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

Compare vibrational frequencies in CCCBDB for C3H4N2 (1H-Imidazole)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3548 31 A' 3517  
2 A' 3170 27 A' 3143  
3 A' 3148 25 A' 3123  
4 A' 3145 35 A' 3110  
5 A' 1516 68 A' 1448  
6 A' 1466 62 A' 1404  
7 A' 1407 79 A' 1328  
8 A' 1329 64 A' 1265  
9 A' 1243 55 A' 1188  
10 A' 1114 16 A' 1098  
11 A' 1106 44 A' 1062  
12 A' 1063 50 A' 1013  
13 A' 1037 49 A' 988  
14 A' 896 -27 A' 923  
15 A' 862 -36 A' 898  
16 A" 791 -40 A" 831  
17 A" 774 16 A" 758  
18 A" 678 4 A" 674  
19 A" 630 -33 A" 663  
20 A" 587 -34 A" 621  
21 A" 423 -116 A" 539  
The calculated vibrational frequencies were scaled by 0.9454

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.