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

QCISD/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' 3712 3546   29 A'   3517  
2 A' 3323 3174   31 A'   3143  
3 A' 3295 3148   25 A'   3123  
4 A' 3293 3146   36 A'   3110  
5 A' 1592 1521   73 A'   1448  
6 A' 1537 1469   65 A'   1404  
7 A' 1469 1404   76 A'   1328  
8 A' 1390 1328   63 A'   1265  
9 A' 1311 1253   65 A'   1188  
10 A' 1172 1119   21 A'   1098  
11 A' 1158 1107   45 A'   1062  
12 A' 1115 1066   53 A'   1013  
13 A' 1091 1043   55 A'   988  
14 A' 952 910   -13 A'   923  
15 A' 918 877   -21 A'   898  
16 A" 783 748   -83 A"   831  
17 A" 762 728   -30 A"   758  
18 A" 678 647   -27 A"   674  
19 A" 650 621   -42 A"   663  
20 A" 583 557   -64 A"   621  
21 A" 276 263   -276 A"   539  
The calculated vibrational frequencies were scaled by 0.9553

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.