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	hartrees
Energy at 0K	-231.364043
Energy at 298.15K	-231.370686
HF Energy	-230.518517
Nuclear repulsion energy	218.379657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3249	3117	0.00
2	A₁'	1324	1270	0.00
3	A₁'	1129	1083	0.00
4	A₁'	942	903	0.00
5	A₁"	996	956	0.00
6	A₁"	644	618	0.00
7	A₂'	1003	962	0.00
8	A₂"	3239	3107	38.36
9	A₂"	1367	1312	0.07
10	A₂"	963	924	1.95
11	E'	3233	3101	19.31
11	E'	3233	3101	19.31
12	E'	1275	1223	8.61
12	E'	1275	1223	8.61
13	E'	956	917	0.63
13	E'	956	917	0.63
14	E'	846	812	1.14
14	E'	846	812	1.14
15	E'	823	790	45.91
15	E'	823	790	45.91
16	E"	3220	3090	0.00
16	E"	3220	3090	0.00
17	E"	1168	1121	0.00
17	E"	1168	1121	0.00
18	E"	1031	989	0.00
18	E"	1031	989	0.00
19	E"	778	746	0.00
19	E"	778	746	0.00
20	E"	688	660	0.00
20	E"	688	660	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.886	0.783
C2	-0.767	-0.443	0.783
C3	0.767	-0.443	0.783
C4	0.000	0.886	-0.783
C5	0.767	-0.443	-0.783
C6	-0.767	-0.443	-0.783
H7	0.000	1.689	1.526
H8	-1.463	-0.845	1.526
H9	1.463	-0.845	1.526
H10	0.000	1.689	-1.526
H11	1.463	-0.845	-1.526
H12	-1.463	-0.845	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5348	1.5348	1.5670	2.1934	2.1934	1.0936	2.3845	2.3845	2.4451	3.2355	3.2355
C2	1.5348		1.5348	2.1934	2.1934	1.5670	2.3845	1.0936	2.3845	3.2355	3.2355	2.4451
C3	1.5348	1.5348		2.1934	1.5670	2.1934	2.3845	2.3845	1.0936	3.2355	2.4451	3.2355
C4	1.5670	2.1934	2.1934		1.5348	1.5348	2.4451	3.2355	3.2355	1.0936	2.3845	2.3845
C5	2.1934	2.1934	1.5670	1.5348		1.5348	3.2355	3.2355	2.4451	2.3845	1.0936	2.3845
C6	2.1934	1.5670	2.1934	1.5348	1.5348		3.2355	2.4451	3.2355	2.3845	2.3845	1.0936
H7	1.0936	2.3845	2.3845	2.4451	3.2355	3.2355		2.9255	2.9255	3.0520	4.2277	4.2277
H8	2.3845	1.0936	2.3845	3.2355	3.2355	2.4451	2.9255		2.9255	4.2277	4.2277	3.0520
H9	2.3845	2.3845	1.0936	3.2355	2.4451	3.2355	2.9255	2.9255		4.2277	3.0520	4.2277
H10	2.4451	3.2355	3.2355	1.0936	2.3845	2.3845	3.0520	4.2277	4.2277		2.9255	2.9255
H11	3.2355	3.2355	2.4451	2.3845	1.0936	2.3845	4.2277	4.2277	3.0520	2.9255		2.9255
H12	3.2355	2.4451	3.2355	2.3845	2.3845	1.0936	4.2277	3.0520	4.2277	2.9255	2.9255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.480	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.480
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.763	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.480
C2	C3	C5	90.000	C2	C3	H9	129.480
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.763	C3	C1	C4	90.000
C3	C1	H7	129.480	C3	C2	C6	90.000
C3	C2	H8	129.480	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.763
C4	C1	H7	132.763	C4	C5	C6	60.000
C4	C5	H11	129.480	C4	C6	H12	129.480
C5	C3	H9	132.763	C5	C4	C6	60.000
C5	C4	H10	129.480	C5	C6	H12	129.480
C6	C2	H8	132.763	C6	C4	C5	60.000
C6	C4	H10	129.480	C6	C5	H11	129.480

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)