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	hartrees
Energy at 0K	-231.869796
Energy at 298.15K
HF Energy	-231.567934
Nuclear repulsion energy	220.088600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3231	3231	0.00
2	A₁'	1312	1312	0.00
3	A₁'	1128	1128	0.00
4	A₁'	953	953	0.00
5	A₁"	985	985	0.00
6	A₁"	649	649	0.00
7	A₂'	998	998	0.00
8	A₂"	3222	3222	64.92
9	A₂"	1354	1354	0.02
10	A₂"	976	976	3.00
11	E'	3216	3216	35.64
11	E'	3216	3216	35.64
12	E'	1270	1270	11.85
12	E'	1270	1270	11.85
13	E'	937	937	0.39
13	E'	937	937	0.39
14	E'	850	850	0.29
14	E'	850	850	0.29
15	E'	822	822	57.33
15	E'	822	822	57.33
16	E"	3203	3203	0.00
16	E"	3203	3203	0.00
17	E"	1177	1177	0.00
17	E"	1177	1177	0.00
18	E"	1015	1015	0.00
18	E"	1015	1015	0.00
19	E"	773	773	0.00
19	E"	773	773	0.00
20	E"	681	681	0.00
20	E"	681	681	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.440	0.778
C3	0.761	-0.440	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.440	-0.778
C6	-0.761	-0.440	-0.778
H7	0.000	1.673	1.514
H8	-1.449	-0.836	1.514
H9	1.449	-0.836	1.514
H10	0.000	1.673	-1.514
H11	1.449	-0.836	-1.514
H12	-1.449	-0.836	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5229	1.5229	1.5568	2.1778	2.1778	1.0821	2.3628	2.3628	2.4259	3.2089	3.2089
C2	1.5229		1.5229	2.1778	2.1778	1.5568	2.3628	1.0821	2.3628	3.2089	3.2089	2.4259
C3	1.5229	1.5229		2.1778	1.5568	2.1778	2.3628	2.3628	1.0821	3.2089	2.4259	3.2089
C4	1.5568	2.1778	2.1778		1.5229	1.5229	2.4259	3.2089	3.2089	1.0821	2.3628	2.3628
C5	2.1778	2.1778	1.5568	1.5229		1.5229	3.2089	3.2089	2.4259	2.3628	1.0821	2.3628
C6	2.1778	1.5568	2.1778	1.5229	1.5229		3.2089	2.4259	3.2089	2.3628	2.3628	1.0821
H7	1.0821	2.3628	2.3628	2.4259	3.2089	3.2089		2.8972	2.8972	3.0282	4.1909	4.1909
H8	2.3628	1.0821	2.3628	3.2089	3.2089	2.4259	2.8972		2.8972	4.1909	4.1909	3.0282
H9	2.3628	2.3628	1.0821	3.2089	2.4259	3.2089	2.8972	2.8972		4.1909	3.0282	4.1909
H10	2.4259	3.2089	3.2089	1.0821	2.3628	2.3628	3.0282	4.1909	4.1909		2.8972	2.8972
H11	3.2089	3.2089	2.4259	2.3628	1.0821	2.3628	4.1909	4.1909	3.0282	2.8972		2.8972
H12	3.2089	2.4259	3.2089	2.3628	2.3628	1.0821	4.1909	3.0282	4.1909	2.8972	2.8972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.425	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.425
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.835	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.425
C2	C3	C5	90.000	C2	C3	H9	129.425
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.835	C3	C1	C4	90.000
C3	C1	H7	129.425	C3	C2	C6	90.000
C3	C2	H8	129.425	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.835
C4	C1	H7	132.835	C4	C5	C6	60.000
C4	C5	H11	129.425	C4	C6	H12	129.425
C5	C3	H9	132.835	C5	C4	C6	60.000
C5	C4	H10	129.425	C5	C6	H12	129.425
C6	C2	H8	132.835	C6	C4	C5	60.000
C6	C4	H10	129.425	C6	C5	H11	129.425

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)