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	hartrees
Energy at 0K	-231.164266
Energy at 298.15K	-231.171176
HF Energy	-230.503180
Nuclear repulsion energy	221.705912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3353	3097	0.00
2	A₁'	1403	1296	0.00
3	A₁'	1189	1099	0.00
4	A₁'	1006	929	0.00
5	A₁"	1066	985	0.00
6	A₁"	688	636	0.00
7	A₂'	1083	1001	0.00
8	A₂"	3343	3088	39.48
9	A₂"	1458	1346	0.04
10	A₂"	1034	955	1.86
11	E'	3337	3082	21.33
11	E'	3337	3082	21.33
12	E'	1358	1255	9.81
12	E'	1358	1255	9.81
13	E'	1030	951	0.38
13	E'	1030	951	0.38
14	E'	909	840	0.01
14	E'	909	840	0.01
15	E'	881	814	53.70
15	E'	881	814	53.70
16	E"	3325	3071	0.00
16	E"	3325	3071	0.00
17	E"	1249	1154	0.00
17	E"	1249	1154	0.00
18	E"	1097	1014	0.00
18	E"	1097	1014	0.00
19	E"	841	777	0.00
19	E"	841	777	0.00
20	E"	741	684	0.00
20	E"	741	684	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.773
C2	-0.755	-0.436	0.773
C3	0.755	-0.436	0.773
C4	0.000	0.871	-0.773
C5	0.755	-0.436	-0.773
C6	-0.755	-0.436	-0.773
H7	0.000	1.665	1.503
H8	-1.442	-0.833	1.503
H9	1.442	-0.833	1.503
H10	0.000	1.665	-1.503
H11	1.442	-0.833	-1.503
H12	-1.442	-0.833	-1.503

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5092	1.5092	1.5469	2.1612	2.1612	1.0782	2.3485	2.3485	2.4108	3.1883	3.1883
C2	1.5092		1.5092	2.1612	2.1612	1.5469	2.3485	1.0782	2.3485	3.1883	3.1883	2.4108
C3	1.5092	1.5092		2.1612	1.5469	2.1612	2.3485	2.3485	1.0782	3.1883	2.4108	3.1883
C4	1.5469	2.1612	2.1612		1.5092	1.5092	2.4108	3.1883	3.1883	1.0782	2.3485	2.3485
C5	2.1612	2.1612	1.5469	1.5092		1.5092	3.1883	3.1883	2.4108	2.3485	1.0782	2.3485
C6	2.1612	1.5469	2.1612	1.5092	1.5092		3.1883	2.4108	3.1883	2.3485	2.3485	1.0782
H7	1.0782	2.3485	2.3485	2.4108	3.1883	3.1883		2.8844	2.8844	3.0058	4.1659	4.1659
H8	2.3485	1.0782	2.3485	3.1883	3.1883	2.4108	2.8844		2.8844	4.1659	4.1659	3.0058
H9	2.3485	2.3485	1.0782	3.1883	2.4108	3.1883	2.8844	2.8844		4.1659	3.0058	4.1659
H10	2.4108	3.1883	3.1883	1.0782	2.3485	2.3485	3.0058	4.1659	4.1659		2.8844	2.8844
H11	3.1883	3.1883	2.4108	2.3485	1.0782	2.3485	4.1659	4.1659	3.0058	2.8844		2.8844
H12	3.1883	2.4108	3.1883	2.3485	2.3485	1.0782	4.1659	3.0058	4.1659	2.8844	2.8844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.622	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.622
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.577	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.622
C2	C3	C5	90.000	C2	C3	H9	129.622
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.577	C3	C1	C4	90.000
C3	C1	H7	129.622	C3	C2	C6	90.000
C3	C2	H8	129.622	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.577
C4	C1	H7	132.577	C4	C5	C6	60.000
C4	C5	H11	129.622	C4	C6	H12	129.622
C5	C3	H9	132.577	C5	C4	C6	60.000
C5	C4	H10	129.622	C5	C6	H12	129.622
C6	C2	H8	132.577	C6	C4	C5	60.000
C6	C4	H10	129.622	C6	C5	H11	129.622

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)