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Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

MP2/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 A1 3533 3080   -0 A1   3080  
2 A1 3522 3071   -9 A1   3080  
3 A1 3510 3060   10 A1   3050  
4 A1 1731 1510   -78 A1   1588  
5 A1 1615 1409   -71 A1   1480  
6 A1 1351 1178   -170 A1   1348  
7 A1 1246 1086   -90 A1   1176  
8 A1 1181 1030   -78 A1   1108  
9 A1 1089 950   -71 A1   1021  
10 A1 1064 928   -74 A1   1002  
11 A1 811 707   -144 A1   851  
12 A1 647 564   -116 A1   680  
13 A1 368 321   -78 A1   399  
14 A2 1060 924   -51 A2   975  
15 A2 927 808   -30 A2   838  
16 A2 438 382   -17 A2   399  
17 A2 53 46    A2     internal rotation
18 B1 1076 939   -59 B1   998  
19 B1 994 866   -70 B1   936  
20 B1 814 710   -81 B1   791  
21 B1 753 657   -47 B1   704  
22 B1 607 529   -146 B1   675  
23 B1 441 385   -40 B1   425  
24 B1 172 150   -30 B1   180  
25 B2 3526 3074   -6 B2   3080  
26 B2 3515 3064   -16 B2   3080  
27 B2 2072 1806   194 B2   1612  
28 B2 1734 1512   -13 B2   1525  
29 B2 1583 1380   -80 B2   1460  
30 B2 1406 1226   -90 B2   1316  
31 B2 1301 1134   -174 B2   1308  
32 B2 1218 1062   -100 B2   1162  
33 B2 1138 992   -77 B2   1069  
34 B2 651 568   -45 B2   613  
35 B2 491 428   -103 B2   531  
36 B2 194 169   -96 B2   265  
The calculated vibrational frequencies were scaled by 0.8719

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.