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	hartrees
Energy at 0K	-231.544727
Energy at 298.15K	-231.551323
HF Energy	-230.576309
Nuclear repulsion energy	220.521196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3263	3098	0.00
2	A₁'	1305	1239	0.00
3	A₁'	1130	1073	0.00
4	A₁'	959	911	0.00
5	A₁"	985	935	0.00
6	A₁"	638	606	0.00
7	A₂'	995	945	0.00
8	A₂"	3255	3091	28.41
9	A₂"	1340	1273	0.14
10	A₂"	979	930	2.90
11	E'	3250	3086	13.36
11	E'	3250	3086	13.36
12	E'	1261	1198	12.58
12	E'	1261	1198	12.58
13	E'	925	878	1.88
13	E'	925	878	1.88
14	E'	854	811	0.23
14	E'	854	811	0.23
15	E'	822	780	52.78
15	E'	822	780	52.78
16	E"	3237	3073	0.00
16	E"	3237	3073	0.00
17	E"	1175	1116	0.00
17	E"	1175	1116	0.00
18	E"	1003	952	0.00
18	E"	1003	952	0.00
19	E"	766	727	0.00
19	E"	766	727	0.00
20	E"	660	626	0.00
20	E"	660	626	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.776
C2	-0.761	-0.439	0.776
C3	0.761	-0.439	0.776
C4	0.000	0.879	-0.776
C5	0.761	-0.439	-0.776
C6	-0.761	-0.439	-0.776
H7	0.000	1.666	1.513
H8	-1.442	-0.833	1.513
H9	1.442	-0.833	1.513
H10	0.000	1.666	-1.513
H11	1.442	-0.833	-1.513
H12	-1.442	-0.833	-1.513

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5217	1.5217	1.5520	2.1735	2.1735	1.0783	2.3564	2.3564	2.4206	3.2014	3.2014
C2	1.5217		1.5217	2.1735	2.1735	1.5520	2.3564	1.0783	2.3564	3.2014	3.2014	2.4206
C3	1.5217	1.5217		2.1735	1.5520	2.1735	2.3564	2.3564	1.0783	3.2014	2.4206	3.2014
C4	1.5520	2.1735	2.1735		1.5217	1.5217	2.4206	3.2014	3.2014	1.0783	2.3564	2.3564
C5	2.1735	2.1735	1.5520	1.5217		1.5217	3.2014	3.2014	2.4206	2.3564	1.0783	2.3564
C6	2.1735	1.5520	2.1735	1.5217	1.5217		3.2014	2.4206	3.2014	2.3564	2.3564	1.0783
H7	1.0783	2.3564	2.3564	2.4206	3.2014	3.2014		2.8849	2.8849	3.0262	4.1809	4.1809
H8	2.3564	1.0783	2.3564	3.2014	3.2014	2.4206	2.8849		2.8849	4.1809	4.1809	3.0262
H9	2.3564	2.3564	1.0783	3.2014	2.4206	3.2014	2.8849	2.8849		4.1809	3.0262	4.1809
H10	2.4206	3.2014	3.2014	1.0783	2.3564	2.3564	3.0262	4.1809	4.1809		2.8849	2.8849
H11	3.2014	3.2014	2.4206	2.3564	1.0783	2.3564	4.1809	4.1809	3.0262	2.8849		2.8849
H12	3.2014	2.4206	3.2014	2.3564	2.3564	1.0783	4.1809	3.0262	4.1809	2.8849	2.8849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.204	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.204
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.124	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.204
C2	C3	C5	90.000	C2	C3	H9	129.204
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.124	C3	C1	C4	90.000
C3	C1	H7	129.204	C3	C2	C6	90.000
C3	C2	H8	129.204	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.124
C4	C1	H7	133.124	C4	C5	C6	60.000
C4	C5	H11	129.204	C4	C6	H12	129.204
C5	C3	H9	133.124	C5	C4	C6	60.000
C5	C4	H10	129.204	C5	C6	H12	129.204
C6	C2	H8	133.124	C6	C4	C5	60.000
C6	C4	H10	129.204	C6	C5	H11	129.204

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)