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	hartrees
Energy at 0K	-231.424141
Energy at 298.15K	-231.430664
HF Energy	-230.537858
Nuclear repulsion energy	218.832649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3200	3080
2	A₁'	1300	1251
3	A₁'	1117	1075
4	A₁'	953	917
5	A₁"	941	905
6	A₁"	642	618
7	A₂'	982	945
8	A₂"	3191	3072
9	A₂"	1336	1286
10	A₂"	942	906
11	E'	3185	3066
11	E'	3184	3065
12	E'	1256	1209
12	E'	1256	1209
13	E'	932	898
13	E'	932	897
14	E'	844	812
14	E'	842	811
15	E'	817	787
15	E'	817	786
16	E"	3172	3054
16	E"	3172	3053
17	E"	1147	1104
17	E"	1146	1103
18	E"	1000	962
18	E"	1000	962
19	E"	760	732
19	E"	760	731
20	E"	657	632
20	E"	657	632

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.782
C2	-0.766	-0.442	0.782
C3	0.766	-0.442	0.782
C4	0.000	0.885	-0.782
C5	0.766	-0.442	-0.782
C6	-0.766	-0.442	-0.782
H7	0.000	1.682	1.522
H8	-1.457	-0.841	1.522
H9	1.457	-0.841	1.522
H10	0.000	1.682	-1.522
H11	1.457	-0.841	-1.522
H12	-1.457	-0.841	-1.522

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5326	1.5326	1.5645	2.1901	2.1901	1.0877	2.3767	2.3767	2.4383	3.2266	3.2266
C2	1.5326		1.5326	2.1901	2.1901	1.5645	2.3767	1.0877	2.3767	3.2266	3.2266	2.4383
C3	1.5326	1.5326		2.1901	1.5645	2.1901	2.3767	2.3767	1.0877	3.2266	2.4383	3.2266
C4	1.5645	2.1901	2.1901		1.5326	1.5326	2.4383	3.2266	3.2266	1.0877	2.3767	2.3767
C5	2.1901	2.1901	1.5645	1.5326		1.5326	3.2266	3.2266	2.4383	2.3767	1.0877	2.3767
C6	2.1901	1.5645	2.1901	1.5326	1.5326		3.2266	2.4383	3.2266	2.3767	2.3767	1.0877
H7	1.0877	2.3767	2.3767	2.4383	3.2266	3.2266		2.9137	2.9137	3.0439	4.2137	4.2137
H8	2.3767	1.0877	2.3767	3.2266	3.2266	2.4383	2.9137		2.9137	4.2137	4.2137	3.0439
H9	2.3767	2.3767	1.0877	3.2266	2.4383	3.2266	2.9137	2.9137		4.2137	3.0439	4.2137
H10	2.4383	3.2266	3.2266	1.0877	2.3767	2.3767	3.0439	4.2137	4.2137		2.9137	2.9137
H11	3.2266	3.2266	2.4383	2.3767	1.0877	2.3767	4.2137	4.2137	3.0439	2.9137		2.9137
H12	3.2266	2.4383	3.2266	2.3767	2.3767	1.0877	4.2137	3.0439	4.2137	2.9137	2.9137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.412	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.412
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.852	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.412
C2	C3	C5	90.000	C2	C3	H9	129.412
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.852	C3	C1	C4	90.000
C3	C1	H7	129.412	C3	C2	C6	90.000
C3	C2	H8	129.412	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.852
C4	C1	H7	132.852	C4	C5	C6	60.000
C4	C5	H11	129.412	C4	C6	H12	129.412
C5	C3	H9	132.852	C5	C4	C6	60.000
C5	C4	H10	129.412	C5	C6	H12	129.412
C6	C2	H8	132.852	C6	C4	C5	60.000
C6	C4	H10	129.412	C6	C5	H11	129.412

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/6-311G*

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: CCSD(T)/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)