return to home page

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

Compare vibrational frequencies in CCCBDB for CH2CHCHClCH3 (1-Butene, 3-chloro-)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3164 76 A 3088  
2 A 3120 103 A 3017  
3 A 3105 94 A 3011  
4 A 3082 92 A 2990  
5 A 3028 54 A 2974  
6 A 3020 53 A 2967  
7 A 2958 31 A 2927  
8 A 1636 -9 A 1645  
9 A 1489 37 A 1452  
10 A 1483 36 A 1447  
11 A 1400 -24 A 1424  
12 A 1390 15 A 1375  
13 A 1276 -21 A 1297  
14 A 1247 -36 A 1283  
15 A 1194 -39 A 1233  
16 A 1126 -48 A 1174  
17 A 1051 -39 A 1090  
18 A 999 -26 A 1025  
19 A 980 -8 A 988  
20 A 938 -28 A 966  
21 A 899 -32 A 931  
22 A 828 -36 A 864  
23 A 695 -13 A 708  
24 A 602 -23 A 625  
25 A 428 -28 A 456  
26 A 283 -36 A 319  
27 A 269 -36 A 305  
28 A 241 -42 A 283  
29 A 202 -43 A 245  
30 A 83 -9 A 92  
The calculated vibrational frequencies were scaled by 0.8924

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.