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

B1B95/STO-3G

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 3570 3152   72 A   3080 A1
2 A 3465 3060   48 A   3012 A1
3 A 3415 3016   4 A   3012 A1
4 A 3348 2956   56 A   2900 A1
5 A 1885 1664   20 A   1644 A1
6 A 1641 1449   16 A   1433 A1
7 A 1572 1388   -25 A   1413 A1
8 A 1410 1245   -50 A   1295 A1
9 A 1351 1193   -70 A   1263 A2
10 A 1155 1020   -100 A   1120 A1
11 A 1117 986   -9 A   995 A2
12 A 1010 891   -27 A   918 A2
13 A 973 859   -17 A   876 A1
14 A 714 630   68 A   562 A2
15 A 377 333   -88 A   421 A1
16 A 297 262   125 A   137 A2
17 A 78 69   -33 A   102 A1
18 A 3570 3152   72 B   3080 B1
19 A 3470 3064   52 B   3012 B1
20 A 3456 3051   39 B   3012 B1
21 A 3415 3015   33 B   2982 B2
22 A 1872 1653   13 B   1640 B1
23 A 1575 1391   -22 B   1413 B1
24 A 1437 1269   -45 B   1314 B1
25 A 1394 1231   -49 B   1280 B1
26 A 1249 1103   43 B   1060 B1
27 A 1119 988   -7 B   995 B1
28 A 1039 917   -78 B   995 B2
29 A 1009 891   -29 B   920 B2
30 A 955 844   84 B   760 B2
31 A 639 565   -156 B   721 B2
32 A 457 404   -17 B   421 B1
33 A 92 82   -249 B   331 B2
The calculated vibrational frequencies were scaled by 0.883

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.