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Compare vibrational frequencies in CCCBDB for C5H6 (Propellane)

HF/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' 3338 3013   -16 A1'   3029  
2 A1' 1662 1500   -2 A1'   1502  
3 A1' 1085 979   -145 A1'   1124  
4 A1' 992 895   -13 A1'   908  
5 A1" 1027 927           
6 A2' 3419 3086           
7 A2' 1010 912           
8 A2" 1271 1147   23 A2"   1124 renumbered from 14
9 A2" 428 386   -229 A2"   615 renumbered from 15
10 E' 3425 3091   11 E'   3080 renumbered from 7
11 E' 3332 3007   -13 E'   3020 renumbered from 8
12 E' 1620 1462   3 E'   1459 renumbered from 9
13 E' 1264 1141   -45 E'   1186 renumbered from 10
14 E' 1132 1021   -62 E'   1083 renumbered from 11
15 E' 580 523   -6 E'   529 renumbered from 12
16 E" 1263 1140   -6 E"   1146  
17 E" 1223 1104   40 E"   1064  
18 E" 667 602   -112 E"   714  
The calculated vibrational frequencies were scaled by 0.9026

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.