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	hartrees
Energy at 0K	-36.945884
Energy at 298.15K	-36.952426
HF Energy	-36.221835
Nuclear repulsion energy	109.771951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3236	3072	0.00
2	A₁'	1327	1260	0.00
3	A₁'	1137	1079	0.00
4	A₁'	957	909	0.00
5	A₁"	981	931	0.00
6	A₁"	632	600	0.00
7	A₂'	991	940	0.00
8	A₂"	3224	3061	38.70
9	A₂"	1357	1288	0.76
10	A₂"	973	924	4.37
11	E'	3220	3057	19.21
11	E'	3220	3057	19.21
12	E'	1275	1211	11.64
12	E'	1275	1211	11.64
13	E'	940	893	0.23
13	E'	940	893	0.23
14	E'	859	815	1.76
14	E'	859	815	1.76
15	E'	829	787	73.81
15	E'	829	787	73.81
16	E"	3201	3039	0.00
16	E"	3201	3039	0.00
17	E"	1162	1103	0.00
17	E"	1162	1103	0.00
18	E"	1006	955	0.00
18	E"	1006	955	0.00
19	E"	766	727	0.00
19	E"	766	727	0.00
20	E"	660	626	0.00
20	E"	660	626	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.784
C2	-0.772	-0.446	0.784
C3	0.772	-0.446	0.784
C4	0.000	0.891	-0.784
C5	0.772	-0.446	-0.784
C6	-0.772	-0.446	-0.784
H7	0.000	1.694	1.529
H8	-1.467	-0.847	1.529
H9	1.467	-0.847	1.529
H10	0.000	1.694	-1.529
H11	1.467	-0.847	-1.529
H12	-1.467	-0.847	-1.529

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5438	1.5438	1.5678	2.2003	2.2003	1.0952	2.3934	2.3934	2.4485	3.2440	3.2440
C2	1.5438		1.5438	2.2003	2.2003	1.5678	2.3934	1.0952	2.3934	3.2440	3.2440	2.4485
C3	1.5438	1.5438		2.2003	1.5678	2.2003	2.3934	2.3934	1.0952	3.2440	2.4485	3.2440
C4	1.5678	2.2003	2.2003		1.5438	1.5438	2.4485	3.2440	3.2440	1.0952	2.3934	2.3934
C5	2.2003	2.2003	1.5678	1.5438		1.5438	3.2440	3.2440	2.4485	2.3934	1.0952	2.3934
C6	2.2003	1.5678	2.2003	1.5438	1.5438		3.2440	2.4485	3.2440	2.3934	2.3934	1.0952
H7	1.0952	2.3934	2.3934	2.4485	3.2440	3.2440		2.9334	2.9334	3.0589	4.2381	4.2381
H8	2.3934	1.0952	2.3934	3.2440	3.2440	2.4485	2.9334		2.9334	4.2381	4.2381	3.0589
H9	2.3934	2.3934	1.0952	3.2440	2.4485	3.2440	2.9334	2.9334		4.2381	3.0589	4.2381
H10	2.4485	3.2440	3.2440	1.0952	2.3934	2.3934	3.0589	4.2381	4.2381		2.9334	2.9334
H11	3.2440	3.2440	2.4485	2.3934	1.0952	2.3934	4.2381	4.2381	3.0589	2.9334		2.9334
H12	3.2440	2.4485	3.2440	2.3934	2.3934	1.0952	4.2381	3.0589	4.2381	2.9334	2.9334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.373	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.373
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.903	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.373
C2	C3	C5	90.000	C2	C3	H9	129.373
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.903	C3	C1	C4	90.000
C3	C1	H7	129.373	C3	C2	C6	90.000
C3	C2	H8	129.373	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.903
C4	C1	H7	132.903	C4	C5	C6	60.000
C4	C5	H11	129.373	C4	C6	H12	129.373
C5	C3	H9	132.903	C5	C4	C6	60.000
C5	C4	H10	129.373	C5	C6	H12	129.373
C6	C2	H8	132.903	C6	C4	C5	60.000
C6	C4	H10	129.373	C6	C5	H11	129.373

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)