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Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

B3LYP/aug-cc-pVDZ

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 3123 3030   35 Ag   2995  
2 Ag 2203 2138   59 Ag   2079  
3 Ag 1451 1408   -22 Ag   1430  
4 Ag 903 877   -1 Ag   878  
5 Au 763 741   5 Au   736  
6 B1u 3126 3033   39 B1u   2994  
7 B1u 1677 1628   20 B1u   1608  
8 B1u 1395 1354   -16 B1u   1370  
9 B2g 891 864   -14 B2g   878 assumed under nu4
10 B2g 407 395   -149 B2g   544 moved from nu9 moved from nu9
11 B2u 3208 3113   33 B2u   3080  
12 B2u 1026 996   -64 B2u   1060  
13 B2u 212 206   -9 B2u   215  
14 B3g 3208 3113   54 B3g   3059  
15 B3g 976 947    B3g     663 questionable
16 B3g 69 67   -263 B3g   330  
17 B3u 896 869   15 B3u   854  
18 B3u 206 200   -15 B3u   215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9704

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.