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

HF/CEP-121G*

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 4140 3740   65 A   3675  
2 A 3388 3061   -41 A   3102  
3 A 3331 3009   -13 A   3022  
4 A 3298 2979   -16 A   2995  
5 A 3215 2904   -30 A   2934  
6 A 3169 2863   -3 A   2866  
7 A 1838 1661   7 A   1654  
8 A 1656 1496   43 A   1453  
9 A 1604 1449   35 A   1414  
10 A 1541 1392   8 A   1384  
11 A 1409 1273   -47 A   1320  
12 A 1381 1248   -45 A   1293  
13 A 1347 1217   26 A   1191  
14 A 1252 1131   -0 A   1132  
15 A 1171 1058   -52 A   1110  
16 A 1124 1015   -22 A   1038  
17 A 1064 961   -34 A   995  
18 A 1043 942   23 A   919  
19 A 974 880   -5 A   885  
20 A 701 634   28 A   606  
21 A 472 426           
22 A 357 322   -55 A   377  
23 A 281 253   -24 A   277  
24 A 119 108   -80 A   188  
The calculated vibrational frequencies were scaled by 0.9034

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.