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Compare vibrational frequencies in CCCBDB for C5H6 (Propellane)

PBEPBE/3-21G*

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 A1' 3092 2949   -80 A1'   3029  
2 A1' 1512 1442   -60 A1'   1502  
3 A1' 1041 993   -131 A1'   1124  
4 A1' 914 871   -37 A1'   908  
5 A1" 916 874           
6 A2' 3182 3034           
7 A2' 915 872           
8 A2" 1106 1055   -69 A2"   1124 renumbered from 14
9 A2" 512 488   -127 A2"   615 renumbered from 15
10 E' 3186 3038   -42 E'   3080 renumbered from 7
11 E' 3089 2945   -75 E'   3020 renumbered from 8
12 E' 1462 1394   -65 E'   1459 renumbered from 9
13 E' 1138 1085   -101 E'   1186 renumbered from 10
14 E' 1046 997   -86 E'   1083 renumbered from 11
15 E' 532 508   -21 E'   529 renumbered from 12
16 E" 1128 1076   -70 E"   1146  
17 E" 1071 1021   -43 E"   1064  
18 E" 669 638   -76 E"   714  
The calculated vibrational frequencies were scaled by 0.9535

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.