Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)
B3LYP/6-311+G(3df,2p)
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 |
|
|
|
|
-3080 |
A |
|
3080 |
A1 |
2 |
|
|
|
|
-3012 |
A |
|
3012 |
A1 |
3 |
|
|
|
|
-3012 |
A |
|
3012 |
A1 |
4 |
|
|
|
|
-2900 |
A |
|
2900 |
A1 |
5 |
|
|
|
|
-1644 |
A |
|
1644 |
A1 |
6 |
|
|
|
|
-1433 |
A |
|
1433 |
A1 |
7 |
|
|
|
|
-1413 |
A |
|
1413 |
A1 |
8 |
|
|
|
|
-1295 |
A |
|
1295 |
A1 |
9 |
|
|
|
|
-1263 |
A |
|
1263 |
A2 |
10 |
|
|
|
|
-1120 |
A |
|
1120 |
A1 |
11 |
|
|
|
|
-995 |
A |
|
995 |
A2 |
12 |
|
|
|
|
-918 |
A |
|
918 |
A2 |
13 |
|
|
|
|
-876 |
A |
|
876 |
A1 |
14 |
|
|
|
|
-562 |
A |
|
562 |
A2 |
15 |
|
|
|
|
-421 |
A |
|
421 |
A1 |
16 |
|
|
|
|
-137 |
A |
|
137 |
A2 |
17 |
|
|
|
|
-102 |
A |
|
102 |
A1 |
18 |
|
|
|
|
-3080 |
B |
|
3080 |
B1 |
19 |
|
|
|
|
-3012 |
B |
|
3012 |
B1 |
20 |
|
|
|
|
-3012 |
B |
|
3012 |
B1 |
21 |
|
|
|
|
-2982 |
B |
|
2982 |
B2 |
22 |
|
|
|
|
-1640 |
B |
|
1640 |
B1 |
23 |
|
|
|
|
-1413 |
B |
|
1413 |
B1 |
24 |
|
|
|
|
-1314 |
B |
|
1314 |
B1 |
25 |
|
|
|
|
-1280 |
B |
|
1280 |
B1 |
26 |
|
|
|
|
-1060 |
B |
|
1060 |
B1 |
27 |
|
|
|
|
-995 |
B |
|
995 |
B1 |
28 |
|
|
|
|
-995 |
B |
|
995 |
B2 |
29 |
|
|
|
|
-920 |
B |
|
920 |
B2 |
30 |
|
|
|
|
-760 |
B |
|
760 |
B2 |
31 |
|
|
|
|
-721 |
B |
|
721 |
B2 |
32 |
|
|
|
|
-421 |
B |
|
421 |
B1 |
33 |
|
|
|
|
-331 |
B |
|
331 |
B2 |
The calculated vibrational frequencies were scaled by 0.967
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.