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	hartrees
Energy at 0K	-231.373104
Energy at 298.15K	-231.379596
HF Energy	-230.525555
Nuclear repulsion energy	218.652044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3264	3163	0.00
2	A₁'	1299	1259	0.00
3	A₁'	1122	1088	0.00
4	A₁'	950	921	0.00
5	A₁"	942	913	0.00
6	A₁"	597	579	0.00
7	A₂'	970	940	0.00
8	A₂"	3256	3156	33.93
9	A₂"	1330	1289	1.10
10	A₂"	966	936	3.23
11	E'	3249	3149	16.59
11	E'	3249	3149	16.59
12	E'	1251	1213	11.95
12	E'	1251	1213	11.95
13	E'	913	885	2.77
13	E'	913	885	2.77
14	E'	844	818	0.46
14	E'	844	818	0.46
15	E'	807	782	52.79
15	E'	807	782	52.79
16	E"	3236	3137	0.00
16	E"	3236	3137	0.00
17	E"	1162	1126	0.00
17	E"	1162	1126	0.00
18	E"	989	958	0.00
18	E"	989	958	0.00
19	E"	742	720	0.00
19	E"	742	720	0.00
20	E"	645	625	0.00
20	E"	645	625	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.886	0.781
C2	-0.768	-0.443	0.781
C3	0.768	-0.443	0.781
C4	0.000	0.886	-0.781
C5	0.768	-0.443	-0.781
C6	-0.768	-0.443	-0.781
H7	0.000	1.683	1.525
H8	-1.458	-0.842	1.525
H9	1.458	-0.842	1.525
H10	0.000	1.683	-1.525
H11	1.458	-0.842	-1.525
H12	-1.458	-0.842	-1.525

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5353	1.5353	1.5627	2.1907	2.1907	1.0899	2.3799	2.3799	2.4400	3.2295	3.2295
C2	1.5353		1.5353	2.1907	2.1907	1.5627	2.3799	1.0899	2.3799	3.2295	3.2295	2.4400
C3	1.5353	1.5353		2.1907	1.5627	2.1907	2.3799	2.3799	1.0899	3.2295	2.4400	3.2295
C4	1.5627	2.1907	2.1907		1.5353	1.5353	2.4400	3.2295	3.2295	1.0899	2.3799	2.3799
C5	2.1907	2.1907	1.5627	1.5353		1.5353	3.2295	3.2295	2.4400	2.3799	1.0899	2.3799
C6	2.1907	1.5627	2.1907	1.5353	1.5353		3.2295	2.4400	3.2295	2.3799	2.3799	1.0899
H7	1.0899	2.3799	2.3799	2.4400	3.2295	3.2295		2.9155	2.9155	3.0498	4.2191	4.2191
H8	2.3799	1.0899	2.3799	3.2295	3.2295	2.4400	2.9155		2.9155	4.2191	4.2191	3.0498
H9	2.3799	2.3799	1.0899	3.2295	2.4400	3.2295	2.9155	2.9155		4.2191	3.0498	4.2191
H10	2.4400	3.2295	3.2295	1.0899	2.3799	2.3799	3.0498	4.2191	4.2191		2.9155	2.9155
H11	3.2295	3.2295	2.4400	2.3799	1.0899	2.3799	4.2191	4.2191	3.0498	2.9155		2.9155
H12	3.2295	2.4400	3.2295	2.3799	2.3799	1.0899	4.2191	3.0498	4.2191	2.9155	2.9155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.285	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.285
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.019	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.285
C2	C3	C5	90.000	C2	C3	H9	129.285
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.019	C3	C1	C4	90.000
C3	C1	H7	129.285	C3	C2	C6	90.000
C3	C2	H8	129.285	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.019
C4	C1	H7	133.019	C4	C5	C6	60.000
C4	C5	H11	129.285	C4	C6	H12	129.285
C5	C3	H9	133.019	C5	C4	C6	60.000
C5	C4	H10	129.285	C5	C6	H12	129.285
C6	C2	H8	133.019	C6	C4	C5	60.000
C6	C4	H10	129.285	C6	C5	H11	129.285

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)