return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

B3PW91/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 3133 3022   27 Ag   2995  
2 Ag 2218 2139   60 Ag   2079  
3 Ag 1443 1392   -38 Ag   1430  
4 Ag 908 875   -3 Ag   878  
5 Au 765 738   2 Au   736  
6 B1u 3136 3025   31 B1u   2994  
7 B1u 1689 1629   21 B1u   1608  
8 B1u 1388 1339   -31 B1u   1370  
9 B2g 885 853   -25 B2g   878 assumed under nu4
10 B2g 445 429   -115 B2g   544 moved from nu9 moved from nu9
11 B2u 3223 3109   29 B2u   3080  
12 B2u 1020 984   -76 B2u   1060  
13 B2u 214 206   -9 B2u   215  
14 B3g 3223 3109   50 B3g   3059  
15 B3g 972 938    B3g     663 questionable
16 B3g 157 151   -179 B3g   330  
17 B3u 890 858   4 B3u   854  
18 B3u 210 202   -13 B3u   215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9646

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.