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

MP2/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' 3556 3100   138 A'   2962  
2 A' 3411 2974   18 A'   2956  
3 A' 3389 2955   50 A'   2905  
4 A' 3375 2943   75 A'   2868  
5 A' 1741 1518   40 A'   1478  
6 A' 1717 1497   39 A'   1458  
7 A' 1699 1481   46 A'   1435  
8 A' 1622 1414   46 A'   1368  
9 A' 1553 1354   24 A'   1330  
10 A' 1421 1239   11 A'   1228  
11 A' 1228 1071   -28 A'   1099  
12 A' 1166 1017   -8 A'   1025  
13 A' 1010 881   -16 A'   897  
14 A' 811 707   59 A'   648  
15 A' 342 298   -13 A'   311  
16 A' 228 199   -25 A'   224  
17 A" 3556 3100   97 A"   3003  
18 A" 3525 3073   111 A"   2962  
19 A" 3505 3056   176 A"   2880  
20 A" 1734 1512   54 A"   1458  
21 A" 1463 1275   -15 A"   1290  
22 A" 1396 1218   5 A"   1213  
23 A" 1199 1045   4 A"   1041  
24 A" 951 829   -30 A"   859  
25 A" 803 700   -40 A"   740  
26 A" 235 205   -27 A"   232  
27 A" 108 95   -38 A"   133  
The calculated vibrational frequencies were scaled by 0.8719

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.