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

wB97X-D/TZVP

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' 3139 2998   36 A'   2962  
2 A' 3119 2978   22 A'   2956  
3 A' 3072 2933   28 A'   2905  
4 A' 3050 2913   45 A'   2868  
5 A' 1513 1445   -33 A'   1478  
6 A' 1500 1432   -26 A'   1458  
7 A' 1496 1429   -6 A'   1435  
8 A' 1429 1364   -4 A'   1368  
9 A' 1380 1318   -12 A'   1330  
10 A' 1268 1211   -17 A'   1228  
11 A' 1129 1078   -21 A'   1099  
12 A' 1051 1004   -21 A'   1025  
13 A' 921 879   -18 A'   897  
14 A' 675 645   -3 A'   648  
15 A' 316 302   -9 A'   311  
16 A' 218 208   -16 A'   224  
17 A" 3185 3042   39 A"   3003  
18 A" 3128 2987   25 A"   2962  
19 A" 3106 2966   86 A"   2880  
20 A" 1504 1436   -22 A"   1458  
21 A" 1331 1271   -19 A"   1290  
22 A" 1247 1191   -22 A"   1213  
23 A" 1071 1023   -18 A"   1041  
24 A" 871 831   -28 A"   859  
25 A" 756 722   -18 A"   740  
26 A" 221 211   -21 A"   232  
27 A" 101 97   -36 A"   133  
The calculated vibrational frequencies were scaled by 0.955

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.