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	hartrees
Energy at 0K	-231.394219
Energy at 298.15K	-231.400883
HF Energy	-230.513403
Nuclear repulsion energy	219.779800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3276	3107
2	A₁'	1326	1258
3	A₁'	1133	1075
4	A₁'	962	912
5	A₁"	997	945
6	A₁"	652	618
7	A₂'	1026	973
8	A₂"	3267	3098
9	A₂"	1375	1304
10	A₂"	981	931
11	E'	3261	3093
11	E'	3260	3093
12	E'	1294	1228
12	E'	1294	1227
13	E'	963	914
13	E'	963	914
14	E'	861	817
14	E'	860	816
15	E'	839	796
15	E'	839	796
16	E"	3249	3082
16	E"	3249	3081
17	E"	1193	1131
17	E"	1192	1131
18	E"	1036	983
18	E"	1036	982
19	E"	777	737
19	E"	777	737
20	E"	690	655
20	E"	690	655

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.779
C2	-0.763	-0.441	0.779
C3	0.763	-0.441	0.779
C4	0.000	0.881	-0.779
C5	0.763	-0.441	-0.779
C6	-0.763	-0.441	-0.779
H7	0.000	1.676	1.512
H8	-1.452	-0.838	1.512
H9	1.452	-0.838	1.512
H10	0.000	1.676	-1.512
H11	1.452	-0.838	-1.512
H12	-1.452	-0.838	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5261	1.5261	1.5587	2.1814	2.1814	1.0812	2.3664	2.3664	2.4253	3.2114	3.2114
C2	1.5261		1.5261	2.1814	2.1814	1.5587	2.3664	1.0812	2.3664	3.2114	3.2114	2.4253
C3	1.5261	1.5261		2.1814	1.5587	2.1814	2.3664	2.3664	1.0812	3.2114	2.4253	3.2114
C4	1.5587	2.1814	2.1814		1.5261	1.5261	2.4253	3.2114	3.2114	1.0812	2.3664	2.3664
C5	2.1814	2.1814	1.5587	1.5261		1.5261	3.2114	3.2114	2.4253	2.3664	1.0812	2.3664
C6	2.1814	1.5587	2.1814	1.5261	1.5261		3.2114	2.4253	3.2114	2.3664	2.3664	1.0812
H7	1.0812	2.3664	2.3664	2.4253	3.2114	3.2114		2.9033	2.9033	3.0239	4.1921	4.1921
H8	2.3664	1.0812	2.3664	3.2114	3.2114	2.4253	2.9033		2.9033	4.1921	4.1921	3.0239
H9	2.3664	2.3664	1.0812	3.2114	2.4253	3.2114	2.9033	2.9033		4.1921	3.0239	4.1921
H10	2.4253	3.2114	3.2114	1.0812	2.3664	2.3664	3.0239	4.1921	4.1921		2.9033	2.9033
H11	3.2114	3.2114	2.4253	2.3664	1.0812	2.3664	4.1921	4.1921	3.0239	2.9033		2.9033
H12	3.2114	2.4253	3.2114	2.3664	2.3664	1.0812	4.1921	3.0239	4.1921	2.9033	2.9033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.561	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.561
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.656	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.561
C2	C3	C5	90.000	C2	C3	H9	129.561
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.656	C3	C1	C4	90.000
C3	C1	H7	129.561	C3	C2	C6	90.000
C3	C2	H8	129.561	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.656
C4	C1	H7	132.656	C4	C5	C6	60.000
C4	C5	H11	129.561	C4	C6	H12	129.561
C5	C3	H9	132.656	C5	C4	C6	60.000
C5	C4	H10	129.561	C5	C6	H12	129.561
C6	C2	H8	132.656	C6	C4	C5	60.000
C6	C4	H10	129.561	C6	C5	H11	129.561

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)