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Compare vibrational frequencies in CCCBDB for C3H6O (2-Propen-1-ol)

CID/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 A 3641 3388   -287 A   3675  
2 A 3289 3060   -42 A   3102  
3 A 3244 3018   -4 A   3022  
4 A 3207 2984   -11 A   2995  
5 A 3099 2883   -51 A   2934  
6 A 3066 2853   -13 A   2866  
7 A 1773 1650   -4 A   1654  
8 A 1633 1519   66 A   1453  
9 A 1560 1452   38 A   1414  
10 A 1509 1404   20 A   1384  
11 A 1387 1291   -29 A   1320  
12 A 1324 1232   -61 A   1293  
13 A 1298 1208   17 A   1191  
14 A 1199 1115   -16 A   1132  
15 A 1079 1004   -106 A   1110  
16 A 1070 996   -42 A   1038  
17 A 1035 963   -32 A   995  
18 A 1013 943   23 A   919  
19 A 934 869   -16 A   885  
20 A 657 611   5 A   606  
21 A 474 441           
22 A 323 301   -77 A   377  
23 A 280 261   -16 A   277  
24 A 98 91   -97 A   188  
The calculated vibrational frequencies were scaled by 0.9305

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.