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	hartrees
Energy at 0K	-231.674094
Energy at 298.15K	-231.680717
HF Energy	-230.573621
Nuclear repulsion energy	221.300134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3265	3078	0.00
2	A₁'	1316	1241	0.00
3	A₁'	1139	1073	0.00
4	A₁'	966	911	0.00
5	A₁"	994	937	0.00
6	A₁"	638	602	0.00
7	A₂'	1003	945	0.00
8	A₂"	3258	3071	25.50
9	A₂"	1350	1273	0.48
10	A₂"	986	930	3.78
11	E'	3252	3065	12.41
11	E'	3252	3065	12.41
12	E'	1269	1196	13.81
12	E'	1269	1196	13.81
13	E'	934	881	3.12
13	E'	934	881	3.12
14	E'	864	814	0.46
14	E'	864	814	0.46
15	E'	826	779	53.86
15	E'	826	779	53.86
16	E"	3239	3054	0.00
16	E"	3239	3054	0.00
17	E"	1182	1115	0.00
17	E"	1182	1115	0.00
18	E"	1009	952	0.00
18	E"	1009	952	0.00
19	E"	772	728	0.00
19	E"	772	728	0.00
20	E"	665	626	0.00
20	E"	665	626	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.773
C2	-0.758	-0.437	0.773
C3	0.758	-0.437	0.773
C4	0.000	0.875	-0.773
C5	0.758	-0.437	-0.773
C6	-0.758	-0.437	-0.773
H7	0.000	1.662	1.509
H8	-1.440	-0.831	1.509
H9	1.440	-0.831	1.509
H10	0.000	1.662	-1.509
H11	1.440	-0.831	-1.509
H12	-1.440	-0.831	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5152	1.5152	1.5460	2.1647	2.1647	1.0782	2.3506	2.3506	2.4144	3.1925	3.1925
C2	1.5152		1.5152	2.1647	2.1647	1.5460	2.3506	1.0782	2.3506	3.1925	3.1925	2.4144
C3	1.5152	1.5152		2.1647	1.5460	2.1647	2.3506	2.3506	1.0782	3.1925	2.4144	3.1925
C4	1.5460	2.1647	2.1647		1.5152	1.5152	2.4144	3.1925	3.1925	1.0782	2.3506	2.3506
C5	2.1647	2.1647	1.5460	1.5152		1.5152	3.1925	3.1925	2.4144	2.3506	1.0782	2.3506
C6	2.1647	1.5460	2.1647	1.5152	1.5152		3.1925	2.4144	3.1925	2.3506	2.3506	1.0782
H7	1.0782	2.3506	2.3506	2.4144	3.1925	3.1925		2.8794	2.8794	3.0187	4.1717	4.1717
H8	2.3506	1.0782	2.3506	3.1925	3.1925	2.4144	2.8794		2.8794	4.1717	4.1717	3.0187
H9	2.3506	2.3506	1.0782	3.1925	2.4144	3.1925	2.8794	2.8794		4.1717	3.0187	4.1717
H10	2.4144	3.1925	3.1925	1.0782	2.3506	2.3506	3.0187	4.1717	4.1717		2.8794	2.8794
H11	3.1925	3.1925	2.4144	2.3506	1.0782	2.3506	4.1717	4.1717	3.0187	2.8794		2.8794
H12	3.1925	2.4144	3.1925	2.3506	2.3506	1.0782	4.1717	3.0187	4.1717	2.8794	2.8794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.245	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.245
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.071	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.245
C2	C3	C5	90.000	C2	C3	H9	129.245
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.071	C3	C1	C4	90.000
C3	C1	H7	129.245	C3	C2	C6	90.000
C3	C2	H8	129.245	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.071
C4	C1	H7	133.071	C4	C5	C6	60.000
C4	C5	H11	129.245	C4	C6	H12	129.245
C5	C3	H9	133.071	C5	C4	C6	60.000
C5	C4	H10	129.245	C5	C6	H12	129.245
C6	C2	H8	133.071	C6	C4	C5	60.000
C6	C4	H10	129.245	C6	C5	H11	129.245

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)