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	hartrees
Energy at 0K	-231.462222
Energy at 298.15K	-231.468800
HF Energy	-230.539551
Nuclear repulsion energy	220.108418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3251	3079	0.00
2	A₁'	1322	1252	0.00
3	A₁'	1141	1080	0.00
4	A₁'	964	913	0.00
5	A₁"	954	904	0.00
6	A₁"	646	611	0.00
7	A₂'	991	939	0.00
8	A₂"	3244	3073	43.16
9	A₂"	1353	1282	0.22
10	A₂"	976	925	3.59
11	E'	3237	3066	21.22
11	E'	3237	3066	21.22
12	E'	1271	1203	14.89
12	E'	1271	1203	14.89
13	E'	940	890	0.34
13	E'	940	890	0.34
14	E'	862	816	1.37
14	E'	862	816	1.37
15	E'	830	786	60.29
15	E'	830	786	60.29
16	E"	3225	3054	0.00
16	E"	3225	3054	0.00
17	E"	1168	1107	0.00
17	E"	1168	1107	0.00
18	E"	1004	950	0.00
18	E"	1004	950	0.00
19	E"	771	730	0.00
19	E"	771	730	0.00
20	E"	652	617	0.00
20	E"	652	617	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.777
C2	-0.762	-0.440	0.777
C3	0.762	-0.440	0.777
C4	0.000	0.880	-0.777
C5	0.762	-0.440	-0.777
C6	-0.762	-0.440	-0.777
H7	0.000	1.672	1.517
H8	-1.448	-0.836	1.517
H9	1.448	-0.836	1.517
H10	0.000	1.672	-1.517
H11	1.448	-0.836	-1.517
H12	-1.448	-0.836	-1.517

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5239	1.5239	1.5537	2.1763	2.1763	1.0839	2.3637	2.3637	2.4267	3.2095	3.2095
C2	1.5239		1.5239	2.1763	2.1763	1.5537	2.3637	1.0839	2.3637	3.2095	3.2095	2.4267
C3	1.5239	1.5239		2.1763	1.5537	2.1763	2.3637	2.3637	1.0839	3.2095	2.4267	3.2095
C4	1.5537	2.1763	2.1763		1.5239	1.5239	2.4267	3.2095	3.2095	1.0839	2.3637	2.3637
C5	2.1763	2.1763	1.5537	1.5239		1.5239	3.2095	3.2095	2.4267	2.3637	1.0839	2.3637
C6	2.1763	1.5537	2.1763	1.5239	1.5239		3.2095	2.4267	3.2095	2.3637	2.3637	1.0839
H7	1.0839	2.3637	2.3637	2.4267	3.2095	3.2095		2.8954	2.8954	3.0340	4.1939	4.1939
H8	2.3637	1.0839	2.3637	3.2095	3.2095	2.4267	2.8954		2.8954	4.1939	4.1939	3.0340
H9	2.3637	2.3637	1.0839	3.2095	2.4267	3.2095	2.8954	2.8954		4.1939	3.0340	4.1939
H10	2.4267	3.2095	3.2095	1.0839	2.3637	2.3637	3.0340	4.1939	4.1939		2.8954	2.8954
H11	3.2095	3.2095	2.4267	2.3637	1.0839	2.3637	4.1939	4.1939	3.0340	2.8954		2.8954
H12	3.2095	2.4267	3.2095	2.3637	2.3637	1.0839	4.1939	3.0340	4.1939	2.8954	2.8954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.248	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.248
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.068	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.248
C2	C3	C5	90.000	C2	C3	H9	129.248
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.068	C3	C1	C4	90.000
C3	C1	H7	129.248	C3	C2	C6	90.000
C3	C2	H8	129.248	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.068
C4	C1	H7	133.068	C4	C5	C6	60.000
C4	C5	H11	129.248	C4	C6	H12	129.248
C5	C3	H9	133.068	C5	C4	C6	60.000
C5	C4	H10	129.248	C5	C6	H12	129.248
C6	C2	H8	133.068	C6	C4	C5	60.000
C6	C4	H10	129.248	C6	C5	H11	129.248

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)