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 C3H6O (2-Propen-1-ol)

B2PLYP=FULLultrafine/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 A 3821 3662   -13 A   3675  
2 A 3264 3127   25 A   3102  
3 A 3186 3053   31 A   3022  
4 A 3164 3032   37 A   2995  
5 A 3030 2903   -31 A   2934  
6 A 2987 2862   -4 A   2866  
7 A 1724 1652   -1 A   1654  
8 A 1503 1440   -13 A   1453  
9 A 1475 1413   -1 A   1414  
10 A 1422 1362   -21 A   1384  
11 A 1305 1251   -69 A   1320  
12 A 1279 1226   -67 A   1293  
13 A 1240 1188   -3 A   1191  
14 A 1163 1114   -17 A   1132  
15 A 1087 1041   -69 A   1110  
16 A 1028 985   -53 A   1038  
17 A 971 930   -65 A   995  
18 A 946 906   -13 A   919  
19 A 925 886   1 A   885  
20 A 652 625   19 A   606  
21 A 449 430           
22 A 328 314   -63 A   377  
23 A 257 246   -31 A   277  
24 A 114 109   -79 A   188  
The calculated vibrational frequencies were scaled by 0.9582

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.