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Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

BLYP/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 3042 3025   74 A1   2951  
2 A1 3012 2995   133 A1   2862  
3 A1 1524 1515   47 A1   1468  
4 A1 1141 1135   -18 A1   1153  
5 A1 952 947   -57 A1   1004  
6 A1 152 151   -48 A1   199  
7 A2 1247 1240   -20 A2   1260  
8 A2 980 975   34 A2   941  
9 B1 1246 1240   9 B1   1231  
10 B1 1145 1139   -3 B1   1142  
11 B1 883 878   -50 B1   928  
12 B2 3078 3061   88 B2   2973  
13 B2 3003 2986   52 B2   2934  
14 B2 1502 1493   54 B2   1440  
15 B2 862 857   -26 B2   883  
16 B2 636 632   7 B2   625  
17 E 3058 3041   82 E   2959  
18 E 3003 2987   125 E   2862  
19 E 1495 1487   46 E   1441  
20 E 1268 1261   9 E   1252  
21 E 1222 1215   -2 E   1217  
22 E 857 852   -41 E   893  
23 E 733 729   -16 E   746  
The calculated vibrational frequencies were scaled by 0.9945

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.