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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

mPW1PW91/cc-pVDZ

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' 3236 3101   35 A'   3066  
2 A' 3137 3006   48 A'   2958  
3 A' 3098 2969   53 A'   2916  
4 A' 3075 2947   45 A'   2902  
5 A' 3033 2906   54 A'   2852  
6 A' 1712 1641   25 A'   1616  
7 A' 1484 1422   -45 A'   1467  
8 A' 1454 1394   -55 A'   1449  
9 A' 1332 1277   -25 A'   1302  
10 A' 1225 1174   -110 A'   1284  
11 A' 1120 1073   -140 A'   1213  
12 A' 1062 1017   -31 A'   1048  
13 A' 996 955   -9 A'   964  
14 A' 932 893   -69 A'   962  
15 A' 828 793   -111 A'   904  
16 A' 719 689   -3 A'   692  
17 A' 603 578   -25 A'   603  
18 A' 158 151   -103 A'   254  
19 A" 3210 3076   37 A"   3039  
20 A" 3093 2964   -3 A"   2967  
21 A" 3034 2908   -19 A"   2927  
22 A" 1462 1401   -66 A"   1467  
23 A" 1381 1324   -108 A"   1432  
24 A" 1323 1267   -89 A"   1356  
25 A" 1293 1239   -63 A"   1302  
26 A" 1228 1177   -120 A"   1297  
27 A" 1144 1096   -111 A"   1207  
28 A" 1054 1011   -102 A"   1113  
29 A" 975 934   -148 A"   1082  
30 A" 934 895   -42 A"   937  
31 A" 894 857   57 A"   800  
32 A" 784 751   49 A"   702  
33 A" 393 377   -10 A"   387  
The calculated vibrational frequencies were scaled by 0.9583

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.