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	hartrees
Energy at 0K	-231.395752
Energy at 298.15K	-231.402323
HF Energy	-230.524867
Nuclear repulsion energy	218.154379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3243	3141	0.00
2	A₁'	1310	1269	0.00
3	A₁'	1121	1086	0.00
4	A₁'	944	914	0.00
5	A₁"	959	929	0.00
6	A₁"	611	592	0.00
7	A₂'	988	957	0.00
8	A₂"	3233	3132	42.29
9	A₂"	1351	1308	1.52
10	A₂"	962	932	2.39
11	E'	3226	3125	22.84
11	E'	3226	3125	22.84
12	E'	1266	1226	8.70
12	E'	1266	1226	8.70
13	E'	936	907	1.51
13	E'	936	907	1.51
14	E'	844	817	0.32
14	E'	844	817	0.32
15	E'	812	787	49.03
15	E'	812	787	49.03
16	E"	3214	3113	0.00
16	E"	3214	3113	0.00
17	E"	1164	1128	0.00
17	E"	1164	1128	0.00
18	E"	1012	980	0.00
18	E"	1012	980	0.00
19	E"	757	734	0.00
19	E"	757	734	0.00
20	E"	672	651	0.00
20	E"	672	651	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.888	0.785
C2	-0.769	-0.444	0.785
C3	0.769	-0.444	0.785
C4	0.000	0.888	-0.785
C5	0.769	-0.444	-0.785
C6	-0.769	-0.444	-0.785
H7	0.000	1.690	1.525
H8	-1.463	-0.845	1.525
H9	1.463	-0.845	1.525
H10	0.000	1.690	-1.525
H11	1.463	-0.845	-1.525
H12	-1.463	-0.845	-1.525

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5374	1.5374	1.5690	2.1967	2.1967	1.0915	2.3855	2.3855	2.4447	3.2366	3.2366
C2	1.5374		1.5374	2.1967	2.1967	1.5690	2.3855	1.0915	2.3855	3.2366	3.2366	2.4447
C3	1.5374	1.5374		2.1967	1.5690	2.1967	2.3855	2.3855	1.0915	3.2366	2.4447	3.2366
C4	1.5690	2.1967	2.1967		1.5374	1.5374	2.4447	3.2366	3.2366	1.0915	2.3855	2.3855
C5	2.1967	2.1967	1.5690	1.5374		1.5374	3.2366	3.2366	2.4447	2.3855	1.0915	2.3855
C6	2.1967	1.5690	2.1967	1.5374	1.5374		3.2366	2.4447	3.2366	2.3855	2.3855	1.0915
H7	1.0915	2.3855	2.3855	2.4447	3.2366	3.2366		2.9265	2.9265	3.0497	4.2268	4.2268
H8	2.3855	1.0915	2.3855	3.2366	3.2366	2.4447	2.9265		2.9265	4.2268	4.2268	3.0497
H9	2.3855	2.3855	1.0915	3.2366	2.4447	3.2366	2.9265	2.9265		4.2268	3.0497	4.2268
H10	2.4447	3.2366	3.2366	1.0915	2.3855	2.3855	3.0497	4.2268	4.2268		2.9265	2.9265
H11	3.2366	3.2366	2.4447	2.3855	1.0915	2.3855	4.2268	4.2268	3.0497	2.9265		2.9265
H12	3.2366	2.4447	3.2366	2.3855	2.3855	1.0915	4.2268	3.0497	4.2268	2.9265	2.9265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.521	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.521
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.709	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.521
C2	C3	C5	90.000	C2	C3	H9	129.521
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.709	C3	C1	C4	90.000
C3	C1	H7	129.521	C3	C2	C6	90.000
C3	C2	H8	129.521	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.709
C4	C1	H7	132.709	C4	C5	C6	60.000
C4	C5	H11	129.521	C4	C6	H12	129.521
C5	C3	H9	132.709	C5	C4	C6	60.000
C5	C4	H10	129.521	C5	C6	H12	129.521
C6	C2	H8	132.709	C6	C4	C5	60.000
C6	C4	H10	129.521	C6	C5	H11	129.521

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)