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	hartrees
Energy at 0K	-231.673079
Energy at 298.15K	-231.679624
HF Energy	-230.578343
Nuclear repulsion energy	221.327202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3258	3100	0.03
2	A₁'	1310	1247	0.00
3	A₁'	1136	1081	0.00
4	A₁'	961	915	0.00
5	A₁"	951	905	0.00
6	A₁"	628	597	0.00
7	A₂'	969	922	0.00
8	A₂"	3247	3089	25.14
9	A₂"	1342	1277	0.60
10	A₂"	978	930	3.52
11	E'	3240	3082	11.70
11	E'	3236	3079	11.71
12	E'	1253	1193	13.38
12	E'	1253	1192	13.26
13	E'	917	873	4.83
13	E'	914	870	4.99
14	E'	857	815	0.55
14	E'	857	815	0.81
15	E'	814	774	51.49
15	E'	812	773	52.06
16	E"	3226	3069	0.00
16	E"	3218	3062	0.09
17	E"	1151	1095	0.00
17	E"	1148	1092	0.00
18	E"	994	945	0.00
18	E"	991	943	0.00
19	E"	766	729	0.00
19	E"	762	725	0.00
20	E"	644	613	0.00
20	E"	641	609	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.773
C2	-0.758	-0.438	0.773
C3	0.758	-0.438	0.773
C4	0.000	0.875	-0.773
C5	0.758	-0.438	-0.773
C6	-0.758	-0.438	-0.773
H7	0.000	1.662	1.506
H8	-1.439	-0.831	1.506
H9	1.439	-0.831	1.506
H10	0.000	1.662	-1.506
H11	1.439	-0.831	-1.506
H12	-1.439	-0.831	-1.506

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5156	1.5156	1.5464	2.1653	2.1653	1.0756	2.3494	2.3494	2.4117	3.1904	3.1904
C2	1.5156		1.5156	2.1653	2.1653	1.5464	2.3494	1.0756	2.3494	3.1904	3.1904	2.4117
C3	1.5156	1.5156		2.1653	1.5464	2.1653	2.3494	2.3494	1.0756	3.1904	2.4117	3.1904
C4	1.5464	2.1653	2.1653		1.5156	1.5156	2.4117	3.1904	3.1904	1.0756	2.3494	2.3494
C5	2.1653	2.1653	1.5464	1.5156		1.5156	3.1904	3.1904	2.4117	2.3494	1.0756	2.3494
C6	2.1653	1.5464	2.1653	1.5156	1.5156		3.1904	2.4117	3.1904	2.3494	2.3494	1.0756
H7	1.0756	2.3494	2.3494	2.4117	3.1904	3.1904		2.8786	2.8786	3.0130	4.1670	4.1670
H8	2.3494	1.0756	2.3494	3.1904	3.1904	2.4117	2.8786		2.8786	4.1670	4.1670	3.0130
H9	2.3494	2.3494	1.0756	3.1904	2.4117	3.1904	2.8786	2.8786		4.1670	3.0130	4.1670
H10	2.4117	3.1904	3.1904	1.0756	2.3494	2.3494	3.0130	4.1670	4.1670		2.8786	2.8786
H11	3.1904	3.1904	2.4117	2.3494	1.0756	2.3494	4.1670	4.1670	3.0130	2.8786		2.8786
H12	3.1904	2.4117	3.1904	2.3494	2.3494	1.0756	4.1670	3.0130	4.1670	2.8786	2.8786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.316	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.316
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.978	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.316
C2	C3	C5	90.000	C2	C3	H9	129.316
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.978	C3	C1	C4	90.000
C3	C1	H7	129.316	C3	C2	C6	90.000
C3	C2	H8	129.316	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.978
C4	C1	H7	132.978	C4	C5	C6	60.000
C4	C5	H11	129.316	C4	C6	H12	129.316
C5	C3	H9	132.978	C5	C4	C6	60.000
C5	C4	H10	129.316	C5	C6	H12	129.316
C6	C2	H8	132.978	C6	C4	C5	60.000
C6	C4	H10	129.316	C6	C5	H11	129.316

All results from a given calculation for C₆H₆ (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)