return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

M06-2X/6-31G

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' 3279 3279   219 A'   3060  
2 A' 3216 3216   156 A'   3060  
3 A' 3200 3200   185 A'   3015  
4 A' 3189 3189   191 A'   2998  
5 A' 3179 3179   181 A'   2998  
6 A' 3164 3164   226 A'   2938  
7 A' 3064 3064   145 A'   2919  
8 A' 1783 1783   127 A'   1656  
9 A' 1719 1719   117 A'   1602  
10 A' 1538 1538   93 A'   1445  
11 A' 1511 1511   76 A'   1435  
12 A' 1466 1466   75 A'   1391  
13 A' 1440 1440   83 A'   1357  
14 A' 1357 1357   57 A'   1300  
15 A' 1327 1327   73 A'   1254  
16 A' 1219 1219   50 A'   1169  
17 A' 1093 1093   68 A'   1025  
18 A' 996 996   32 A'   964  
19 A' 919 919   79 A'   840  
20 A' 629 629   2 A'   627  
21 A' 399 399   -3 A'   402  
22 A' 223 223   79 A'   144  
23 A" 3123 3123   148 A"   2975  
24 A" 1529 1529   58 A"   1471  
25 A" 1105 1105   96 A"   1009  
26 A" 1072 1072   75 A"   997  
27 A" 1043 1043   122 A"   921  
28 A" 999 999   93 A"   906  
29 A" 828 828   55 A"   773  
30 A" 661 661   34 A"   627  
31 A" 365 365   -91 A"   456  
32 A" 136 136   -35 A"   171  
33 A" 87 87           
The calculated vibrational frequencies were scaled by 1

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.