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

wB97X-D/cc-pVTZ

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' 3135 2997   35 A'   2962  
2 A' 3112 2975   19 A'   2956  
3 A' 3066 2931   26 A'   2905  
4 A' 3047 2913   45 A'   2868  
5 A' 1511 1444   -34 A'   1478  
6 A' 1497 1431   -27 A'   1458  
7 A' 1494 1428   -7 A'   1435  
8 A' 1426 1364   -4 A'   1368  
9 A' 1375 1315   -15 A'   1330  
10 A' 1261 1205   -23 A'   1228  
11 A' 1127 1077   -22 A'   1099  
12 A' 1051 1005   -20 A'   1025  
13 A' 920 880   -17 A'   897  
14 A' 679 649   1 A'   648  
15 A' 317 303   -8 A'   311  
16 A' 217 207   -17 A'   224  
17 A" 3175 3035   32 A"   3003  
18 A" 3122 2985   23 A"   2962  
19 A" 3099 2962   82 A"   2880  
20 A" 1501 1435   -23 A"   1458  
21 A" 1328 1270   -20 A"   1290  
22 A" 1245 1191   -22 A"   1213  
23 A" 1068 1021   -20 A"   1041  
24 A" 868 830   -29 A"   859  
25 A" 752 719   -21 A"   740  
26 A" 210 200   -32 A"   232  
27 A" 100 96   -37 A"   133  
The calculated vibrational frequencies were scaled by 0.956

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.