Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)
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 |
|
|
|
|
-3066 |
A' |
|
3066 |
|
2 |
|
|
|
|
-2958 |
A' |
|
2958 |
|
3 |
|
|
|
|
-2916 |
A' |
|
2916 |
|
4 |
|
|
|
|
-2902 |
A' |
|
2902 |
|
5 |
|
|
|
|
-2852 |
A' |
|
2852 |
|
6 |
|
|
|
|
-1616 |
A' |
|
1616 |
|
7 |
|
|
|
|
-1467 |
A' |
|
1467 |
|
8 |
|
|
|
|
-1449 |
A' |
|
1449 |
|
9 |
|
|
|
|
-1302 |
A' |
|
1302 |
|
10 |
|
|
|
|
-1284 |
A' |
|
1284 |
|
11 |
|
|
|
|
-1213 |
A' |
|
1213 |
|
12 |
|
|
|
|
-1048 |
A' |
|
1048 |
|
13 |
|
|
|
|
-964 |
A' |
|
964 |
|
14 |
|
|
|
|
-962 |
A' |
|
962 |
|
15 |
|
|
|
|
-904 |
A' |
|
904 |
|
16 |
|
|
|
|
-692 |
A' |
|
692 |
|
17 |
|
|
|
|
-603 |
A' |
|
603 |
|
18 |
|
|
|
|
-254 |
A' |
|
254 |
|
19 |
|
|
|
|
-3039 |
A" |
|
3039 |
|
20 |
|
|
|
|
-2967 |
A" |
|
2967 |
|
21 |
|
|
|
|
-2927 |
A" |
|
2927 |
|
22 |
|
|
|
|
-1467 |
A" |
|
1467 |
|
23 |
|
|
|
|
-1432 |
A" |
|
1432 |
|
24 |
|
|
|
|
-1356 |
A" |
|
1356 |
|
25 |
|
|
|
|
-1302 |
A" |
|
1302 |
|
26 |
|
|
|
|
-1297 |
A" |
|
1297 |
|
27 |
|
|
|
|
-1207 |
A" |
|
1207 |
|
28 |
|
|
|
|
-1113 |
A" |
|
1113 |
|
29 |
|
|
|
|
-1082 |
A" |
|
1082 |
|
30 |
|
|
|
|
-937 |
A" |
|
937 |
|
31 |
|
|
|
|
-800 |
A" |
|
800 |
|
32 |
|
|
|
|
-702 |
A" |
|
702 |
|
33 |
|
|
|
|
-387 |
A" |
|
387 |
|
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.