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Compare vibrational frequencies in CCCBDB for C5H6 (Propellane)

B2PLYP=FULLultrafine/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' 3186 3186   157 A1'   3029  
2 A1' 1575 1575   73 A1'   1502  
3 A1' 1032 1032   -92 A1'   1124  
4 A1' 932 932   24 A1'   908  
5 A1" 959 959           
6 A2' 3272 3272           
7 A2' 958 958           
8 A2" 1171 1171   47 A2"   1124 renumbered from 14
9 A2" 504 504   -111 A2"   615 renumbered from 15
10 E' 3277 3277   197 E'   3080 renumbered from 7
11 E' 3181 3181   161 E'   3020 renumbered from 8
12 E' 1532 1532   73 E'   1459 renumbered from 9
13 E' 1172 1172   -14 E'   1186 renumbered from 10
14 E' 1054 1054   -29 E'   1083 renumbered from 11
15 E' 546 546   17 E'   529 renumbered from 12
16 E" 1168 1168   22 E"   1146  
17 E" 1129 1129   65 E"   1064  
18 E" 656 656   -58 E"   714  
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.