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	hartrees
Energy at 0K	-229.765245
Energy at 298.15K	-229.771910
HF Energy	-229.196131
Nuclear repulsion energy	215.601924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3295	3295	0.00
2	A₁'	1250	1250	0.00
3	A₁'	1096	1096	0.00
4	A₁'	946	946	0.00
5	A₁"	1053	1053	0.00
6	A₁"	646	646	0.00
7	A₂'	1089	1089	0.00
8	A₂"	3277	3277	32.32
9	A₂"	1303	1303	0.12
10	A₂"	937	937	3.00
11	E'	3270	3270	13.38
11	E'	3270	3270	13.38
12	E'	1271	1271	16.79
12	E'	1271	1271	16.79
13	E'	995	995	6.64
13	E'	995	995	6.64
14	E'	827	827	5.33
14	E'	827	827	5.33
15	E'	812	812	41.67
15	E'	812	812	41.67
16	E"	3258	3258	0.00
16	E"	3258	3258	0.00
17	E"	1194	1194	0.00
17	E"	1194	1194	0.00
18	E"	1063	1063	0.00
18	E"	1063	1063	0.00
19	E"	770	770	0.00
19	E"	770	770	0.00
20	E"	713	713	0.00
20	E"	713	713	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.903	0.795
C2	-0.782	-0.451	0.795
C3	0.782	-0.451	0.795
C4	0.000	0.903	-0.795
C5	0.782	-0.451	-0.795
C6	-0.782	-0.451	-0.795
H7	0.000	1.709	1.512
H8	-1.480	-0.855	1.512
H9	1.480	-0.855	1.512
H10	0.000	1.709	-1.512
H11	1.480	-0.855	-1.512
H12	-1.480	-0.855	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5636	1.5636	1.5908	2.2306	2.2306	1.0789	2.4069	2.4069	2.4442	3.2563	3.2563
C2	1.5636		1.5636	2.2306	2.2306	1.5908	2.4069	1.0789	2.4069	3.2563	3.2563	2.4442
C3	1.5636	1.5636		2.2306	1.5908	2.2306	2.4069	2.4069	1.0789	3.2563	2.4442	3.2563
C4	1.5908	2.2306	2.2306		1.5636	1.5636	2.4442	3.2563	3.2563	1.0789	2.4069	2.4069
C5	2.2306	2.2306	1.5908	1.5636		1.5636	3.2563	3.2563	2.4442	2.4069	1.0789	2.4069
C6	2.2306	1.5908	2.2306	1.5636	1.5636		3.2563	2.4442	3.2563	2.4069	2.4069	1.0789
H7	1.0789	2.4069	2.4069	2.4442	3.2563	3.2563		2.9608	2.9608	3.0236	4.2318	4.2318
H8	2.4069	1.0789	2.4069	3.2563	3.2563	2.4442	2.9608		2.9608	4.2318	4.2318	3.0236
H9	2.4069	2.4069	1.0789	3.2563	2.4442	3.2563	2.9608	2.9608		4.2318	3.0236	4.2318
H10	2.4442	3.2563	3.2563	1.0789	2.4069	2.4069	3.0236	4.2318	4.2318		2.9608	2.9608
H11	3.2563	3.2563	2.4442	2.4069	1.0789	2.4069	4.2318	4.2318	3.0236	2.9608		2.9608
H12	3.2563	2.4442	3.2563	2.4069	2.4069	1.0789	4.2318	3.0236	4.2318	2.9608	2.9608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.355	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.355
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.609	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.355
C2	C3	C5	90.000	C2	C3	H9	130.355
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.609	C3	C1	C4	90.000
C3	C1	H7	130.355	C3	C2	C6	90.000
C3	C2	H8	130.355	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.609
C4	C1	H7	131.609	C4	C5	C6	60.000
C4	C5	H11	130.355	C4	C6	H12	130.355
C5	C3	H9	131.609	C5	C4	C6	60.000
C5	C4	H10	130.355	C5	C6	H12	130.355
C6	C2	H8	131.609	C6	C4	C5	60.000
C6	C4	H10	130.355	C6	C5	H11	130.355

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)