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	hartrees
Energy at 0K	-231.669249
Energy at 298.15K	-231.676009
HF Energy	-230.577154
Nuclear repulsion energy	221.374814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3302	3079	0.00
2	A₁'	1343	1252	0.00
3	A₁'	1149	1071	0.00
4	A₁'	972	907	0.00
5	A₁"	1027	958	0.00
6	A₁"	654	610	0.00
7	A₂'	1028	959	0.00
8	A₂"	3284	3062	29.72
9	A₂"	1389	1295	0.29
10	A₂"	999	932	2.60
11	E'	3284	3062	15.10
11	E'	3284	3062	15.10
12	E'	1299	1211	10.91
12	E'	1299	1211	10.91
13	E'	968	903	1.24
13	E'	968	903	1.24
14	E'	872	813	0.02
14	E'	872	813	0.02
15	E'	841	784	52.57
15	E'	841	784	52.57
16	E"	3265	3045	0.00
16	E"	3265	3045	0.00
17	E"	1204	1123	0.00
17	E"	1204	1123	0.00
18	E"	1050	979	0.00
18	E"	1050	979	0.00
19	E"	799	745	0.00
19	E"	799	745	0.00
20	E"	703	656	0.00
20	E"	703	656	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.660	1.502
H8	-1.438	-0.830	1.502
H9	1.438	-0.830	1.502
H10	0.000	1.660	-1.502
H11	1.438	-0.830	-1.502
H12	-1.438	-0.830	-1.502

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5142	1.5142	1.5505	2.1672	2.1672	1.0710	2.3456	2.3456	2.4096	3.1876	3.1876
C2	1.5142		1.5142	2.1672	2.1672	1.5505	2.3456	1.0710	2.3456	3.1876	3.1876	2.4096
C3	1.5142	1.5142		2.1672	1.5505	2.1672	2.3456	2.3456	1.0710	3.1876	2.4096	3.1876
C4	1.5505	2.1672	2.1672		1.5142	1.5142	2.4096	3.1876	3.1876	1.0710	2.3456	2.3456
C5	2.1672	2.1672	1.5505	1.5142		1.5142	3.1876	3.1876	2.4096	2.3456	1.0710	2.3456
C6	2.1672	1.5505	2.1672	1.5142	1.5142		3.1876	2.4096	3.1876	2.3456	2.3456	1.0710
H7	1.0710	2.3456	2.3456	2.4096	3.1876	3.1876		2.8761	2.8761	3.0049	4.1595	4.1595
H8	2.3456	1.0710	2.3456	3.1876	3.1876	2.4096	2.8761		2.8761	4.1595	4.1595	3.0049
H9	2.3456	2.3456	1.0710	3.1876	2.4096	3.1876	2.8761	2.8761		4.1595	3.0049	4.1595
H10	2.4096	3.1876	3.1876	1.0710	2.3456	2.3456	3.0049	4.1595	4.1595		2.8761	2.8761
H11	3.1876	3.1876	2.4096	2.3456	1.0710	2.3456	4.1595	4.1595	3.0049	2.8761		2.8761
H12	3.1876	2.4096	3.1876	2.3456	2.3456	1.0710	4.1595	3.0049	4.1595	2.8761	2.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.478	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.478
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.766	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.478
C2	C3	C5	90.000	C2	C3	H9	129.478
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.766	C3	C1	C4	90.000
C3	C1	H7	129.478	C3	C2	C6	90.000
C3	C2	H8	129.478	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.766
C4	C1	H7	132.766	C4	C5	C6	60.000
C4	C5	H11	129.478	C4	C6	H12	129.478
C5	C3	H9	132.766	C5	C4	C6	60.000
C5	C4	H10	129.478	C5	C6	H12	129.478
C6	C2	H8	132.766	C6	C4	C5	60.000
C6	C4	H10	129.478	C6	C5	H11	129.478

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)