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	hartrees
Energy at 0K	-231.434009
Energy at 298.15K	-231.440689
HF Energy	-230.567357
Nuclear repulsion energy	220.387331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3295	3081	0.00
2	A₁'	1324	1239	0.00
3	A₁'	1139	1065	0.00
4	A₁'	961	899	0.00
5	A₁"	1000	935	0.00
6	A₁"	659	616	0.00
7	A₂'	1035	968	0.00
8	A₂"	3283	3070	36.69
9	A₂"	1365	1277	1.03
10	A₂"	983	919	1.06
11	E'	3278	3066	20.13
11	E'	3278	3066	20.13
12	E'	1290	1207	10.66
12	E'	1290	1207	10.66
13	E'	955	894	0.38
13	E'	955	894	0.38
14	E'	865	809	0.30
14	E'	865	809	0.30
15	E'	843	788	55.70
15	E'	843	788	55.70
16	E"	3265	3054	0.00
16	E"	3265	3054	0.00
17	E"	1192	1114	0.00
17	E"	1192	1114	0.00
18	E"	1023	956	0.00
18	E"	1023	956	0.00
19	E"	778	728	0.00
19	E"	778	728	0.00
20	E"	671	627	0.00
20	E"	671	627	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.666	1.514
H8	-1.442	-0.833	1.514
H9	1.442	-0.833	1.514
H10	0.000	1.666	-1.514
H11	1.442	-0.833	-1.514
H12	-1.442	-0.833	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5209	1.5209	1.5567	2.1763	2.1763	1.0775	2.3555	2.3555	2.4235	3.2033	3.2033
C2	1.5209		1.5209	2.1763	2.1763	1.5567	2.3555	1.0775	2.3555	3.2033	3.2033	2.4235
C3	1.5209	1.5209		2.1763	1.5567	2.1763	2.3555	2.3555	1.0775	3.2033	2.4235	3.2033
C4	1.5567	2.1763	2.1763		1.5209	1.5209	2.4235	3.2033	3.2033	1.0775	2.3555	2.3555
C5	2.1763	2.1763	1.5567	1.5209		1.5209	3.2033	3.2033	2.4235	2.3555	1.0775	2.3555
C6	2.1763	1.5567	2.1763	1.5209	1.5209		3.2033	2.4235	3.2033	2.3555	2.3555	1.0775
H7	1.0775	2.3555	2.3555	2.4235	3.2033	3.2033		2.8849	2.8849	3.0273	4.1818	4.1818
H8	2.3555	1.0775	2.3555	3.2033	3.2033	2.4235	2.8849		2.8849	4.1818	4.1818	3.0273
H9	2.3555	2.3555	1.0775	3.2033	2.4235	3.2033	2.8849	2.8849		4.1818	3.0273	4.1818
H10	2.4235	3.2033	3.2033	1.0775	2.3555	2.3555	3.0273	4.1818	4.1818		2.8849	2.8849
H11	3.2033	3.2033	2.4235	2.3555	1.0775	2.3555	4.1818	4.1818	3.0273	2.8849		2.8849
H12	3.2033	2.4235	3.2033	2.3555	2.3555	1.0775	4.1818	3.0273	4.1818	2.8849	2.8849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.271	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.271
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.037	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.271
C2	C3	C5	90.000	C2	C3	H9	129.271
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.037	C3	C1	C4	90.000
C3	C1	H7	129.271	C3	C2	C6	90.000
C3	C2	H8	129.271	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.037
C4	C1	H7	133.037	C4	C5	C6	60.000
C4	C5	H11	129.271	C4	C6	H12	129.271
C5	C3	H9	133.037	C5	C4	C6	60.000
C5	C4	H10	129.271	C5	C6	H12	129.271
C6	C2	H8	133.037	C6	C4	C5	60.000
C6	C4	H10	129.271	C6	C5	H11	129.271

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3/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: MP3/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)