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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3108 -237 A' 3345  
2 A' 3104 129 A' 2975  
3 A' 3097 147 A' 2950  
4 A' 2994 76 A' 2918  
5 A' 2988 83 A' 2905  
6 A' 2940 53 A' 2887  
7 A' 1637 23 A' 1614  
8 A' 1478 11 A' 1467  
9 A' 1458 15 A' 1443  
10 A' 1346 -44 A' 1390  
11 A' 1252 -39 A' 1291  
12 A' 1188 -49 A' 1237  
13 A' 1101 -36 A' 1137  
14 A' 1084 -36 A' 1120  
15 A' 956 -94 A' 1050  
16 A' 892 -73 A' 965  
17 A' 850 62 A' 788  
18 A' 737 -15 A' 752  
19 A' 609 3 A' 606  
20 A' 378 -70 A' 448  
21 A' 99 -75 A' 174  
22 A" 3268 -143 A" 3411  
23 A" 3102 132 A" 2970  
24 A" 2989 32 A" 2957  
25 A" 1451 -1 A" 1452  
26 A" 1323 110 A" 1213  
27 A" 1241 56 A" 1185  
28 A" 1214 46 A" 1168  
29 A" 1189 153 A" 1036  
30 A" 1172   A"   947 questionable
31 A" 983 58 A" 925  
32 A" 950 38 A" 912  
33 A" 921 38 A" 883  
34 A" 748 -40 A" 788  
35 A" 326 -28 A" 354  
36 A" 198 -42 A" 240  
The calculated vibrational frequencies were scaled by 0.8789

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.