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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

mPW1PW91/6-31G*

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' 3248 3080   14 A'   3066  
2 A' 3149 2987   29 A'   2958  
3 A' 3109 2948   32 A'   2916  
4 A' 3090 2930   28 A'   2902  
5 A' 3048 2891   39 A'   2852  
6 A' 1724 1635   19 A'   1616  
7 A' 1541 1461   -6 A'   1467  
8 A' 1513 1434   -15 A'   1449  
9 A' 1358 1288   -14 A'   1302  
10 A' 1250 1185   -99 A'   1284  
11 A' 1144 1085   -128 A'   1213  
12 A' 1084 1028   -20 A'   1048  
13 A' 1000 948   -16 A'   964  
14 A' 930 882   -80 A'   962  
15 A' 837 793   -111 A'   904  
16 A' 723 686   -6 A'   692  
17 A' 613 581   -22 A'   603  
18 A' 147 140   -114 A'   254  
19 A" 3223 3056   17 A"   3039  
20 A" 3101 2941   -26 A"   2967  
21 A" 3049 2891   -36 A"   2927  
22 A" 1520 1442   -25 A"   1467  
23 A" 1407 1334   -98 A"   1432  
24 A" 1347 1277   -79 A"   1356  
25 A" 1325 1256   -46 A"   1302  
26 A" 1250 1186   -111 A"   1297  
27 A" 1169 1108   -99 A"   1207  
28 A" 1066 1011   -102 A"   1113  
29 A" 980 929   -153 A"   1082  
30 A" 941 892   -45 A"   937  
31 A" 910 863   63 A"   800  
32 A" 786 746   44 A"   702  
33 A" 393 373   -14 A"   387  
The calculated vibrational frequencies were scaled by 0.9483

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.