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	hartrees
Energy at 0K	-231.399000
Energy at 298.15K	-231.405565
HF Energy	-230.525843
Nuclear repulsion energy	218.189686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3242	3242	0.00
2	A₁'	1308	1308	0.00
3	A₁'	1120	1120	0.00
4	A₁'	941	941	0.00
5	A₁"	943	943	0.00
6	A₁"	613	613	0.00
7	A₂'	984	984	0.00
8	A₂"	3232	3232	41.91
9	A₂"	1346	1346	1.53
10	A₂"	961	961	2.34
11	E'	3226	3226	22.32
11	E'	3226	3226	22.32
12	E'	1263	1263	8.51
12	E'	1263	1263	8.51
13	E'	933	933	1.59
13	E'	933	933	1.59
14	E'	843	843	0.51
14	E'	843	843	0.51
15	E'	811	811	48.70
15	E'	811	811	48.70
16	E"	3213	3213	0.00
16	E"	3213	3213	0.00
17	E"	1152	1152	0.00
17	E"	1152	1152	0.00
18	E"	1010	1010	0.00
18	E"	1010	1010	0.00
19	E"	758	758	0.00
19	E"	758	758	0.00
20	E"	669	669	0.00
20	E"	669	669	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	1.689	1.524
H8	-1.463	-0.844	1.524
H9	1.463	-0.844	1.524
H10	0.000	1.689	-1.524
H11	1.463	-0.844	-1.524
H12	-1.463	-0.844	-1.524

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5373	1.5373	1.5690	2.1966	2.1966	1.0905	2.3846	2.3846	2.4438	3.2356	3.2356
C2	1.5373		1.5373	2.1966	2.1966	1.5690	2.3846	1.0905	2.3846	3.2356	3.2356	2.4438
C3	1.5373	1.5373		2.1966	1.5690	2.1966	2.3846	2.3846	1.0905	3.2356	2.4438	3.2356
C4	1.5690	2.1966	2.1966		1.5373	1.5373	2.4438	3.2356	3.2356	1.0905	2.3846	2.3846
C5	2.1966	2.1966	1.5690	1.5373		1.5373	3.2356	3.2356	2.4438	2.3846	1.0905	2.3846
C6	2.1966	1.5690	2.1966	1.5373	1.5373		3.2356	2.4438	3.2356	2.3846	2.3846	1.0905
H7	1.0905	2.3846	2.3846	2.4438	3.2356	3.2356		2.9253	2.9253	3.0483	4.2249	4.2249
H8	2.3846	1.0905	2.3846	3.2356	3.2356	2.4438	2.9253		2.9253	4.2249	4.2249	3.0483
H9	2.3846	2.3846	1.0905	3.2356	2.4438	3.2356	2.9253	2.9253		4.2249	3.0483	4.2249
H10	2.4438	3.2356	3.2356	1.0905	2.3846	2.3846	3.0483	4.2249	4.2249		2.9253	2.9253
H11	3.2356	3.2356	2.4438	2.3846	1.0905	2.3846	4.2249	4.2249	3.0483	2.9253		2.9253
H12	3.2356	2.4438	3.2356	2.3846	2.3846	1.0905	4.2249	3.0483	4.2249	2.9253	2.9253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.523	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.523
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.706	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.523
C2	C3	C5	90.000	C2	C3	H9	129.523
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.706	C3	C1	C4	90.000
C3	C1	H7	129.523	C3	C2	C6	90.000
C3	C2	H8	129.523	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.706
C4	C1	H7	132.706	C4	C5	C6	60.000
C4	C5	H11	129.523	C4	C6	H12	129.523
C5	C3	H9	132.706	C5	C4	C6	60.000
C5	C4	H10	129.523	C5	C6	H12	129.523
C6	C2	H8	132.706	C6	C4	C5	60.000
C6	C4	H10	129.523	C6	C5	H11	129.523

All results from a given calculation for C₆H₆ (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)