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

CCD/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' 3728 3534   17 A'   3517  
2 A' 3332 3159   16 A'   3143  
3 A' 3304 3132   9 A'   3123  
4 A' 3302 3131   21 A'   3110  
5 A' 1603 1520   72 A'   1448  
6 A' 1548 1468   64 A'   1404  
7 A' 1487 1410   82 A'   1328  
8 A' 1402 1329   64 A'   1265  
9 A' 1318 1249   61 A'   1188  
10 A' 1179 1118   20 A'   1098  
11 A' 1174 1113   50 A'   1062  
12 A' 1125 1066   53 A'   1013  
13 A' 1101 1044   56 A'   988  
14 A' 959 909   -14 A'   923  
15 A' 924 876   -22 A'   898  
16 A" 784 744   -87 A"   831  
17 A" 764 725   -33 A"   758  
18 A" 682 647   -27 A"   674  
19 A" 657 622   -41 A"   663  
20 A" 589 559   -62 A"   621  
21 A" 295 280   -259 A"   539  
The calculated vibrational frequencies were scaled by 0.948

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.