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	hartrees
Energy at 0K	-231.589355
Energy at 298.15K	-231.595911
HF Energy	-230.566487
Nuclear repulsion energy	219.705282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3239	3096
2	A₁'	1290	1233
3	A₁'	1117	1067
4	A₁'	943	902
5	A₁"	975	933
6	A₁"	645	617
7	A₂'	1013	968
8	A₂"	3228	3086
9	A₂"	1328	1270
10	A₂"	961	919
11	E'	3224	3082
11	E'	3223	3081
12	E'	1263	1207
12	E'	1262	1207
13	E'	926	885
13	E'	926	885
14	E'	845	808
14	E'	844	807
15	E'	827	791
15	E'	827	791
16	E"	3210	3069
16	E"	3210	3069
17	E"	1169	1117
17	E"	1168	1117
18	E"	994	950
18	E"	994	950
19	E"	750	717
19	E"	750	717
20	E"	651	623
20	E"	651	623

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.780
C2	-0.763	-0.441	0.780
C3	0.763	-0.441	0.780
C4	0.000	0.881	-0.780
C5	0.763	-0.441	-0.780
C6	-0.763	-0.441	-0.780
H7	0.000	1.672	1.518
H8	-1.448	-0.836	1.518
H9	1.448	-0.836	1.518
H10	0.000	1.672	-1.518
H11	1.448	-0.836	-1.518
H12	-1.448	-0.836	-1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5267	1.5267	1.5595	2.1824	2.1824	1.0811	2.3641	2.3641	2.4295	3.2129	3.2129
C2	1.5267		1.5267	2.1824	2.1824	1.5595	2.3641	1.0811	2.3641	3.2129	3.2129	2.4295
C3	1.5267	1.5267		2.1824	1.5595	2.1824	2.3641	2.3641	1.0811	3.2129	2.4295	3.2129
C4	1.5595	2.1824	2.1824		1.5267	1.5267	2.4295	3.2129	3.2129	1.0811	2.3641	2.3641
C5	2.1824	2.1824	1.5595	1.5267		1.5267	3.2129	3.2129	2.4295	2.3641	1.0811	2.3641
C6	2.1824	1.5595	2.1824	1.5267	1.5267		3.2129	2.4295	3.2129	2.3641	2.3641	1.0811
H7	1.0811	2.3641	2.3641	2.4295	3.2129	3.2129		2.8953	2.8953	3.0352	4.1947	4.1947
H8	2.3641	1.0811	2.3641	3.2129	3.2129	2.4295	2.8953		2.8953	4.1947	4.1947	3.0352
H9	2.3641	2.3641	1.0811	3.2129	2.4295	3.2129	2.8953	2.8953		4.1947	3.0352	4.1947
H10	2.4295	3.2129	3.2129	1.0811	2.3641	2.3641	3.0352	4.1947	4.1947		2.8953	2.8953
H11	3.2129	3.2129	2.4295	2.3641	1.0811	2.3641	4.1947	4.1947	3.0352	2.8953		2.8953
H12	3.2129	2.4295	3.2129	2.3641	2.3641	1.0811	4.1947	3.0352	4.1947	2.8953	2.8953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.270	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.270
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.039	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.270
C2	C3	C5	90.000	C2	C3	H9	129.270
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.039	C3	C1	C4	90.000
C3	C1	H7	129.270	C3	C2	C6	90.000
C3	C2	H8	129.270	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.039
C4	C1	H7	133.039	C4	C5	C6	60.000
C4	C5	H11	129.270	C4	C6	H12	129.270
C5	C3	H9	133.039	C5	C4	C6	60.000
C5	C4	H10	129.270	C5	C6	H12	129.270
C6	C2	H8	133.039	C6	C4	C5	60.000
C6	C4	H10	129.270	C6	C5	H11	129.270

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)