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Compare vibrational frequencies in CCCBDB for C4H8S (Thiophene, tetrahydro-)

mPW1PW91/6-311G**

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 3144 3007   36 A   2971  
2 A 3108 2974   28 A   2946  
3 A 3081 2948   26 A   2922  
4 A 3060 2928   66 A   2862  
5 A 1512 1447   -17 A   1464  
6 A 1484 1420   -21 A   1441  
7 A 1369 1310   -11 A   1321  
8 A 1318 1261   -15 A   1276  
9 A 1249 1195   -18 A   1213  
10 A 1168 1118   -13 A   1131  
11 A 1063 1017   -6 A   1023  
12 A 1055 1009   121 A   888  
13 A 908 869   40 A   829  
14 A 841 804   -18 A   822  
15 A 704 673   -5 A   678  
16 A 481 460   -12 A   472  
17 A 296 283   -7 A   290  
18 B 3145 3008   46 B   2962  
19 B 3116 2981   29 B   2952  
20 B 3082 2948   8 B   2940  
21 B 3061 2929   -3 B   2932  
22 B 1497 1432   -27 B   1459  
23 B 1487 1423   -28 B   1451  
24 B 1343 1285   -20 B   1305  
25 B 1296 1240   -23 B   1263  
26 B 1233 1180   -16 B   1196  
27 B 1086 1039   -86 B   1125  
28 B 988 946   -115 B   1061  
29 B 909 869   -168 B   1037  
30 B 901 862   -96 B   958  
31 B 696 666   -18 B   684  
32 B 521 498   -18 B   516  
33 B 118 113    B      
The calculated vibrational frequencies were scaled by 0.9567

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.