Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)
MP2/6-31+G**
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 |
|
|
|
|
-3062 |
Ag |
|
3062 |
|
2 |
|
|
|
|
-1686 |
Ag |
|
1686 |
|
3 |
|
|
|
|
-1667 |
Ag |
|
1667 |
|
4 |
|
|
|
|
-1147 |
Ag |
|
1147 |
|
5 |
|
|
|
|
-770 |
Ag |
|
770 |
|
6 |
|
|
|
|
-443 |
Ag |
|
443 |
|
7 |
|
|
|
| |
Au |
|
|
|
8 |
|
|
|
| |
Au |
|
|
|
9 |
|
|
|
|
-745 |
B1g |
|
745 |
B2G in ref |
10 |
|
|
|
|
-3062 |
B1u |
|
3062 |
B2G in ref |
11 |
|
|
|
|
-1668 |
B1u |
|
1668 |
B2G in ref |
12 |
|
|
|
|
-1354 |
B1u |
|
1354 |
B2G in ref |
13 |
|
|
|
|
-944 |
B1u |
|
944 |
B2G in ref |
14 |
|
|
|
|
-728 |
B1u |
|
728 |
B2G in ref |
15 |
|
|
|
|
-998 |
B2g |
|
998 |
B3G in ref |
16 |
|
|
|
|
-794 |
B2g |
|
794 |
B3G in ref |
17 |
|
|
|
|
-241 |
B2g |
|
241 |
B3G in ref |
18 |
|
|
|
|
-3062 |
B2u |
|
3062 |
B3U in ref |
19 |
|
|
|
|
-1592 |
B2u |
|
1592 |
B3U in ref |
20 |
|
|
|
|
-1299 |
B2u |
|
1299 |
B3U in ref |
21 |
|
|
|
|
-1066 |
B2u |
|
1066 |
B3U in ref |
22 |
|
|
|
|
-408 |
B2u |
|
408 |
B3U in ref |
23 |
|
|
|
|
-3044 |
B3g |
|
3044 |
B1G in ref |
24 |
|
|
|
|
-1374 |
B3g |
|
1374 |
B1G in ref |
25 |
|
|
|
|
-1211 |
B3g |
|
1211 |
B1G in ref |
26 |
|
|
|
|
-600 |
B3g |
|
600 |
B1G in ref |
27 |
|
|
|
|
-476 |
B3g |
|
476 |
B1G in ref |
28 |
|
|
|
|
-882 |
B3u |
|
882 |
B1U in ref |
29 |
|
|
|
|
-505 |
B3u |
|
505 |
B1U in ref |
30 |
|
|
|
|
-109 |
B3u |
|
109 |
B1U in ref |
The calculated vibrational frequencies were scaled by 0.9406
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.