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 (Cyclopentene)

DREIDING

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' 3038 2844   -222 A'   3066  
2 A' 3034 2840   -118 A'   2958  
3 A' 3021 2827   -89 A'   2916  
4 A' 2976 2786   -116 A'   2902  
5 A' 2950 2761   -91 A'   2852  
6 A' 1917 1794   178 A'   1616  
7 A' 1729 1618   151 A'   1467  
8 A' 1637 1532   83 A'   1449  
9 A' 1499 1403   101 A'   1302  
10 A' 1406 1316   32 A'   1284  
11 A' 1273 1192   -21 A'   1213  
12 A' 1116 1045   -3 A'   1048  
13 A' 1021 956   -8 A'   964  
14 A' 981 918   -44 A'   962  
15 A' 961 900   -4 A'   904  
16 A' 891 834   142 A'   692  
17 A' 585 548   -55 A'   603  
18 A' 104 98   -156 A'   254  
19 A" 3036 2842   -197 A"   3039  
20 A" 3001 2809   -158 A"   2967  
21 A" 2962 2772   -155 A"   2927  
22 A" 1730 1619   152 A"   1467  
23 A" 1680 1572   140 A"   1432  
24 A" 1553 1454   98 A"   1356  
25 A" 1489 1394   92 A"   1302  
26 A" 1422 1331   34 A"   1297  
27 A" 1338 1253   46 A"   1207  
28 A" 1193 1117   4 A"   1113  
29 A" 1153 1079   -3 A"   1082  
30 A" 1017 952   15 A"   937  
31 A" 975 912   112 A"   800  
32 A" 697 652   -50 A"   702  
33 A" 459 430   43 A"   387  
The calculated vibrational frequencies were scaled by 0.936

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.