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	hartrees
Energy at 0K	-229.800498
Energy at 298.15K
HF Energy	-229.263772
Nuclear repulsion energy	205.593844

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	3273	3114	4.88	220.93	0.02	0.04
2	A₁	3208	3052	17.18	94.97	0.21	0.34
3	A₁	1546	1471	0.08	8.85	0.03	0.06
4	A₁	1169	1112	3.51	18.15	0.29	0.45
5	A₁	1059	1008	5.20	12.54	0.69	0.82
6	A₁	936	890	14.55	11.46	0.25	0.39
7	A₁	824	784	57.63	9.99	0.23	0.37
8	A₁	794	755	11.41	4.93	0.50	0.67
9	A₁	394	375	3.78	12.77	0.66	0.79
10	A₂	3234	3076	0.00	124.89	0.75	0.86
11	A₂	1307	1244	0.00	0.67	0.75	0.86
12	A₂	1246	1185	0.00	12.30	0.75	0.86
13	A₂	918	873	0.00	0.06	0.75	0.86
14	A₂	896	853	0.00	0.00	0.75	0.86
15	A₂	787	749	0.00	5.13	0.75	0.86
16	A₂	346	329	0.00	3.15	0.75	0.86
17	B₁	3269	3110	32.36	48.61	0.75	0.86
18	B₁	1525	1451	5.36	1.91	0.75	0.86
19	B₁	1245	1185	0.30	4.74	0.75	0.86
20	B₁	1127	1072	0.06	0.86	0.75	0.86
21	B₁	971	923	2.95	8.55	0.75	0.86
22	B₁	745	708	58.66	2.88	0.75	0.86
23	B₂	3236	3078	18.60	33.89	0.75	0.86
24	B₂	3199	3043	5.79	98.71	0.75	0.86
25	B₂	1325	1260	29.60	0.02	0.75	0.86
26	B₂	1149	1093	11.98	1.34	0.75	0.86
27	B₂	963	916	8.64	0.06	0.75	0.86
28	B₂	905	861	0.46	0.03	0.75	0.86
29	B₂	821	781	4.36	2.61	0.75	0.86
30	B₂	489	465	5.30	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	1.484
H4	0.000	-1.391	1.484
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	1.421	-0.753
H10	1.934	1.421	-0.753
H11	1.934	-1.421	-0.753
H12	-1.934	-1.421	-0.753

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6394	1.0875	2.3966	1.5569	1.5569	2.1568	2.1568	2.4131	2.4131	3.2374	3.2374
C2	1.6394		2.3966	1.0875	2.1568	2.1568	1.5569	1.5569	3.2374	3.2374	2.4131	2.4131
H3	1.0875	2.3966		2.7822	2.3050	2.3050	3.0156	3.0156	2.9573	2.9573	4.0805	4.0805
H4	2.3966	1.0875	2.7822		3.0156	3.0156	2.3050	2.3050	4.0805	4.0805	2.9573	2.9573
C5	1.5569	2.1568	2.3050	3.0156		2.6123	2.9446	1.3589	1.0819	3.3581	3.8908	2.2431
C6	1.5569	2.1568	2.3050	3.0156	2.6123		1.3589	2.9446	3.3581	1.0819	2.2431	3.8908
C7	2.1568	1.5569	3.0156	2.3050	2.9446	1.3589		2.6123	3.8908	2.2431	1.0819	3.3581
C8	2.1568	1.5569	3.0156	2.3050	1.3589	2.9446	2.6123		2.2431	3.8908	3.3581	1.0819
H9	2.4131	3.2374	2.9573	4.0805	1.0819	3.3581	3.8908	2.2431		3.8688	4.8001	2.8413
H10	2.4131	3.2374	2.9573	4.0805	3.3581	1.0819	2.2431	3.8908	3.8688		2.8413	4.8001
H11	3.2374	2.4131	4.0805	2.9573	3.8908	2.2431	1.0819	3.3581	4.8001	2.8413		3.8688
H12	3.2374	2.4131	4.0805	2.9573	2.2431	3.8908	3.3581	1.0819	2.8413	4.8001	3.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.694	C1	C2	H7	84.831
C1	C2	H8	84.831	C1	C5	H8	95.169
C1	C5	H9	131.416	C1	C6	H7	95.169
C1	C6	H10	131.416	C2	C1	C3	121.694
C2	C1	C5	84.831	C2	C1	C6	84.831
C2	H7	C6	95.169	C2	H7	H11	131.416
C2	H8	C5	95.169	C2	H8	H12	131.416
C3	C1	C5	120.264	C3	C1	C6	120.264
C4	C2	H7	120.264	C4	C2	H8	120.264
C5	C1	C6	114.060	C5	H8	H12	133.241
C6	H7	H11	133.241	H7	C6	H10	133.241
H8	C5	H9	133.241

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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