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	hartrees
Energy at 0K	-231.167094
Energy at 298.15K	-231.173997
HF Energy	-230.503168
Nuclear repulsion energy	221.637654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3350	3101	0.00
2	A₁'	1400	1296	0.00
3	A₁'	1187	1099	0.00
4	A₁'	1004	930	0.00
5	A₁"	1065	986	0.00
6	A₁"	687	636	0.00
7	A₂'	1082	1002	0.00
8	A₂"	3340	3092	40.71
9	A₂"	1455	1347	0.03
10	A₂"	1032	955	1.83
11	E'	3334	3086	22.17
11	E'	3334	3086	22.17
12	E'	1356	1256	9.63
12	E'	1356	1256	9.63
13	E'	1027	951	0.36
13	E'	1027	951	0.36
14	E'	907	840	0.02
14	E'	907	840	0.02
15	E'	880	815	53.44
15	E'	880	815	53.44
16	E"	3322	3075	0.00
16	E"	3322	3075	0.00
17	E"	1247	1155	0.00
17	E"	1247	1155	0.00
18	E"	1095	1014	0.00
18	E"	1095	1014	0.00
19	E"	839	776	0.00
19	E"	839	776	0.00
20	E"	740	685	0.00
20	E"	740	685	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.872	0.774
C2	-0.755	-0.436	0.774
C3	0.755	-0.436	0.774
C4	0.000	0.872	-0.774
C5	0.755	-0.436	-0.774
C6	-0.755	-0.436	-0.774
H7	0.000	1.666	1.503
H8	-1.443	-0.833	1.503
H9	1.443	-0.833	1.503
H10	0.000	1.666	-1.503
H11	1.443	-0.833	-1.503
H12	-1.443	-0.833	-1.503

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5098	1.5098	1.5473	2.1619	2.1619	1.0783	2.3493	2.3493	2.4113	3.1891	3.1891
C2	1.5098		1.5098	2.1619	2.1619	1.5473	2.3493	1.0783	2.3493	3.1891	3.1891	2.4113
C3	1.5098	1.5098		2.1619	1.5473	2.1619	2.3493	2.3493	1.0783	3.1891	2.4113	3.1891
C4	1.5473	2.1619	2.1619		1.5098	1.5098	2.4113	3.1891	3.1891	1.0783	2.3493	2.3493
C5	2.1619	2.1619	1.5473	1.5098		1.5098	3.1891	3.1891	2.4113	2.3493	1.0783	2.3493
C6	2.1619	1.5473	2.1619	1.5098	1.5098		3.1891	2.4113	3.1891	2.3493	2.3493	1.0783
H7	1.0783	2.3493	2.3493	2.4113	3.1891	3.1891		2.8853	2.8853	3.0062	4.1668	4.1668
H8	2.3493	1.0783	2.3493	3.1891	3.1891	2.4113	2.8853		2.8853	4.1668	4.1668	3.0062
H9	2.3493	2.3493	1.0783	3.1891	2.4113	3.1891	2.8853	2.8853		4.1668	3.0062	4.1668
H10	2.4113	3.1891	3.1891	1.0783	2.3493	2.3493	3.0062	4.1668	4.1668		2.8853	2.8853
H11	3.1891	3.1891	2.4113	2.3493	1.0783	2.3493	4.1668	4.1668	3.0062	2.8853		2.8853
H12	3.1891	2.4113	3.1891	2.3493	2.3493	1.0783	4.1668	3.0062	4.1668	2.8853	2.8853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.628	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.628
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.568	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.628
C2	C3	C5	90.000	C2	C3	H9	129.628
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.568	C3	C1	C4	90.000
C3	C1	H7	129.628	C3	C2	C6	90.000
C3	C2	H8	129.628	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.568
C4	C1	H7	132.568	C4	C5	C6	60.000
C4	C5	H11	129.628	C4	C6	H12	129.628
C5	C3	H9	132.568	C5	C4	C6	60.000
C5	C4	H10	129.628	C5	C6	H12	129.628
C6	C2	H8	132.568	C6	C4	C5	60.000
C6	C4	H10	129.628	C6	C5	H11	129.628

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)