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Compare vibrational frequencies in CCCBDB for C5H8O (Methyl cyclopropyl ketone)

M06-2X/STO-3G

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' 3619 3619   513 A'   3106  
2 A' 3560 3560   506 A'   3054  
3 A' 3527 3527   504 A'   3023  
4 A' 3467 3467   497 A'   2970  
5 A' 3372 3372   443 A'   2929  
6 A' 1937 1937   212 A'   1725  
7 A' 1673 1673   215 A'   1458  
8 A' 1647 1647   206 A'   1441  
9 A' 1547 1547   161 A'   1386  
10 A' 1507 1507   155 A'   1352  
11 A' 1332 1332   131 A'   1201  
12 A' 1253 1253   83 A'   1170  
13 A' 1244 1244   148 A'   1096  
14 A' 1178 1178   140 A'   1038  
15 A' 1076 1076   118 A'   958  
16 A' 1028 1028   128 A'   900  
17 A' 850 850   42 A'   808  
18 A' 797 797   49 A'   748  
19 A' 588 588   1 A'   587  
20 A' 363 363   -22 A'   385  
21 A' 207 207   -39 A'   246  
22 A" 3615 3615   529 A"   3086  
23 A" 3537 3537   520 A"   3017  
24 A" 3459 3459   493 A"   2966  
25 A" 1672 1672   185 A"   1487  
26 A" 1593 1593   169 A"   1424  
27 A" 1305 1305   129 A"   1176  
28 A" 1250 1250   138 A"   1112  
29 A" 1234 1234   162 A"   1072  
30 A" 1134 1134   106 A"   1028  
31 A" 1046 1046   181 A"   865  
32 A" 908 908   86 A"   822  
33 A" 604 604   3 A"   601  
34 A" 247 247   -18 A"   265  
35 A" 135 135   10 A"   125  
36 A" 28 28   -33 A"   61  
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.