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	hartrees
Energy at 0K	-231.466922
Energy at 298.15K
HF Energy	-230.631839
Nuclear repulsion energy	208.979316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3263	3093	7.43	295.78	0.03	0.06
2	A₁	3164	2999	23.72	151.36	0.11	0.20
3	A₁	1590	1507	0.13	23.02	0.01	0.02
4	A₁	1181	1119	4.12	26.20	0.12	0.22
5	A₁	1044	989	2.43	6.46	0.75	0.85
6	A₁	966	915	7.02	9.26	0.22	0.36
7	A₁	874	829	2.13	5.03	0.73	0.84
8	A₁	826	783	77.79	6.34	0.03	0.05
9	A₁	401	380	4.84	6.99	0.57	0.73
10	A₂	3229	3061	0.00	153.82	0.75	0.86
11	A₂	1299	1231	0.00	3.87	0.75	0.86
12	A₂	1212	1148	0.00	10.05	0.75	0.86
13	A₂	974	923	0.00	0.60	0.75	0.86
14	A₂	878	832	0.00	0.89	0.75	0.86
15	A₂	772	731	0.00	2.00	0.75	0.86
16	A₂	303	288	0.00	1.68	0.75	0.86
17	B₁	3261	3091	35.96	60.54	0.75	0.86
18	B₁	1566	1485	9.27	0.69	0.75	0.86
19	B₁	1222	1158	2.39	1.44	0.75	0.86
20	B₁	1117	1058	0.43	0.01	0.75	0.86
21	B₁	1024	971	0.12	6.60	0.75	0.86
22	B₁	735	697	50.03	2.74	0.75	0.86
23	B₂	3231	3063	19.24	43.39	0.75	0.86
24	B₂	3156	2992	11.35	108.44	0.75	0.86
25	B₂	1312	1243	33.50	0.02	0.75	0.86
26	B₂	1168	1107	6.66	0.27	0.75	0.86
27	B₂	930	882	7.51	0.05	0.75	0.86
28	B₂	901	854	6.25	0.91	0.75	0.86
29	B₂	827	784	6.23	0.32	0.75	0.86
30	B₂	475	451	4.24	3.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.524
C2	0.000	-0.788	0.524
H3	0.000	1.346	1.458
H4	0.000	-1.346	1.458
C5	-1.297	0.673	-0.265
C6	1.297	0.673	-0.265
C7	1.297	-0.673	-0.265
C8	-1.297	-0.673	-0.265
H9	-1.939	1.422	-0.710
H10	1.939	1.422	-0.710
H11	1.939	-1.422	-0.710
H12	-1.939	-1.422	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5754	1.0886	2.3296	1.5219	1.5219	2.1062	2.1062	2.3837	2.3837	3.1877	3.1877
C2	1.5754		2.3296	1.0886	2.1062	2.1062	1.5219	1.5219	3.1877	3.1877	2.3837	2.3837
H3	1.0886	2.3296		2.6927	2.2590	2.2590	2.9541	2.9541	2.9093	2.9093	4.0150	4.0150
H4	2.3296	1.0886	2.6927		2.9541	2.9541	2.2590	2.2590	4.0150	4.0150	2.9093	2.9093
C5	1.5219	2.1062	2.2590	2.9541		2.5931	2.9215	1.3458	1.0821	3.3504	3.8796	2.2354
C6	1.5219	2.1062	2.2590	2.9541	2.5931		1.3458	2.9215	3.3504	1.0821	2.2354	3.8796
C7	2.1062	1.5219	2.9541	2.2590	2.9215	1.3458		2.5931	3.8796	2.2354	1.0821	3.3504
C8	2.1062	1.5219	2.9541	2.2590	1.3458	2.9215	2.5931		2.2354	3.8796	3.3504	1.0821
H9	2.3837	3.1877	2.9093	4.0150	1.0821	3.3504	3.8796	2.2354		3.8773	4.8081	2.8432
H10	2.3837	3.1877	2.9093	4.0150	3.3504	1.0821	2.2354	3.8796	3.8773		2.8432	4.8081
H11	3.1877	2.3837	4.0150	2.9093	3.8796	2.2354	1.0821	3.3504	4.8081	2.8432		3.8773
H12	3.1877	2.3837	4.0150	2.9093	2.2354	3.8796	3.3504	1.0821	2.8432	4.8081	3.8773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.875	C1	C2	H7	85.673
C1	C2	H8	85.673	C1	C5	H8	94.327
C1	C5	H9	131.793	C1	C6	H7	94.327
C1	C6	H10	131.793	C2	C1	C3	120.875
C2	C1	C5	85.673	C2	C1	C6	85.673
C2	H7	C6	94.327	C2	H7	H11	131.793
C2	H8	C5	94.327	C2	H8	H12	131.793
C3	C1	C5	118.912	C3	C1	C6	118.912
C4	C2	H7	118.912	C4	C2	H8	118.912
C5	C1	C6	116.846	C5	H8	H12	133.782
C6	H7	H11	133.782	H7	C6	H10	133.782
H8	C5	H9	133.782

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: MP2/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)