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Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

BLYP/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 Ag 3341 3091   29 Ag   3062  
2 Ag 1682 1557   -129 Ag   1686  
3 Ag 1574 1456   -211 Ag   1667  
4 Ag 1195 1106   -41 Ag   1147  
5 Ag 734 679   -91 Ag   770  
6 Ag 437 405   -38 Ag   443  
7 Au 1016 940    Au      
8 Au 328 304    Au      
9 B1g 735 680   -65 B1g   745 B2G in ref
10 B1u 3316 3068   6 B1u   3062 B2G in ref
11 B1u 1613 1493   -175 B1u   1668 B2G in ref
12 B1u 1419 1313   -41 B1u   1354 B2G in ref
13 B1u 917 848   -96 B1u   944 B2G in ref
14 B1u 733 679   -49 B1u   728 B2G in ref
15 B2g 1020 943   -55 B2g   998 B3G in ref
16 B2g 741 685   -109 B2g   794 B3G in ref
17 B2g 227 210   -31 B2g   241 B3G in ref
18 B2u 3338 3088   26 B2u   3062 B3U in ref
19 B2u 1632 1510   -82 B2u   1592 B3U in ref
20 B2u 1280 1184   -115 B2u   1299 B3U in ref
21 B2u 1072 992   -74 B2u   1066 B3U in ref
22 B2u 366 338   -70 B2u   408 B3U in ref
23 B3g 3316 3068   24 B3g   3044 B1G in ref
24 B3g 1413 1307   -67 B3g   1374 B1G in ref
25 B3g 1184 1095   -116 B3g   1211 B1G in ref
26 B3g 580 537   -63 B3g   600 B1G in ref
27 B3g 433 401   -75 B3g   476 B1G in ref
28 B3u 843 780   -102 B3u   882 B1U in ref
29 B3u 469 434   -71 B3u   505 B1U in ref
30 B3u 86 79   -29 B3u   109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9252

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.