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	hartrees
Energy at 0K	-231.432562
Energy at 298.15K	-231.439229
HF Energy	-230.551117
Nuclear repulsion energy	219.546788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3247	3247	0.00
2	A₁'	1325	1325	0.00
3	A₁'	1134	1134	0.00
4	A₁'	954	954	0.00
5	A₁"	992	992	0.00
6	A₁"	650	650	0.00
7	A₂'	1016	1016	0.00
8	A₂"	3237	3237	43.90
9	A₂"	1368	1368	0.28
10	A₂"	973	973	1.38
11	E'	3231	3231	22.66
11	E'	3231	3231	22.66
12	E'	1282	1282	9.50
12	E'	1282	1282	9.50
13	E'	956	956	0.59
13	E'	956	956	0.59
14	E'	858	858	0.64
14	E'	858	858	0.64
15	E'	832	832	50.16
15	E'	832	832	50.16
16	E"	3219	3219	0.00
16	E"	3219	3219	0.00
17	E"	1173	1173	0.00
17	E"	1173	1173	0.00
18	E"	1028	1028	0.00
18	E"	1028	1028	0.00
19	E"	782	782	0.00
19	E"	782	782	0.00
20	E"	683	683	0.00
20	E"	683	683	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.763	-0.441	0.780
C3	0.763	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.763	-0.441	-0.780
C6	-0.763	-0.441	-0.780
H7	0.000	1.676	1.517
H8	-1.452	-0.838	1.517
H9	1.452	-0.838	1.517
H10	0.000	1.676	-1.517
H11	1.452	-0.838	-1.517
H12	-1.452	-0.838	-1.517

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5270	1.5270	1.5607	2.1834	2.1834	1.0838	2.3680	2.3680	2.4313	3.2162	3.2162
C2	1.5270		1.5270	2.1834	2.1834	1.5607	2.3680	1.0838	2.3680	3.2162	3.2162	2.4313
C3	1.5270	1.5270		2.1834	1.5607	2.1834	2.3680	2.3680	1.0838	3.2162	2.4313	3.2162
C4	1.5607	2.1834	2.1834		1.5270	1.5270	2.4313	3.2162	3.2162	1.0838	2.3680	2.3680
C5	2.1834	2.1834	1.5607	1.5270		1.5270	3.2162	3.2162	2.4313	2.3680	1.0838	2.3680
C6	2.1834	1.5607	2.1834	1.5270	1.5270		3.2162	2.4313	3.2162	2.3680	2.3680	1.0838
H7	1.0838	2.3680	2.3680	2.4313	3.2162	3.2162		2.9031	2.9031	3.0349	4.1998	4.1998
H8	2.3680	1.0838	2.3680	3.2162	3.2162	2.4313	2.9031		2.9031	4.1998	4.1998	3.0349
H9	2.3680	2.3680	1.0838	3.2162	2.4313	3.2162	2.9031	2.9031		4.1998	3.0349	4.1998
H10	2.4313	3.2162	3.2162	1.0838	2.3680	2.3680	3.0349	4.1998	4.1998		2.9031	2.9031
H11	3.2162	3.2162	2.4313	2.3680	1.0838	2.3680	4.1998	4.1998	3.0349	2.9031		2.9031
H12	3.2162	2.4313	3.2162	2.3680	2.3680	1.0838	4.1998	3.0349	4.1998	2.9031	2.9031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.410	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.410
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.854	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.410
C2	C3	C5	90.000	C2	C3	H9	129.410
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.854	C3	C1	C4	90.000
C3	C1	H7	129.410	C3	C2	C6	90.000
C3	C2	H8	129.410	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.854
C4	C1	H7	132.854	C4	C5	C6	60.000
C4	C5	H11	129.410	C4	C6	H12	129.410
C5	C3	H9	132.854	C5	C4	C6	60.000
C5	C4	H10	129.410	C5	C6	H12	129.410
C6	C2	H8	132.854	C6	C4	C5	60.000
C6	C4	H10	129.410	C6	C5	H11	129.410

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD/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/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)