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Compare vibrational frequencies in CCCBDB for CH3CH2CH2Br (n-propyl bromide)

B3PW91/STO-3G

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' 3507 3104   142 A'   2962  
2 A' 3370 2983   27 A'   2956  
3 A' 3352 2966   61 A'   2905  
4 A' 3334 2951   83 A'   2868  
5 A' 1697 1502   24 A'   1478  
6 A' 1673 1480   22 A'   1458  
7 A' 1653 1463   28 A'   1435  
8 A' 1580 1398   30 A'   1368  
9 A' 1507 1334   4 A'   1330  
10 A' 1384 1225   -3 A'   1228  
11 A' 1203 1065   -34 A'   1099  
12 A' 1141 1010   -15 A'   1025  
13 A' 989 876   -21 A'   897  
14 A' 779 689   41 A'   648  
15 A' 334 296   -15 A'   311  
16 A' 221 196   -28 A'   224  
17 A" 3508 3104   101 A"   3003  
18 A" 3480 3080   118 A"   2962  
19 A" 3463 3065   185 A"   2880  
20 A" 1689 1495   37 A"   1458  
21 A" 1425 1261   -29 A"   1290  
22 A" 1360 1203   -10 A"   1213  
23 A" 1166 1032   -9 A"   1041  
24 A" 932 824   -35 A"   859  
25 A" 793 701   -39 A"   740  
26 A" 232 206   -26 A"   232  
27 A" 110 97   -36 A"   133  
The calculated vibrational frequencies were scaled by 0.885

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.