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Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

MP2/CEP-121G*

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 3232 3080   18 Ag   3062  
2 Ag 1672 1593   -93 Ag   1686  
3 Ag 1606 1530   -137 Ag   1667  
4 Ag 1164 1109   -38 Ag   1147  
5 Ag 774 737   -33 Ag   770  
6 Ag 442 421   -22 Ag   443  
7 Au 872 831    Au      
8 Au 269 256    Au      
9 B1g 727 693   -52 B1g   745 B2G in ref
10 B1u 3214 3062   0 B1u   3062 B2G in ref
11 B1u 1658 1580   -88 B1u   1668 B2G in ref
12 B1u 1375 1310   -44 B1u   1354 B2G in ref
13 B1u 942 898   -46 B1u   944 B2G in ref
14 B1u 747 712   -16 B1u   728 B2G in ref
15 B2g 888 846   -152 B2g   998 B3G in ref
16 B2g 520 496   -298 B2g   794 B3G in ref
17 B2g 317i 302i   -543 B2g   241 B3G in ref
18 B2u 3231 3078   16 B2u   3062 B3U in ref
19 B2u 1608 1532   -60 B2u   1592 B3U in ref
20 B2u 1338 1274   -25 B2u   1299 B3U in ref
21 B2u 1087 1035   -31 B2u   1066 B3U in ref
22 B2u 400 381   -27 B2u   408 B3U in ref
23 B3g 3215 3063   19 B3g   3044 B1G in ref
24 B3g 1414 1347   -27 B3g   1374 B1G in ref
25 B3g 1243 1185   -26 B3g   1211 B1G in ref
26 B3g 595 567   -33 B3g   600 B1G in ref
27 B3g 438 417   -59 B3g   476 B1G in ref
28 B3u 861 820   -62 B3u   882 B1U in ref
29 B3u 481 459   -46 B3u   505 B1U in ref
30 B3u 78 75   -34 B3u   109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9528

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.