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	hartrees
Energy at 0K	-229.720580
Energy at 298.15K	-229.727159
HF Energy	-229.195886
Nuclear repulsion energy	215.517024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3299	3138	0.00
2	A₁'	1237	1177	0.00
3	A₁'	1091	1038	0.00
4	A₁'	946	900	0.00
5	A₁"	1038	988	0.00
6	A₁"	642	611	0.00
7	A₂'	1084	1031	0.00
8	A₂"	3281	3122	32.39
9	A₂"	1288	1225	0.14
10	A₂"	930	885	2.93
11	E'	3274	3115	13.06
11	E'	3274	3115	13.06
12	E'	1265	1203	17.22
12	E'	1265	1203	17.22
13	E'	983	935	9.13
13	E'	983	935	9.13
14	E'	813	773	0.00
14	E'	813	773	0.00
15	E'	803	764	44.53
15	E'	803	764	44.53
16	E"	3262	3103	0.00
16	E"	3262	3103	0.00
17	E"	1194	1136	0.00
17	E"	1194	1136	0.00
18	E"	1045	994	0.00
18	E"	1045	994	0.00
19	E"	746	710	0.00
19	E"	746	710	0.00
20	E"	695	661	0.00
20	E"	695	661	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.904	0.795
C2	-0.783	-0.452	0.795
C3	0.783	-0.452	0.795
C4	0.000	0.904	-0.795
C5	0.783	-0.452	-0.795
C6	-0.783	-0.452	-0.795
H7	0.000	1.709	1.513
H8	-1.480	-0.855	1.513
H9	1.480	-0.855	1.513
H10	0.000	1.709	-1.513
H11	1.480	-0.855	-1.513
H12	-1.480	-0.855	-1.513

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5658	1.5658	1.5891	2.2310	2.2310	1.0788	2.4082	2.4082	2.4437	3.2568	3.2568
C2	1.5658		1.5658	2.2310	2.2310	1.5891	2.4082	1.0788	2.4082	3.2568	3.2568	2.4437
C3	1.5658	1.5658		2.2310	1.5891	2.2310	2.4082	2.4082	1.0788	3.2568	2.4437	3.2568
C4	1.5891	2.2310	2.2310		1.5658	1.5658	2.4437	3.2568	3.2568	1.0788	2.4082	2.4082
C5	2.2310	2.2310	1.5891	1.5658		1.5658	3.2568	3.2568	2.4437	2.4082	1.0788	2.4082
C6	2.2310	1.5891	2.2310	1.5658	1.5658		3.2568	2.4437	3.2568	2.4082	2.4082	1.0788
H7	1.0788	2.4082	2.4082	2.4437	3.2568	3.2568		2.9604	2.9604	3.0253	4.2328	4.2328
H8	2.4082	1.0788	2.4082	3.2568	3.2568	2.4437	2.9604		2.9604	4.2328	4.2328	3.0253
H9	2.4082	2.4082	1.0788	3.2568	2.4437	3.2568	2.9604	2.9604		4.2328	3.0253	4.2328
H10	2.4437	3.2568	3.2568	1.0788	2.4082	2.4082	3.0253	4.2328	4.2328		2.9604	2.9604
H11	3.2568	3.2568	2.4437	2.4082	1.0788	2.4082	4.2328	4.2328	3.0253	2.9604		2.9604
H12	3.2568	2.4437	3.2568	2.4082	2.4082	1.0788	4.2328	3.0253	4.2328	2.9604	2.9604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.263	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.263
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.731	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.263
C2	C3	C5	90.000	C2	C3	H9	130.263
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.731	C3	C1	C4	90.000
C3	C1	H7	130.263	C3	C2	C6	90.000
C3	C2	H8	130.263	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.731
C4	C1	H7	131.731	C4	C5	C6	60.000
C4	C5	H11	130.263	C4	C6	H12	130.263
C5	C3	H9	131.731	C5	C4	C6	60.000
C5	C4	H10	130.263	C5	C6	H12	130.263
C6	C2	H8	131.731	C6	C4	C5	60.000
C6	C4	H10	130.263	C6	C5	H11	130.263

All results from a given calculation for C₆H₆ (Prismane)

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 (Prismane)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)