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	hartrees
Energy at 0K	-231.831766
Energy at 298.15K
HF Energy	-231.551135
Nuclear repulsion energy	219.193917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3238	3116	0.00
2	A₁'	1301	1252	0.00
3	A₁'	1119	1077	0.00
4	A₁'	945	910	0.00
5	A₁"	961	925	0.00
6	A₁"	622	598	0.00
7	A₂'	980	943	0.00
8	A₂"	3231	3109	45.03
9	A₂"	1340	1290	0.93
10	A₂"	968	932	3.32
11	E'	3225	3103	24.83
11	E'	3225	3103	24.83
12	E'	1257	1209	11.48
12	E'	1257	1209	11.48
13	E'	921	886	1.92
13	E'	921	886	1.92
14	E'	841	809	0.21
14	E'	841	809	0.21
15	E'	806	776	52.80
15	E'	806	776	52.80
16	E"	3212	3091	0.00
16	E"	3212	3091	0.00
17	E"	1167	1123	0.00
17	E"	1167	1123	0.00
18	E"	1003	965	0.00
18	E"	1003	965	0.00
19	E"	755	727	0.00
19	E"	755	727	0.00
20	E"	671	645	0.00
20	E"	671	645	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.883	0.781
C2	-0.765	-0.442	0.781
C3	0.765	-0.442	0.781
C4	0.000	0.883	-0.781
C5	0.765	-0.442	-0.781
C6	-0.765	-0.442	-0.781
H7	0.000	1.681	1.520
H8	-1.455	-0.840	1.520
H9	1.455	-0.840	1.520
H10	0.000	1.681	-1.520
H11	1.455	-0.840	-1.520
H12	-1.455	-0.840	-1.520

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5296	1.5296	1.5617	2.1860	2.1860	1.0876	2.3738	2.3738	2.4354	3.2224	3.2224
C2	1.5296		1.5296	2.1860	2.1860	1.5617	2.3738	1.0876	2.3738	3.2224	3.2224	2.4354
C3	1.5296	1.5296		2.1860	1.5617	2.1860	2.3738	2.3738	1.0876	3.2224	2.4354	3.2224
C4	1.5617	2.1860	2.1860		1.5296	1.5296	2.4354	3.2224	3.2224	1.0876	2.3738	2.3738
C5	2.1860	2.1860	1.5617	1.5296		1.5296	3.2224	3.2224	2.4354	2.3738	1.0876	2.3738
C6	2.1860	1.5617	2.1860	1.5296	1.5296		3.2224	2.4354	3.2224	2.3738	2.3738	1.0876
H7	1.0876	2.3738	2.3738	2.4354	3.2224	3.2224		2.9109	2.9109	3.0406	4.2093	4.2093
H8	2.3738	1.0876	2.3738	3.2224	3.2224	2.4354	2.9109		2.9109	4.2093	4.2093	3.0406
H9	2.3738	2.3738	1.0876	3.2224	2.4354	3.2224	2.9109	2.9109		4.2093	3.0406	4.2093
H10	2.4354	3.2224	3.2224	1.0876	2.3738	2.3738	3.0406	4.2093	4.2093		2.9109	2.9109
H11	3.2224	3.2224	2.4354	2.3738	1.0876	2.3738	4.2093	4.2093	3.0406	2.9109		2.9109
H12	3.2224	2.4354	3.2224	2.3738	2.3738	1.0876	4.2093	3.0406	4.2093	2.9109	2.9109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.423	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.423
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.837	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.423
C2	C3	C5	90.000	C2	C3	H9	129.423
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.837	C3	C1	C4	90.000
C3	C1	H7	129.423	C3	C2	C6	90.000
C3	C2	H8	129.423	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.837
C4	C1	H7	132.837	C4	C5	C6	60.000
C4	C5	H11	129.423	C4	C6	H12	129.423
C5	C3	H9	132.837	C5	C4	C6	60.000
C5	C4	H10	129.423	C5	C6	H12	129.423
C6	C2	H8	132.837	C6	C4	C5	60.000
C6	C4	H10	129.423	C6	C5	H11	129.423

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)