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

MP3/cc-pVTZ

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' 3163 2988           
2 A' 3096 2925           
3 A' 3083 2913           
4 A' 3076 2906           
5 A' 1549 1463           
6 A' 1531 1447           
7 A' 1516 1432           
8 A' 1466 1385           
9 A' 1434 1354           
10 A' 1356 1281   -181 A"   1462  
11 A' 1161 1097           
12 A' 1131 1068           
13 A' 1067 1008   -383 A'   1391  
14 A' 917 866           
15 A' 460 435   -866 A"   1301  
16 A' 268 254   -999 A"   1253  
17 A" 3157 2982           
18 A" 3138 2964   1854 A'   1110  
19 A" 3121 2949   1918 A'   1031  
20 A" 1523 1439   388 A'   1051  
21 A" 1343 1269   385 A'   884  
22 A" 1299 1227   337 A"   890  
23 A" 1217 1149           
24 A" 908 857   407 A'   450  
25 A" 772 730   460 A'   270  
26 A" 228 216   6 A"   210  
27 A" 130 123   -6 A"   129  
The calculated vibrational frequencies were scaled by 0.9447

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.