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

B3LYP/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 3469 3347   -328 A   3675  
2 A 3234 3120   18 A   3102  
3 A 3179 3067   45 A   3022  
4 A 3152 3041   46 A   2995  
5 A 3008 2902   -32 A   2934  
6 A 2965 2861   -5 A   2866  
7 A 1724 1664   10 A   1654  
8 A 1572 1517   64 A   1453  
9 A 1512 1459   45 A   1414  
10 A 1456 1405   21 A   1384  
11 A 1346 1299   -21 A   1320  
12 A 1287 1241   -52 A   1293  
13 A 1247 1203   12 A   1191  
14 A 1161 1120   -11 A   1132  
15 A 1048 1012   -98 A   1110  
16 A 1024 988   -50 A   1038  
17 A 986 951   -44 A   995  
18 A 973 939   20 A   919  
19 A 913 881   -4 A   885  
20 A 639 617   11 A   606  
21 A 461 445           
22 A 312 301   -76 A   377  
23 A 283 273   -4 A   277  
24 A 104 101   -87 A   188  
The calculated vibrational frequencies were scaled by 0.9649

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.