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	hartrees
Energy at 0K	-231.433769
Energy at 298.15K	-231.440228
HF Energy	-230.523324
Nuclear repulsion energy	217.418502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3218	3097
2	A₁'	1282	1234
3	A₁'	1101	1060
4	A₁'	930	895
5	A₁"	936	900
6	A₁"	597	575
7	A₂'	966	930
8	A₂"	3208	3088
9	A₂"	1320	1270
10	A₂"	946	910
11	E'	3202	3082
11	E'	3202	3082
12	E'	1244	1197
12	E'	1243	1197
13	E'	911	877
13	E'	911	877
14	E'	827	796
14	E'	826	795
15	E'	798	768
15	E'	798	768
16	E"	3189	3070
16	E"	3189	3069
17	E"	1145	1102
17	E"	1144	1101
18	E"	990	953
18	E"	989	952
19	E"	735	707
19	E"	734	707
20	E"	655	630
20	E"	655	630

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.787
C2	-0.772	-0.446	0.787
C3	0.772	-0.446	0.787
C4	0.000	0.891	-0.787
C5	0.772	-0.446	-0.787
C6	-0.772	-0.446	-0.787
H7	0.000	1.694	1.530
H8	-1.467	-0.847	1.530
H9	1.467	-0.847	1.530
H10	0.000	1.694	-1.530
H11	1.467	-0.847	-1.530
H12	-1.467	-0.847	-1.530

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5436	1.5436	1.5737	2.2043	2.2043	1.0937	2.3928	2.3928	2.4515	3.2464	3.2464
C2	1.5436		1.5436	2.2043	2.2043	1.5737	2.3928	1.0937	2.3928	3.2464	3.2464	2.4515
C3	1.5436	1.5436		2.2043	1.5737	2.2043	2.3928	2.3928	1.0937	3.2464	2.4515	3.2464
C4	1.5737	2.2043	2.2043		1.5436	1.5436	2.4515	3.2464	3.2464	1.0937	2.3928	2.3928
C5	2.2043	2.2043	1.5737	1.5436		1.5436	3.2464	3.2464	2.4515	2.3928	1.0937	2.3928
C6	2.2043	1.5737	2.2043	1.5436	1.5436		3.2464	2.4515	3.2464	2.3928	2.3928	1.0937
H7	1.0937	2.3928	2.3928	2.4515	3.2464	3.2464		2.9341	2.9341	3.0591	4.2388	4.2388
H8	2.3928	1.0937	2.3928	3.2464	3.2464	2.4515	2.9341		2.9341	4.2388	4.2388	3.0591
H9	2.3928	2.3928	1.0937	3.2464	2.4515	3.2464	2.9341	2.9341		4.2388	3.0591	4.2388
H10	2.4515	3.2464	3.2464	1.0937	2.3928	2.3928	3.0591	4.2388	4.2388		2.9341	2.9341
H11	3.2464	3.2464	2.4515	2.3928	1.0937	2.3928	4.2388	4.2388	3.0591	2.9341		2.9341
H12	3.2464	2.4515	3.2464	2.3928	2.3928	1.0937	4.2388	3.0591	4.2388	2.9341	2.9341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.473	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.473
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.772	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.473
C2	C3	C5	90.000	C2	C3	H9	129.473
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.772	C3	C1	C4	90.000
C3	C1	H7	129.473	C3	C2	C6	90.000
C3	C2	H8	129.473	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.772
C4	C1	H7	132.772	C4	C5	C6	60.000
C4	C5	H11	129.473	C4	C6	H12	129.473
C5	C3	H9	132.772	C5	C4	C6	60.000
C5	C4	H10	129.473	C5	C6	H12	129.473
C6	C2	H8	132.772	C6	C4	C5	60.000
C6	C4	H10	129.473	C6	C5	H11	129.473

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/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: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)