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Compare vibrational frequencies in CCCBDB for C6H4Cl2 (1,4-dichlorobenzene)

MP4=FULL/3-21G

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 Ag 3194 3127   55 Ag   3072 1
2 Ag 1562 1528   -46 Ag   1574 2
3 Ag 1226 1200   31 Ag   1169 3
4 Ag 1077 1054   -42 Ag   1096 4
5 Ag 733 717   -30 Ag   747 5
6 Ag 311 304   -24 Ag   328 6
7 Au 948 928   -23 Au   951 16
8 Au 426 417   12 Au   405 17
9 B1g 834 816   1 B1g   815 7
10 B1u 3177 3109   31 B1u   3078 18
11 B1u 1513 1481   4 B1u   1477 19
12 B1u 1094 1071   -19 B1u   1090 20
13 B1u 1045 1023   8 B1u   1015 21
14 B1u 491 481   -69 B1u   550 22
15 B2g 920 900   -34 B2g   934 8
16 B2g 697 682   -5 B2g   687 9
17 B2g 294 288   -10 B2g   298 10
18 B2u 3191 3124   37 B2u   3087 23
19 B2u 1405 1375   -19 B2u   1394 24
20 B2u 1245 1218   -2 B2u   1220 25
21 B2u 1124 1100   -7 B2u   1107 26
22 B2u 197 193   -33 B2u   226 27
23 B3g 3177 3110   45 B3g   3065 11
24 B3g 1569 1535   -39 B3g   1574 12
25 B3g 1352 1323   33 B3g   1290 13
26 B3g 657 643   17 B3g   626 14
27 B3g 325 318   -32 B3g   350 15
28 B3u 833 815   -4 B3u   819 28
29 B3u 493 483   -2 B3u   485 29
30 B3u 100 98   -24 B3u   122 30
The calculated vibrational frequencies were scaled by 0.9788

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.