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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3065 -15 A1 3080  
2 A1 1574 -1506 A1 3080  
3 A1 1464 -1586 A1 3050  
4 A1 1327 -261 A1 1588  
5 A1 1157 -323 A1 1480  
6 A1 1080 -268 A1 1348  
7 A1 1010 -166 A1 1176  
8 A1 989 -119 A1 1108  
9 A1 838 -183 A1 1021  
10 A1 673 -329 A1 1002  
11 A1 381 -470 A1 851  
12 A2 970 290 A1 680  
13 A2 832 433 A1 399  
14 A2 406 -569 A2 975  
15 A2 52 -786 A2 838  
16 B1 989 590 A2 399  
17 B1 939   A2   internal rotation
18 B1 791 -207 B1 998  
19 B1 700 -236 B1 936  
20 B1 674 -117 B1 791  
21 B1 433 -271 B1 704  
22 B1 164 -511 B1 675  
23 B2 3113 2688 B1 425  
24 B2 3077 2897 B1 180  
25 B2 1598 -1482 B2 3080  
26 B2 1536 -1544 B2 3080  
27 B2 1442 -170 B2 1612  
28 B2 1306 -219 B2 1525  
29 B2 1297 -163 B2 1460  
30 B2 1146 -170 B2 1316  
31 B2 1064 -244 B2 1308  
32 B2 606 -556 B2 1162  
33 B2 508 -561 B2 1069  
34 B2 249 -364 B2 613  
35 A1 3113 2582 B2 531  
36 A1 3086 2821 B2 265  
The calculated vibrational frequencies were scaled by 0.9651

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.