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	hartrees
Energy at 0K	-231.506866
Energy at 298.15K	-231.513451
HF Energy	-230.567427
Nuclear repulsion energy	220.723620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3272	3117	0.00
2	A₁'	1306	1244	0.00
3	A₁'	1136	1082	0.00
4	A₁'	962	917	0.00
5	A₁"	982	935	0.00
6	A₁"	647	617	0.00
7	A₂'	1017	969	0.00
8	A₂"	3263	3108	31.39
9	A₂"	1338	1275	0.54
10	A₂"	981	934	1.64
11	E'	3258	3104	15.72
11	E'	3258	3104	15.72
12	E'	1271	1210	13.36
12	E'	1271	1210	13.36
13	E'	926	882	0.32
13	E'	926	882	0.32
14	E'	860	820	0.02
14	E'	860	820	0.02
15	E'	839	799	59.88
15	E'	839	799	59.88
16	E"	3244	3091	0.00
16	E"	3244	3091	0.00
17	E"	1184	1128	0.00
17	E"	1184	1128	0.00
18	E"	992	945	0.00
18	E"	992	945	0.00
19	E"	758	722	0.00
19	E"	758	722	0.00
20	E"	639	609	0.00
20	E"	639	609	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.775
C2	-0.760	-0.439	0.775
C3	0.760	-0.439	0.775
C4	0.000	0.877	-0.775
C5	0.760	-0.439	-0.775
C6	-0.760	-0.439	-0.775
H7	0.000	1.663	1.514
H8	-1.441	-0.832	1.514
H9	1.441	-0.832	1.514
H10	0.000	1.663	-1.514
H11	1.441	-0.832	-1.514
H12	-1.441	-0.832	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5196	1.5196	1.5506	2.1711	2.1711	1.0790	2.3543	2.3543	2.4209	3.1999	3.1999
C2	1.5196		1.5196	2.1711	2.1711	1.5506	2.3543	1.0790	2.3543	3.1999	3.1999	2.4209
C3	1.5196	1.5196		2.1711	1.5506	2.1711	2.3543	2.3543	1.0790	3.1999	2.4209	3.1999
C4	1.5506	2.1711	2.1711		1.5196	1.5196	2.4209	3.1999	3.1999	1.0790	2.3543	2.3543
C5	2.1711	2.1711	1.5506	1.5196		1.5196	3.1999	3.1999	2.4209	2.3543	1.0790	2.3543
C6	2.1711	1.5506	2.1711	1.5196	1.5196		3.1999	2.4209	3.1999	2.3543	2.3543	1.0790
H7	1.0790	2.3543	2.3543	2.4209	3.1999	3.1999		2.8812	2.8812	3.0288	4.1803	4.1803
H8	2.3543	1.0790	2.3543	3.1999	3.1999	2.4209	2.8812		2.8812	4.1803	4.1803	3.0288
H9	2.3543	2.3543	1.0790	3.1999	2.4209	3.1999	2.8812	2.8812		4.1803	3.0288	4.1803
H10	2.4209	3.1999	3.1999	1.0790	2.3543	2.3543	3.0288	4.1803	4.1803		2.8812	2.8812
H11	3.1999	3.1999	2.4209	2.3543	1.0790	2.3543	4.1803	4.1803	3.0288	2.8812		2.8812
H12	3.1999	2.4209	3.1999	2.3543	2.3543	1.0790	4.1803	3.0288	4.1803	2.8812	2.8812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.120	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.120
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.234	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.120
C2	C3	C5	90.000	C2	C3	H9	129.120
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.234	C3	C1	C4	90.000
C3	C1	H7	129.120	C3	C2	C6	90.000
C3	C2	H8	129.120	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.234
C4	C1	H7	133.234	C4	C5	C6	60.000
C4	C5	H11	129.120	C4	C6	H12	129.120
C5	C3	H9	133.234	C5	C4	C6	60.000
C5	C4	H10	129.120	C5	C6	H12	129.120
C6	C2	H8	133.234	C6	C4	C5	60.000
C6	C4	H10	129.120	C6	C5	H11	129.120

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)