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	hartrees
Energy at 0K	-231.311357
Energy at 298.15K	-231.318056
HF Energy	-230.501797
Nuclear repulsion energy	220.051716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3248	3093	0.00
2	A₁'	1342	1278	0.00
3	A₁'	1145	1090	0.00
4	A₁'	969	923	0.00
5	A₁"	1001	953	0.00
6	A₁"	662	630	0.00
7	A₂'	1029	980	0.00
8	A₂"	3239	3085	43.07
9	A₂"	1388	1322	0.10
10	A₂"	989	942	2.07
11	E'	3233	3079	23.56
11	E'	3233	3079	23.56
12	E'	1300	1238	9.52
12	E'	1300	1238	9.52
13	E'	977	931	0.01
13	E'	977	931	0.01
14	E'	871	830	0.00
14	E'	871	830	0.00
15	E'	846	806	49.12
15	E'	846	806	49.12
16	E"	3222	3068	0.00
16	E"	3222	3068	0.00
17	E"	1194	1137	0.00
17	E"	1194	1137	0.00
18	E"	1046	996	0.00
18	E"	1046	996	0.00
19	E"	794	756	0.00
19	E"	794	756	0.00
20	E"	702	669	0.00
20	E"	702	669	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.679	1.513
H8	-1.454	-0.839	1.513
H9	1.454	-0.839	1.513
H10	0.000	1.679	-1.513
H11	1.454	-0.839	-1.513
H12	-1.454	-0.839	-1.513

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5220	1.5220	1.5561	2.1767	2.1767	1.0865	2.3677	2.3677	2.4268	3.2117	3.2117
C2	1.5220		1.5220	2.1767	2.1767	1.5561	2.3677	1.0865	2.3677	3.2117	3.2117	2.4268
C3	1.5220	1.5220		2.1767	1.5561	2.1767	2.3677	2.3677	1.0865	3.2117	2.4268	3.2117
C4	1.5561	2.1767	2.1767		1.5220	1.5220	2.4268	3.2117	3.2117	1.0865	2.3677	2.3677
C5	2.1767	2.1767	1.5561	1.5220		1.5220	3.2117	3.2117	2.4268	2.3677	1.0865	2.3677
C6	2.1767	1.5561	2.1767	1.5220	1.5220		3.2117	2.4268	3.2117	2.3677	2.3677	1.0865
H7	1.0865	2.3677	2.3677	2.4268	3.2117	3.2117		2.9079	2.9079	3.0261	4.1968	4.1968
H8	2.3677	1.0865	2.3677	3.2117	3.2117	2.4268	2.9079		2.9079	4.1968	4.1968	3.0261
H9	2.3677	2.3677	1.0865	3.2117	2.4268	3.2117	2.9079	2.9079		4.1968	3.0261	4.1968
H10	2.4268	3.2117	3.2117	1.0865	2.3677	2.3677	3.0261	4.1968	4.1968		2.9079	2.9079
H11	3.2117	3.2117	2.4268	2.3677	1.0865	2.3677	4.1968	4.1968	3.0261	2.9079		2.9079
H12	3.2117	2.4268	3.2117	2.3677	2.3677	1.0865	4.1968	3.0261	4.1968	2.9079	2.9079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.628	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.628
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.569	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.628
C2	C3	C5	90.000	C2	C3	H9	129.628
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.569	C3	C1	C4	90.000
C3	C1	H7	129.628	C3	C2	C6	90.000
C3	C2	H8	129.628	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.569
C4	C1	H7	132.569	C4	C5	C6	60.000
C4	C5	H11	129.628	C4	C6	H12	129.628
C5	C3	H9	132.569	C5	C4	C6	60.000
C5	C4	H10	129.628	C5	C6	H12	129.628
C6	C2	H8	132.569	C6	C4	C5	60.000
C6	C4	H10	129.628	C6	C5	H11	129.628

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)