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Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

QCISD(T)/6-31G*

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 3208 3078   -3 A1   3081  
2 A1 3196 3066   15 A1   3051  
3 A1 3179 3050   17 A1   3033  
4 A1 2280 2187   -55 A1   2242  
5 A1 1664 1596   -6 A1   1602  
6 A1 1539 1477   -19 A1   1496  
7 A1 1224 1175   -18 A1   1193  
8 A1 1215 1166   -13 A1   1179  
9 A1 1054 1011   -18 A1   1029  
10 A1 1015 974   -28 A1   1002  
11 A1 768 737   -25 A1   762  
12 A1 461 443   -19 A1   462  
13 A2 897 861   -114 A2   975  
14 A2 826 793   -52 A2   845  
15 A2 388 372   -27 A2   399  
16 B1 898 862   -128 B1   990  
17 B1 872 836   -86 B1   922  
18 B1 726 696   -60 B1   756  
19 B1 561 538   -150 B1   688  
20 B1 513 492   -50 B1   542  
21 B1 364 349   -23 B1   372  
22 B1 141 135   -6 B1   141  
23 B2 3203 3073   -14 B2   3087  
24 B2 3188 3058   28 B2   3030  
25 B2 1639 1573   -18 B2   1591  
26 B2 1490 1430   -26 B2   1456  
27 B2 1361 1306   -72 B2   1378  
28 B2 1329 1275   -12 B2   1287  
29 B2 1204 1155   1 B2   1154  
30 B2 1113 1067   -9 B2   1076  
31 B2 633 608   -12 B2   620  
32 B2 538 516   -33 B2   549  
33 B2 159 153   -14 B2   167  
The calculated vibrational frequencies were scaled by 0.9593

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.