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	hartrees
Energy at 0K	-231.363614
Energy at 298.15K	-231.370349
HF Energy	-230.518257
Nuclear repulsion energy	220.328413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3301	3111	0.00
2	A₁'	1348	1270	0.00
3	A₁'	1150	1084	0.00
4	A₁'	972	916	0.00
5	A₁"	1011	953	0.00
6	A₁"	659	621	0.00
7	A₂'	1043	983	0.00
8	A₂"	3291	3101	40.78
9	A₂"	1396	1316	0.79
10	A₂"	996	939	2.07
11	E'	3285	3095	22.79
11	E'	3285	3095	22.79
12	E'	1310	1235	11.31
12	E'	1310	1235	11.31
13	E'	978	922	0.42
13	E'	978	922	0.42
14	E'	874	823	0.22
14	E'	874	823	0.22
15	E'	849	800	61.06
15	E'	849	800	61.06
16	E"	3273	3084	0.00
16	E"	3273	3084	0.00
17	E"	1210	1140	0.00
17	E"	1210	1140	0.00
18	E"	1049	989	0.00
18	E"	1049	989	0.00
19	E"	790	744	0.00
19	E"	790	744	0.00
20	E"	697	657	0.00
20	E"	697	657	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.672	1.510
H8	-1.448	-0.836	1.510
H9	1.448	-0.836	1.510
H10	0.000	1.672	-1.510
H11	1.448	-0.836	-1.510
H12	-1.448	-0.836	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5215	1.5215	1.5554	2.1759	2.1759	1.0795	2.3603	2.3603	2.4212	3.2043	3.2043
C2	1.5215		1.5215	2.1759	2.1759	1.5554	2.3603	1.0795	2.3603	3.2043	3.2043	2.4212
C3	1.5215	1.5215		2.1759	1.5554	2.1759	2.3603	2.3603	1.0795	3.2043	2.4212	3.2043
C4	1.5554	2.1759	2.1759		1.5215	1.5215	2.4212	3.2043	3.2043	1.0795	2.3603	2.3603
C5	2.1759	2.1759	1.5554	1.5215		1.5215	3.2043	3.2043	2.4212	2.3603	1.0795	2.3603
C6	2.1759	1.5554	2.1759	1.5215	1.5215		3.2043	2.4212	3.2043	2.3603	2.3603	1.0795
H7	1.0795	2.3603	2.3603	2.4212	3.2043	3.2043		2.8956	2.8956	3.0196	4.1836	4.1836
H8	2.3603	1.0795	2.3603	3.2043	3.2043	2.4212	2.8956		2.8956	4.1836	4.1836	3.0196
H9	2.3603	2.3603	1.0795	3.2043	2.4212	3.2043	2.8956	2.8956		4.1836	3.0196	4.1836
H10	2.4212	3.2043	3.2043	1.0795	2.3603	2.3603	3.0196	4.1836	4.1836		2.8956	2.8956
H11	3.2043	3.2043	2.4212	2.3603	1.0795	2.3603	4.1836	4.1836	3.0196	2.8956		2.8956
H12	3.2043	2.4212	3.2043	2.3603	2.3603	1.0795	4.1836	3.0196	4.1836	2.8956	2.8956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.526	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.526
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.703	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.526
C2	C3	C5	90.000	C2	C3	H9	129.526
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.703	C3	C1	C4	90.000
C3	C1	H7	129.526	C3	C2	C6	90.000
C3	C2	H8	129.526	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.703
C4	C1	H7	132.703	C4	C5	C6	60.000
C4	C5	H11	129.526	C4	C6	H12	129.526
C5	C3	H9	132.703	C5	C4	C6	60.000
C5	C4	H10	129.526	C5	C6	H12	129.526
C6	C2	H8	132.703	C6	C4	C5	60.000
C6	C4	H10	129.526	C6	C5	H11	129.526

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)