National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C₆H₄O₂ (parabenzoquinone)

MP2=FULL/6-31G(2df,p)

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	Ag	3077	15	Ag	3062
2	Ag	1618	-68	Ag	1686
3	Ag	1566	-101	Ag	1667
4	Ag	1099	-48	Ag	1147
5	Ag	747	-23	Ag	770
6	Ag	420	-23	Ag	443
7	Au	951		Au
8	Au	323		Au
9	B1g	728	-17	B1g	745	B2G in ref
10	B1u	3059	-3	B1u	3062	B2G in ref
11	B1u	1624	-44	B1u	1668	B2G in ref
12	B1u	1300	-54	B1u	1354	B2G in ref
13	B1u	892	-52	B1u	944	B2G in ref
14	B1u	718	-10	B1u	728	B2G in ref
15	B2g	967	-31	B2g	998	B3G in ref
16	B2g	781	-13	B2g	794	B3G in ref
17	B2g	231	-10	B2g	241	B3G in ref
18	B2u	3076	14	B2u	3062	B3U in ref
19	B2u	1549	-43	B2u	1592	B3U in ref
20	B2u	1272	-27	B2u	1299	B3U in ref
21	B2u	1021	-45	B2u	1066	B3U in ref
22	B2u	388	-20	B2u	408	B3U in ref
23	B3g	3059	15	B3g	3044	B1G in ref
24	B3g	1332	-42	B3g	1374	B1G in ref
25	B3g	1167	-44	B3g	1211	B1G in ref
26	B3g	571	-29	B3g	600	B1G in ref
27	B3g	414	-62	B3g	476	B1G in ref
28	B3u	867	-15	B3u	882	B1U in ref
29	B3u	495	-10	B3u	505	B1U in ref
30	B3u	89	-19	B3u	109	B1U in ref

The calculated vibrational frequencies were scaled by 0.9423

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.