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	hartrees
Energy at 0K	-231.561869
Energy at 298.15K	-231.568386
HF Energy	-230.577798
Nuclear repulsion energy	220.405093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3255	3255	0.00
2	A₁'	1297	1297	0.00
3	A₁'	1125	1125	0.00
4	A₁'	954	954	0.00
5	A₁"	969	969	0.00
6	A₁"	633	633	0.00
7	A₂'	981	981	0.00
8	A₂"	3246	3246	26.21
9	A₂"	1328	1328	0.75
10	A₂"	972	972	3.29
11	E'	3240	3240	12.41
11	E'	3240	3240	12.41
12	E'	1249	1249	12.99
12	E'	1249	1249	13.02
13	E'	914	914	3.66
13	E'	914	914	3.67
14	E'	848	848	0.41
14	E'	848	848	0.46
15	E'	813	813	52.56
15	E'	813	813	52.64
16	E"	3228	3228	0.00
16	E"	3228	3228	0.01
17	E"	1163	1163	0.00
17	E"	1162	1162	0.00
18	E"	994	994	0.00
18	E"	994	994	0.00
19	E"	757	757	0.00
19	E"	757	757	0.00
20	E"	651	651	0.00
20	E"	650	650	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.776
C2	-0.761	-0.440	0.776
C3	0.761	-0.440	0.776
C4	0.000	0.879	-0.776
C5	0.761	-0.440	-0.776
C6	-0.761	-0.440	-0.776
H7	0.000	1.667	1.514
H8	-1.443	-0.833	1.514
H9	1.443	-0.833	1.514
H10	0.000	1.667	-1.514
H11	1.443	-0.833	-1.514
H12	-1.443	-0.833	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5226	1.5226	1.5525	2.1745	2.1745	1.0790	2.3579	2.3579	2.4217	3.2031	3.2031
C2	1.5226		1.5226	2.1745	2.1745	1.5525	2.3579	1.0790	2.3579	3.2031	3.2031	2.4217
C3	1.5226	1.5226		2.1745	1.5525	2.1745	2.3579	2.3579	1.0790	3.2031	2.4217	3.2031
C4	1.5525	2.1745	2.1745		1.5226	1.5226	2.4217	3.2031	3.2031	1.0790	2.3579	2.3579
C5	2.1745	2.1745	1.5525	1.5226		1.5226	3.2031	3.2031	2.4217	2.3579	1.0790	2.3579
C6	2.1745	1.5525	2.1745	1.5226	1.5226		3.2031	2.4217	3.2031	2.3579	2.3579	1.0790
H7	1.0790	2.3579	2.3579	2.4217	3.2031	3.2031		2.8866	2.8866	3.0276	4.1832	4.1832
H8	2.3579	1.0790	2.3579	3.2031	3.2031	2.4217	2.8866		2.8866	4.1832	4.1832	3.0276
H9	2.3579	2.3579	1.0790	3.2031	2.4217	3.2031	2.8866	2.8866		4.1832	3.0276	4.1832
H10	2.4217	3.2031	3.2031	1.0790	2.3579	2.3579	3.0276	4.1832	4.1832		2.8866	2.8866
H11	3.2031	3.2031	2.4217	2.3579	1.0790	2.3579	4.1832	4.1832	3.0276	2.8866		2.8866
H12	3.2031	2.4217	3.2031	2.3579	2.3579	1.0790	4.1832	3.0276	4.1832	2.8866	2.8866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.205	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.205
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	129.205
C2	C3	C5	90.000	C2	C3	H9	129.205
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.124	C3	C1	C4	90.000
C3	C1	H7	129.205	C3	C2	C6	90.000
C3	C2	H8	129.205	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	129.205	C4	C6	H12	129.205
C5	C3	H9	133.124	C5	C4	C6	60.000
C5	C4	H10	129.205	C5	C6	H12	129.205
C6	C2	H8	133.124	C6	C4	C5	60.000
C6	C4	H10	129.205	C6	C5	H11	129.205

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/daug-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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)