return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C6H4O2 (parabenzoquinone)

MP2=FULL/6-31+G**

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 3285 3085   23 Ag   3062  
2 Ag 1704 1600   -86 Ag   1686  
3 Ag 1640 1540   -127 Ag   1667  
4 Ag 1185 1113   -34 Ag   1147  
5 Ag 793 745   -25 Ag   770  
6 Ag 453 425   -18 Ag   443  
7 Au 955 897    Au      
8 Au 299 281    Au      
9 B1g 737 692   -53 B1g   745 B2G in ref
10 B1u 3267 3068   6 B1u   3062 B2G in ref
11 B1u 1688 1585   -83 B1u   1668 B2G in ref
12 B1u 1405 1319   -35 B1u   1354 B2G in ref
13 B1u 958 900   -44 B1u   944 B2G in ref
14 B1u 765 718   -10 B1u   728 B2G in ref
15 B2g 953 895   -103 B2g   998 B3G in ref
16 B2g 567 532   -262 B2g   794 B3G in ref
17 B2g 35i 33i   -274 B2g   241 B3G in ref
18 B2u 3284 3084   22 B2u   3062 B3U in ref
19 B2u 1645 1545   -47 B2u   1592 B3U in ref
20 B2u 1358 1276   -23 B2u   1299 B3U in ref
21 B2u 1105 1038   -28 B2u   1066 B3U in ref
22 B2u 409 384   -24 B2u   408 B3U in ref
23 B3g 3267 3068   24 B3g   3044 B1G in ref
24 B3g 1438 1350   -24 B3g   1374 B1G in ref
25 B3g 1271 1193   -18 B3g   1211 B1G in ref
26 B3g 606 570   -30 B3g   600 B1G in ref
27 B3g 452 424   -52 B3g   476 B1G in ref
28 B3u 860 808   -74 B3u   882 B1U in ref
29 B3u 495 465   -40 B3u   505 B1U in ref
30 B3u 81 76   -33 B3u   109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9392

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.