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	hartrees
Energy at 0K	-231.329896
Energy at 298.15K	-231.336540
HF Energy	-230.518232
Nuclear repulsion energy	220.466182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3299	3103	0.00
2	A₁'	1331	1252	0.00
3	A₁'	1146	1078	0.00
4	A₁'	975	917	0.00
5	A₁"	985	926	0.00
6	A₁"	649	610	0.00
7	A₂'	1024	963	0.00
8	A₂"	3291	3095	36.71
9	A₂"	1371	1289	0.41
10	A₂"	994	935	2.93
11	E'	3285	3089	19.19
11	E'	3285	3089	19.19
12	E'	1293	1216	14.63
12	E'	1293	1216	14.63
13	E'	950	893	0.29
13	E'	950	893	0.29
14	E'	869	817	0.12
14	E'	869	817	0.12
15	E'	844	794	66.63
15	E'	844	794	66.63
16	E"	3272	3078	0.00
16	E"	3272	3078	0.00
17	E"	1202	1130	0.00
17	E"	1202	1130	0.00
18	E"	1020	959	0.00
18	E"	1020	959	0.00
19	E"	768	723	0.00
19	E"	768	723	0.00
20	E"	666	627	0.00
20	E"	666	627	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.776
C2	-0.761	-0.439	0.776
C3	0.761	-0.439	0.776
C4	0.000	0.879	-0.776
C5	0.761	-0.439	-0.776
C6	-0.761	-0.439	-0.776
H7	0.000	1.670	1.511
H8	-1.446	-0.835	1.511
H9	1.446	-0.835	1.511
H10	0.000	1.670	-1.511
H11	1.446	-0.835	-1.511
H12	-1.446	-0.835	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5218	1.5218	1.5516	2.1733	2.1733	1.0802	2.3598	2.3598	2.4199	3.2028	3.2028
C2	1.5218		1.5218	2.1733	2.1733	1.5516	2.3598	1.0802	2.3598	3.2028	3.2028	2.4199
C3	1.5218	1.5218		2.1733	1.5516	2.1733	2.3598	2.3598	1.0802	3.2028	2.4199	3.2028
C4	1.5516	2.1733	2.1733		1.5218	1.5218	2.4199	3.2028	3.2028	1.0802	2.3598	2.3598
C5	2.1733	2.1733	1.5516	1.5218		1.5218	3.2028	3.2028	2.4199	2.3598	1.0802	2.3598
C6	2.1733	1.5516	2.1733	1.5218	1.5218		3.2028	2.4199	3.2028	2.3598	2.3598	1.0802
H7	1.0802	2.3598	2.3598	2.4199	3.2028	3.2028		2.8924	2.8924	3.0222	4.1833	4.1833
H8	2.3598	1.0802	2.3598	3.2028	3.2028	2.4199	2.8924		2.8924	4.1833	4.1833	3.0222
H9	2.3598	2.3598	1.0802	3.2028	2.4199	3.2028	2.8924	2.8924		4.1833	3.0222	4.1833
H10	2.4199	3.2028	3.2028	1.0802	2.3598	2.3598	3.0222	4.1833	4.1833		2.8924	2.8924
H11	3.2028	3.2028	2.4199	2.3598	1.0802	2.3598	4.1833	4.1833	3.0222	2.8924		2.8924
H12	3.2028	2.4199	3.2028	2.3598	2.3598	1.0802	4.1833	3.0222	4.1833	2.8924	2.8924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.376	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.376
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.900	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.376
C2	C3	C5	90.000	C2	C3	H9	129.376
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.900	C3	C1	C4	90.000
C3	C1	H7	129.376	C3	C2	C6	90.000
C3	C2	H8	129.376	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.900
C4	C1	H7	132.900	C4	C5	C6	60.000
C4	C5	H11	129.376	C4	C6	H12	129.376
C5	C3	H9	132.900	C5	C4	C6	60.000
C5	C4	H10	129.376	C5	C6	H12	129.376
C6	C2	H8	132.900	C6	C4	C5	60.000
C6	C4	H10	129.376	C6	C5	H11	129.376

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)