Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)
LSDA/STO-3G
18 11 26 13 55
Frequency in cm-1
|
Calculated |
  |
Experimental |
Mode Number |
Symmetry |
Frequency |
Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry |
Harmonic Frequency |
Fundamental Frequency |
Comment |
1 |
|
|
|
|
-3099 |
A' |
|
3099 |
|
2 |
|
|
|
|
-3081 |
A' |
|
3081 |
|
3 |
|
|
|
|
-3081 |
A' |
|
3081 |
|
4 |
|
|
|
|
-3043 |
A' |
|
3043 |
|
5 |
|
|
|
|
-3034 |
A' |
|
3034 |
|
6 |
|
|
|
|
-2806 |
A' |
|
2806 |
|
7 |
|
|
|
|
-1728 |
A' |
|
1728 |
|
8 |
|
|
|
|
-1614 |
A' |
|
1614 |
|
9 |
|
|
|
|
-1603 |
A' |
|
1603 |
|
10 |
|
|
|
|
-1492 |
A' |
|
1492 |
|
11 |
|
|
|
|
-1460 |
A' |
|
1460 |
|
12 |
|
|
|
|
-1387 |
A' |
|
1387 |
|
13 |
|
|
|
|
-1314 |
A' |
|
1314 |
|
14 |
|
|
|
|
-1276 |
A' |
|
1276 |
|
15 |
|
|
|
|
-1202 |
A' |
|
1202 |
|
16 |
|
|
|
|
-1168 |
A' |
|
1168 |
|
17 |
|
|
|
|
-1158 |
A' |
|
1158 |
|
18 |
|
|
|
|
-1074 |
A' |
|
1074 |
|
19 |
|
|
|
|
-1026 |
A' |
|
1026 |
|
20 |
|
|
|
|
-996 |
A' |
|
996 |
|
21 |
|
|
|
|
-825 |
A' |
|
825 |
|
22 |
|
|
|
|
-649 |
A' |
|
649 |
|
23 |
|
|
|
|
-617 |
A' |
|
617 |
|
24 |
|
|
|
|
-437 |
A' |
|
437 |
|
25 |
|
|
|
|
-224 |
A' |
|
224 |
|
26 |
|
|
|
|
-1003 |
A" |
|
1003 |
|
27 |
|
|
|
|
-996 |
A" |
|
996 |
|
28 |
|
|
|
|
-978 |
A" |
|
978 |
|
29 |
|
|
|
|
-918 |
A" |
|
918 |
|
30 |
|
|
|
|
-852 |
A" |
|
852 |
|
31 |
|
|
|
|
-740 |
A" |
|
740 |
|
32 |
|
|
|
|
-688 |
A" |
|
688 |
|
33 |
|
|
|
|
-450 |
A" |
|
450 |
|
34 |
|
|
|
|
-400 |
A" |
|
400 |
|
35 |
|
|
|
|
-217 |
A" |
|
217 |
|
36 |
|
|
|
|
-111 |
A" |
|
111 |
|
The calculated vibrational frequencies were scaled by 0.8955
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.