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

ROMP2/TZVP

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 A' 3684 3684   167 A'   3517  
2 A' 3331 3331   188 A'   3143  
3 A' 3307 3307   184 A'   3123  
4 A' 3303 3303   193 A'   3110  
5 A' 1548 1548   100 A'   1448  
6 A' 1513 1513   109 A'   1404  
7 A' 1466 1466   138 A'   1328  
8 A' 1377 1377   112 A'   1265  
9 A' 1293 1293   105 A'   1188  
10 A' 1183 1183   85 A'   1098  
11 A' 1162 1162   100 A'   1062  
12 A' 1113 1113   100 A'   1013  
13 A' 1092 1092   104 A'   988  
14 A' 942 942   19 A'   923  
15 A' 906 906   8 A'   898  
16 A" 747 747   -84 A"   831  
17 A" 702 702   -56 A"   758  
18 A" 663 663   -11 A"   674  
19 A" 634 634   -29 A"   663  
20 A" 547 547   -74 A"   621  
21 A" 262 262   -277 A"   539  
The calculated vibrational frequencies were scaled by 1

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.