[molpro-user] normal mode coordinates

Eryin Feng fengbf at mail.ahnu.edu.cn
Thu Nov 25 15:33:09 GMT 2010

Dear molpro user,

In my work, i try to get the normal mode coordinates of a molecule by molpro, but when i compare the result get from molpro with from  Gaussian98 code, I find the different results !  

For example:  O--C--S  (linear molecule),  V3 antisymmetry normal mode (Q3) : 

in Gaussian:  Q3:  -0.50 Oz + 0.86 Cz - 0.07 Sz      ( molecule located Z axis)

in molpro:    Q3:  -0.14098 Oz + 0.2364 Cz -0.01822 Sz

Can you give me some suggestions?

thanks in advance!

Eryin Feng

department of physics,
Anhui normal university,China
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