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	hartrees
Energy at 0K	-229.810568
Energy at 298.15K
HF Energy	-229.263857
Nuclear repulsion energy	205.634493

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	3274	3104	4.86	220.70	0.02	0.04
2	A₁	3209	3042	17.03	94.83	0.21	0.34
3	A₁	1546	1466	0.08	8.85	0.03	0.06
4	A₁	1169	1108	3.53	18.14	0.29	0.45
5	A₁	1060	1004	5.21	12.53	0.69	0.82
6	A₁	936	887	14.47	11.45	0.25	0.39
7	A₁	825	782	57.62	9.99	0.23	0.37
8	A₁	794	753	11.42	4.93	0.50	0.67
9	A₁	394	374	3.77	12.75	0.66	0.79
10	A₂	3234	3066	0.00	124.68	0.75	0.86
11	A₂	1308	1240	0.00	0.66	0.75	0.86
12	A₂	1246	1181	0.00	12.30	0.75	0.86
13	A₂	918	871	0.00	0.07	0.75	0.86
14	A₂	897	850	0.00	0.00	0.75	0.86
15	A₂	787	746	0.00	5.12	0.75	0.86
16	A₂	346	328	0.00	3.15	0.75	0.86
17	B₁	3270	3100	32.16	48.55	0.75	0.86
18	B₁	1526	1447	5.32	1.91	0.75	0.86
19	B₁	1246	1181	0.29	4.72	0.75	0.86
20	B₁	1127	1069	0.06	0.86	0.75	0.86
21	B₁	971	921	2.93	8.54	0.75	0.86
22	B₁	745	706	58.71	2.87	0.75	0.86
23	B₂	3236	3068	18.45	33.85	0.75	0.86
24	B₂	3200	3033	5.73	98.61	0.75	0.86
25	B₂	1325	1256	29.62	0.02	0.75	0.86
26	B₂	1149	1090	12.00	1.33	0.75	0.86
27	B₂	963	913	8.69	0.06	0.75	0.86
28	B₂	906	859	0.44	0.03	0.75	0.86
29	B₂	821	778	4.36	2.61	0.75	0.86
30	B₂	489	463	5.29	7.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.820	0.558
C2	0.000	-0.820	0.558
H3	0.000	1.391	1.483
H4	0.000	-1.391	1.483
C5	-1.306	0.679	-0.277
C6	1.306	0.679	-0.277
C7	1.306	-0.679	-0.277
C8	-1.306	-0.679	-0.277
H9	-1.934	1.420	-0.753
H10	1.934	1.420	-0.753
H11	1.934	-1.420	-0.753
H12	-1.934	-1.420	-0.753

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6391	1.0874	2.3964	1.5566	1.5566	2.1563	2.1563	2.4127	2.4127	3.2369	3.2369
C2	1.6391		2.3964	1.0874	2.1563	2.1563	1.5566	1.5566	3.2369	3.2369	2.4127	2.4127
H3	1.0874	2.3964		2.7822	2.3047	2.3047	3.0152	3.0152	2.9568	2.9568	4.0800	4.0800
H4	2.3964	1.0874	2.7822		3.0152	3.0152	2.3047	2.3047	4.0800	4.0800	2.9568	2.9568
C5	1.5566	2.1563	2.3047	3.0152		2.6115	2.9438	1.3586	1.0818	3.3572	3.8898	2.2427
C6	1.5566	2.1563	2.3047	3.0152	2.6115		1.3586	2.9438	3.3572	1.0818	2.2427	3.8898
C7	2.1563	1.5566	3.0152	2.3047	2.9438	1.3586		2.6115	3.8898	2.2427	1.0818	3.3572
C8	2.1563	1.5566	3.0152	2.3047	1.3586	2.9438	2.6115		2.2427	3.8898	3.3572	1.0818
H9	2.4127	3.2369	2.9568	4.0800	1.0818	3.3572	3.8898	2.2427		3.8679	4.7990	2.8408
H10	2.4127	3.2369	2.9568	4.0800	3.3572	1.0818	2.2427	3.8898	3.8679		2.8408	4.7990
H11	3.2369	2.4127	4.0800	2.9568	3.8898	2.2427	1.0818	3.3572	4.7990	2.8408		3.8679
H12	3.2369	2.4127	4.0800	2.9568	2.2427	3.8898	3.3572	1.0818	2.8408	4.7990	3.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.711	C1	C2	H7	84.831
C1	C2	H8	84.831	C1	C5	H8	95.169
C1	C5	H9	131.418	C1	C6	H7	95.169
C1	C6	H10	131.418	C2	C1	C3	121.711
C2	C1	C5	84.831	C2	C1	C6	84.831
C2	H7	C6	95.169	C2	H7	H11	131.418
C2	H8	C5	95.169	C2	H8	H12	131.418
C3	C1	C5	120.268	C3	C1	C6	120.268
C4	C2	H7	120.268	C4	C2	H8	120.268
C5	C1	C6	114.040	C5	H8	H12	133.240
C6	H7	H11	133.240	H7	C6	H10	133.240
H8	C5	H9	133.240

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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

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