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

CBS-Q

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' 3931 3931   414 A'   3517  
2 A' 3459 3459   316 A'   3143  
3 A' 3428 3428   305 A'   3123  
4 A' 3426 3426   316 A'   3110  
5 A' 1741 1741   293 A'   1448  
6 A' 1661 1661   257 A'   1404  
7 A' 1589 1589   261 A'   1328  
8 A' 1496 1496   231 A'   1265  
9 A' 1402 1402   214 A'   1188  
10 A' 1252 1252   154 A'   1098  
11 A' 1230 1230   168 A'   1062  
12 A' 1186 1186   173 A'   1013  
13 A' 1154 1154   166 A'   988  
14 A' 1020 1020   97 A'   923  
15 A' 983 983   85 A'   898  
16 A" 987 987   156 A"   831  
17 A" 957 957   199 A"   758  
18 A" 829 829   155 A"   674  
19 A" 732 732   69 A"   663  
20 A" 691 691   70 A"   621  
21 A" 530 530   -9 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.