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	hartrees
Energy at 0K	-231.452379
Energy at 298.15K	-231.458860
HF Energy	-230.523839
Nuclear repulsion energy	217.642673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3226	3130
2	A₁'	1285	1247
3	A₁'	1103	1070
4	A₁'	932	904
5	A₁"	945	916
6	A₁"	599	581
7	A₂'	971	942
8	A₂"	3217	3121
9	A₂"	1323	1284
10	A₂"	949	921
11	E'	3211	3115
11	E'	3210	3114
12	E'	1245	1208
12	E'	1245	1208
13	E'	914	886
13	E'	914	886
14	E'	829	805
14	E'	828	803
15	E'	801	777
15	E'	801	777
16	E"	3198	3102
16	E"	3197	3102
17	E"	1151	1117
17	E"	1150	1116
18	E"	993	964
18	E"	993	963
19	E"	738	716
19	E"	738	716
20	E"	660	641
20	E"	660	641

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.890	0.786
C2	-0.771	-0.445	0.786
C3	0.771	-0.445	0.786
C4	0.000	0.890	-0.786
C5	0.771	-0.445	-0.786
C6	-0.771	-0.445	-0.786
H7	0.000	1.692	1.528
H8	-1.466	-0.846	1.528
H9	1.466	-0.846	1.528
H10	0.000	1.692	-1.528
H11	1.466	-0.846	-1.528
H12	-1.466	-0.846	-1.528

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5420	1.5420	1.5721	2.2021	2.2021	1.0925	2.3903	2.3903	2.4490	3.2431	3.2431
C2	1.5420		1.5420	2.2021	2.2021	1.5721	2.3903	1.0925	2.3903	3.2431	3.2431	2.4490
C3	1.5420	1.5420		2.2021	1.5721	2.2021	2.3903	2.3903	1.0925	3.2431	2.4490	3.2431
C4	1.5721	2.2021	2.2021		1.5420	1.5420	2.4490	3.2431	3.2431	1.0925	2.3903	2.3903
C5	2.2021	2.2021	1.5721	1.5420		1.5420	3.2431	3.2431	2.4490	2.3903	1.0925	2.3903
C6	2.2021	1.5721	2.2021	1.5420	1.5420		3.2431	2.4490	3.2431	2.3903	2.3903	1.0925
H7	1.0925	2.3903	2.3903	2.4490	3.2431	3.2431		2.9311	2.9311	3.0559	4.2344	4.2344
H8	2.3903	1.0925	2.3903	3.2431	3.2431	2.4490	2.9311		2.9311	4.2344	4.2344	3.0559
H9	2.3903	2.3903	1.0925	3.2431	2.4490	3.2431	2.9311	2.9311		4.2344	3.0559	4.2344
H10	2.4490	3.2431	3.2431	1.0925	2.3903	2.3903	3.0559	4.2344	4.2344		2.9311	2.9311
H11	3.2431	3.2431	2.4490	2.3903	1.0925	2.3903	4.2344	4.2344	3.0559	2.9311		2.9311
H12	3.2431	2.4490	3.2431	2.3903	2.3903	1.0925	4.2344	3.0559	4.2344	2.9311	2.9311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.472	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.472
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.773	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.472
C2	C3	C5	90.000	C2	C3	H9	129.472
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.773	C3	C1	C4	90.000
C3	C1	H7	129.472	C3	C2	C6	90.000
C3	C2	H8	129.472	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.773
C4	C1	H7	132.773	C4	C5	C6	60.000
C4	C5	H11	129.472	C4	C6	H12	129.472
C5	C3	H9	132.773	C5	C4	C6	60.000
C5	C4	H10	129.472	C5	C6	H12	129.472
C6	C2	H8	132.773	C6	C4	C5	60.000
C6	C4	H10	129.472	C6	C5	H11	129.472

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD(T)=FULL/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(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)