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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3094 14 A1 3080  
2 A1 3078 -2 A1 3080  
3 A1 3067 17 A1 3050  
4 A1 1543 -45 A1 1588  
5 A1 1414 -66 A1 1480  
6 A1 1141 -207 A1 1348  
7 A1 1092 -84 A1 1176  
8 A1 1027 -81 A1 1108  
9 A1 964 -57 A1 1021  
10 A1 934 -68 A1 1002  
11 A1 705 -146 A1 851  
12 A1 568 -112 A1 680  
13 A1 316 -83 A1 399  
14 A2 928 -47 A2 975  
15 A2 807 -31 A2 838  
16 A2 378 -21 A2 399  
17 A2 55   A2   internal rotation
18 B1 945 -53 B1 998  
19 B1 878 -58 B1 936  
20 B1 713 -78 B1 791  
21 B1 650 -54 B1 704  
22 B1 543 -132 B1 675  
23 B1 385 -40 B1 425  
24 B1 147 -33 B1 180  
25 B2 3086 6 B2 3080  
26 B2 3073 -7 B2 3080  
27 B2 1564 -48 B2 1612  
28 B2 1449 -76 B2 1525  
29 B2 1390 -70 B2 1460  
30 B2 1225 -91 B2 1316  
31 B2 1218 -90 B2 1308  
32 B2 1095 -67 B2 1162  
33 B2 1002 -67 B2 1069  
34 B2 564 -49 B2 613  
35 B2 428 -103 B2 531  
36 B2 165 -100 B2 265  
The calculated vibrational frequencies were scaled by 0.883

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.