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

TPSSh/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' 3111 3025           
2 A' 3034 2951           
3 A' 3026 2943           
4 A' 3013 2929           
5 A' 1507 1466           
6 A' 1497 1456           
7 A' 1484 1443           
8 A' 1418 1379           
9 A' 1407 1368           
10 A' 1319 1282   -180 A"   1462  
11 A' 1135 1103           
12 A' 1063 1033           
13 A' 1040 1011   -380 A'   1391  
14 A' 897 873           
15 A' 441 429   -872 A"   1301  
16 A' 255 247   -1006 A"   1253  
17 A" 3101 3015           
18 A" 3078 2993   1883 A'   1110  
19 A" 3053 2969   1938 A'   1031  
20 A" 1492 1450   399 A'   1051  
21 A" 1307 1271   387 A'   884  
22 A" 1256 1222   332 A"   890  
23 A" 1180 1148           
24 A" 882 858   408 A'   450  
25 A" 763 742   472 A'   270  
26 A" 236 229   19 A"   210  
27 A" 124 120   -9 A"   129  
The calculated vibrational frequencies were scaled by 0.9724

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.