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Compare vibrational frequencies in CCCBDB for CH2FCH2CH3 (1-Fluoropropane)

PBEPBE/6-31G

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' 3076 3034           
2 A' 2995 2953           
3 A' 2981 2940           
4 A' 2975 2934           
5 A' 1518 1497           
6 A' 1504 1483           
7 A' 1496 1476           
8 A' 1417 1397           
9 A' 1389 1370           
10 A' 1320 1302   -160 A"   1462  
11 A' 1134 1118           
12 A' 1042 1027           
13 A' 987 973   -418 A'   1391  
14 A' 894 882           
15 A' 432 426   -875 A"   1301  
16 A' 254 251   -1002 A"   1253  
17 A" 3067 3025           
18 A" 3043 3001   1891 A'   1110  
19 A" 3021 2979   1948 A'   1031  
20 A" 1503 1482   431 A'   1051  
21 A" 1301 1283   399 A'   884  
22 A" 1242 1225   335 A"   890  
23 A" 1154 1139           
24 A" 898 885   435 A'   450  
25 A" 775 764   494 A'   270  
26 A" 230 227   17 A"   210  
27 A" 126 124   -5 A"   129  
The calculated vibrational frequencies were scaled by 0.9862

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.