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

wB97X-D/aug-cc-pVDZ

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' 3144 3010           
2 A' 3074 2943           
3 A' 3056 2925           
4 A' 3050 2920           
5 A' 1502 1438           
6 A' 1495 1431           
7 A' 1479 1415           
8 A' 1427 1366           
9 A' 1402 1342           
10 A' 1323 1267   -195 A"   1462  
11 A' 1142 1093           
12 A' 1070 1024           
13 A' 1042 998   -393 A'   1391  
14 A' 905 867           
15 A' 454 435   -866 A"   1301  
16 A' 276 264   -989 A"   1253  
17 A" 3138 3004           
18 A" 3118 2984   1874 A'   1110  
19 A" 3103 2970   1939 A'   1031  
20 A" 1478 1415   364 A'   1051  
21 A" 1314 1258   374 A'   884  
22 A" 1267 1213   323 A"   890  
23 A" 1186 1135           
24 A" 895 857   407 A'   450  
25 A" 768 736   466 A'   270  
26 A" 221 211   1 A"   210  
27 A" 131 126   -3 A"   129  
The calculated vibrational frequencies were scaled by 0.9573

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.