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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

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 3268 3110   30 A   3080 A1
2 A 3187 3032   20 A   3012 A1
3 A 3174 3020   8 A   3012 A1
4 A 3052 2904   4 A   2900 A1
5 A 1752 1667   23 A   1644 A1
6 A 1486 1414   -19 A   1433 A1
7 A 1458 1387   -26 A   1413 A1
8 A 1327 1263   -32 A   1295 A1
9 A 1271 1210   -53 A   1263 A2
10 A 1095 1042   -78 A   1120 A1
11 A 1041 990   -5 A   995 A2
12 A 952 905   -13 A   918 A2
13 A 923 878   2 A   876 A1
14 A 687 653   91 A   562 A2
15 A 374 355   -66 A   421 A1
16 A 297 283   146 A   137 A2
17 A 87 83   -19 A   102 A1
18 A 3268 3110   30 B   3080 B1
19 A 3186 3031   19 B   3012 B1
20 A 3174 3020   8 B   3012 B1
21 A 3102 2951   -31 B   2982 B2
22 A 1739 1655   15 B   1640 B1
23 A 1464 1393   -20 B   1413 B1
24 A 1339 1274   -40 B   1314 B1
25 A 1307 1244   -36 B   1280 B1
26 A 1181 1124   64 B   1060 B1
27 A 1044 993   -2 B   995 B1
28 A 984 936   -59 B   995 B2
29 A 950 904   -16 B   920 B2
30 A 899 856   96 B   760 B2
31 A 617 587   -134 B   721 B2
32 A 454 432   11 B   421 B1
33 A 102 97   -234 B   331 B2
The calculated vibrational frequencies were scaled by 0.9515

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.