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

MP2/SDD

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' 3132 3023           
2 A' 3081 2974           
3 A' 3060 2954           
4 A' 3020 2916           
5 A' 1552 1498           
6 A' 1545 1492           
7 A' 1537 1484           
8 A' 1464 1414           
9 A' 1439 1389           
10 A' 1369 1321   -141 A"   1462  
11 A' 1159 1118           
12 A' 1048 1011           
13 A' 956 922   -469 A'   1391  
14 A' 894 863           
15 A' 426 411   -890 A"   1301  
16 A' 258 249   -1004 A"   1253  
17 A" 3164 3054           
18 A" 3127 3019   1909 A'   1110  
19 A" 3108 3000   1969 A'   1031  
20 A" 1544 1491   440 A'   1051  
21 A" 1333 1287   403 A'   884  
22 A" 1280 1236   346 A"   890  
23 A" 1177 1136           
24 A" 924 892   442 A'   450  
25 A" 797 770   500 A'   270  
26 A" 228 220   10 A"   210  
27 A" 121 117   -12 A"   129  
The calculated vibrational frequencies were scaled by 0.9653

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.