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Compare vibrational frequencies in CCCBDB for C3H8 (Propane)

PM3

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 A1 3181 3098   121 A1   2977  
2 A1 3086 3005   43 A1   2962  
3 A1 3038 2959   72 A1   2887  
4 A1 1427 1390   -86 A1   1476  
5 A1 1413 1376   -86 A1   1462  
6 A1 1383 1347   -45 A1   1392  
7 A1 1157 1127   -31 A1   1158  
8 A1 966 941   72 A1   869  
9 A1 410 399   30 A1   369  
10 A2 3079 2999   32 A2   2967  
11 A2 1405 1369   -82 A2   1451  
12 A2 1133 1103   -175 A2   1278  
13 A2 935 910   -30 A2   940  
14 A2 163 159   -57 A2   216  
15 B1 3078 2998   25 B1   2973 B1 & B2 switched
16 B1 2956 2879   -89 B1   2968 B1 & B2 switched
17 B1 1410 1373   -99 B1   1472 B1 & B2 switched
18 B1 1128 1098   -94 B1   1192 B1 & B2 switched
19 B1 801 780   32 B1   748 B1 & B2 switched
20 B1 201 196   -72 B1   268 B1 & B2 switched
21 B2 3182 3099   131 B2   2968 B1 & B2 switched
22 B2 3084 3004   117 B2   2887 B1 & B2 switched
23 B2 1430 1392   -72 B2   1464 B1 & B2 switched
24 B2 1411 1374   -4 B2   1378 B1 & B2 switched
25 B2 1316 1282   -56 B2   1338 B1 & B2 switched
26 B2 1135 1106   52 B2   1054 B1 & B2 switched
27 B2 955 930   8 B2   922 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.974

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.