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	hartrees
Energy at 0K	-229.772442
Energy at 298.15K	-229.779032
HF Energy	-229.194785
Nuclear repulsion energy	215.019880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3255	3155	0.00
2	A₁'	1228	1190	0.00
3	A₁'	1080	1047	0.00
4	A₁'	931	903	0.00
5	A₁"	1044	1012	0.00
6	A₁"	639	619	0.00
7	A₂'	1076	1043	0.00
8	A₂"	3237	3138	33.79
9	A₂"	1281	1242	0.03
10	A₂"	921	892	3.09
11	E'	3230	3131	14.40
11	E'	3230	3131	14.40
12	E'	1251	1212	14.95
12	E'	1251	1212	14.95
13	E'	979	949	6.94
13	E'	979	949	6.94
14	E'	810	785	0.33
14	E'	810	785	0.33
15	E'	799	775	43.79
15	E'	799	775	43.79
16	E"	3219	3120	0.00
16	E"	3219	3120	0.00
17	E"	1176	1139	0.00
17	E"	1176	1139	0.00
18	E"	1048	1016	0.00
18	E"	1048	1016	0.00
19	E"	762	738	0.00
19	E"	762	738	0.00
20	E"	699	677	0.00
20	E"	699	677	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.906	0.797
C2	-0.784	-0.453	0.797
C3	0.784	-0.453	0.797
C4	0.000	0.906	-0.797
C5	0.784	-0.453	-0.797
C6	-0.784	-0.453	-0.797
H7	0.000	1.715	1.515
H8	-1.485	-0.857	1.515
H9	1.485	-0.857	1.515
H10	0.000	1.715	-1.515
H11	1.485	-0.857	-1.515
H12	-1.485	-0.857	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5685	1.5685	1.5941	2.2363	2.2363	1.0817	2.4143	2.4143	2.4493	3.2647	3.2647
C2	1.5685		1.5685	2.2363	2.2363	1.5941	2.4143	1.0817	2.4143	3.2647	3.2647	2.4493
C3	1.5685	1.5685		2.2363	1.5941	2.2363	2.4143	2.4143	1.0817	3.2647	2.4493	3.2647
C4	1.5941	2.2363	2.2363		1.5685	1.5685	2.4493	3.2647	3.2647	1.0817	2.4143	2.4143
C5	2.2363	2.2363	1.5941	1.5685		1.5685	3.2647	3.2647	2.4493	2.4143	1.0817	2.4143
C6	2.2363	1.5941	2.2363	1.5685	1.5685		3.2647	2.4493	3.2647	2.4143	2.4143	1.0817
H7	1.0817	2.4143	2.4143	2.4493	3.2647	3.2647		2.9703	2.9703	3.0294	4.2426	4.2426
H8	2.4143	1.0817	2.4143	3.2647	3.2647	2.4493	2.9703		2.9703	4.2426	4.2426	3.0294
H9	2.4143	2.4143	1.0817	3.2647	2.4493	3.2647	2.9703	2.9703		4.2426	3.0294	4.2426
H10	2.4493	3.2647	3.2647	1.0817	2.4143	2.4143	3.0294	4.2426	4.2426		2.9703	2.9703
H11	3.2647	3.2647	2.4493	2.4143	1.0817	2.4143	4.2426	4.2426	3.0294	2.9703		2.9703
H12	3.2647	2.4493	3.2647	2.4143	2.4143	1.0817	4.2426	3.0294	4.2426	2.9703	2.9703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.388	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.388
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.565	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.388
C2	C3	C5	90.000	C2	C3	H9	130.388
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.565	C3	C1	C4	90.000
C3	C1	H7	130.388	C3	C2	C6	90.000
C3	C2	H8	130.388	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.565
C4	C1	H7	131.565	C4	C5	C6	60.000
C4	C5	H11	130.388	C4	C6	H12	130.388
C5	C3	H9	131.565	C5	C4	C6	60.000
C5	C4	H10	130.388	C5	C6	H12	130.388
C6	C2	H8	131.565	C6	C4	C5	60.000
C6	C4	H10	130.388	C6	C5	H11	130.388

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)