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	hartrees
Energy at 0K	-229.730982
Energy at 298.15K	-229.737565
HF Energy	-229.195983
Nuclear repulsion energy	215.563509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3300	3129	0.00
2	A₁'	1238	1174	0.00
3	A₁'	1092	1035	0.00
4	A₁'	946	897	0.00
5	A₁"	1040	986	0.00
6	A₁"	642	609	0.00
7	A₂'	1085	1029	0.00
8	A₂"	3283	3112	32.09
9	A₂"	1289	1222	0.15
10	A₂"	930	882	2.94
11	E'	3276	3105	12.88
11	E'	3276	3105	12.88
12	E'	1265	1200	17.31
12	E'	1265	1200	17.31
13	E'	984	933	9.15
13	E'	984	933	9.15
14	E'	813	771	0.00
14	E'	813	771	0.00
15	E'	804	762	44.53
15	E'	804	762	44.53
16	E"	3263	3094	0.00
16	E"	3263	3094	0.00
17	E"	1195	1133	0.00
17	E"	1195	1133	0.00
18	E"	1046	992	0.00
18	E"	1046	992	0.00
19	E"	747	708	0.00
19	E"	747	708	0.00
20	E"	696	659	0.00
20	E"	696	659	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.904	0.794
C2	-0.783	-0.452	0.794
C3	0.783	-0.452	0.794
C4	0.000	0.904	-0.794
C5	0.783	-0.452	-0.794
C6	-0.783	-0.452	-0.794
H7	0.000	1.709	1.512
H8	-1.480	-0.854	1.512
H9	1.480	-0.854	1.512
H10	0.000	1.709	-1.512
H11	1.480	-0.854	-1.512
H12	-1.480	-0.854	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5655	1.5655	1.5888	2.2305	2.2305	1.0787	2.4078	2.4078	2.4431	3.2562	3.2562
C2	1.5655		1.5655	2.2305	2.2305	1.5888	2.4078	1.0787	2.4078	3.2562	3.2562	2.4431
C3	1.5655	1.5655		2.2305	1.5888	2.2305	2.4078	2.4078	1.0787	3.2562	2.4431	3.2562
C4	1.5888	2.2305	2.2305		1.5655	1.5655	2.4431	3.2562	3.2562	1.0787	2.4078	2.4078
C5	2.2305	2.2305	1.5888	1.5655		1.5655	3.2562	3.2562	2.4431	2.4078	1.0787	2.4078
C6	2.2305	1.5888	2.2305	1.5655	1.5655		3.2562	2.4431	3.2562	2.4078	2.4078	1.0787
H7	1.0787	2.4078	2.4078	2.4431	3.2562	3.2562		2.9600	2.9600	3.0245	4.2319	4.2319
H8	2.4078	1.0787	2.4078	3.2562	3.2562	2.4431	2.9600		2.9600	4.2319	4.2319	3.0245
H9	2.4078	2.4078	1.0787	3.2562	2.4431	3.2562	2.9600	2.9600		4.2319	3.0245	4.2319
H10	2.4431	3.2562	3.2562	1.0787	2.4078	2.4078	3.0245	4.2319	4.2319		2.9600	2.9600
H11	3.2562	3.2562	2.4431	2.4078	1.0787	2.4078	4.2319	4.2319	3.0245	2.9600		2.9600
H12	3.2562	2.4431	3.2562	2.4078	2.4078	1.0787	4.2319	3.0245	4.2319	2.9600	2.9600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.270	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.270
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.721	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.271
C2	C3	C5	90.000	C2	C3	H9	130.271
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.721	C3	C1	C4	90.000
C3	C1	H7	130.271	C3	C2	C6	90.000
C3	C2	H8	130.271	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.721
C4	C1	H7	131.721	C4	C5	C6	60.000
C4	C5	H11	130.270	C4	C6	H12	130.270
C5	C3	H9	131.721	C5	C4	C6	60.000
C5	C4	H10	130.271	C5	C6	H12	130.271
C6	C2	H8	131.721	C6	C4	C5	60.000
C6	C4	H10	130.271	C6	C5	H11	130.271

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)