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Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

MP2/3-21G

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 Ag 3157 3013   18 Ag   2995  
2 Ag 2180 2081   2 Ag   2079  
3 Ag 1554 1483   53 Ag   1430  
4 Ag 883 843   -35 Ag   878  
5 Au 807 770   34 Au   736  
6 B1u 3158 3014   20 B1u   2994  
7 B1u 1651 1575   -33 B1u   1608  
8 B1u 1490 1422   52 B1u   1370  
9 B2g 923 881   3 B2g   878 assumed under nu4
10 B2g 204 195   -349 B2g   544 moved from nu9 moved from nu9
11 B2u 3233 3086   6 B2u   3080  
12 B2u 1121 1070   10 B2u   1060  
13 B2u 205 195   -20 B2u   215  
14 B3g 3233 3086   27 B3g   3059  
15 B3g 1097 1047    B3g     663 questionable
16 B3g 230 219   -111 B3g   330  
17 B3u 929 887   33 B3u   854  
18 B3u 184 176   -39 B3u   215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9545

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.