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	hartrees
Energy at 0K	-230.415012
Energy at 298.15K	-230.421671
HF Energy	-230.235171
Nuclear repulsion energy	216.790263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3300	3142	0.00
2	A₁'	1246	1186	0.00
3	A₁'	1105	1052	0.00
4	A₁'	951	905	0.00
5	A₁"	1058	1007	0.00
6	A₁"	645	614	0.00
7	A₂'	1068	1017	0.00
8	A₂"	3284	3126	35.37
9	A₂"	1294	1232	0.14
10	A₂"	955	909	3.40
11	E'	3276	3118	14.66
11	E'	3276	3118	14.66
12	E'	1260	1199	16.54
12	E'	1260	1199	16.54
13	E'	964	918	6.16
13	E'	964	918	6.16
14	E'	829	789	0.56
14	E'	829	789	0.56
15	E'	815	776	51.45
15	E'	815	776	51.45
16	E"	3264	3108	0.00
16	E"	3264	3108	0.00
17	E"	1191	1133	0.00
17	E"	1191	1133	0.00
18	E"	1042	992	0.00
18	E"	1042	992	0.00
19	E"	775	738	0.00
19	E"	775	738	0.00
20	E"	719	684	0.00
20	E"	719	684	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.897	0.791
C2	-0.777	-0.449	0.791
C3	0.777	-0.449	0.791
C4	0.000	0.897	-0.791
C5	0.777	-0.449	-0.791
C6	-0.777	-0.449	-0.791
H7	0.000	1.699	1.508
H8	-1.472	-0.850	1.508
H9	1.472	-0.850	1.508
H10	0.000	1.699	-1.508
H11	1.472	-0.850	-1.508
H12	-1.472	-0.850	-1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5542	1.5542	1.5814	2.2173	2.2173	1.0761	2.3943	2.3943	2.4348	3.2408	3.2408
C2	1.5542		1.5542	2.2173	2.2173	1.5814	2.3943	1.0761	2.3943	3.2408	3.2408	2.4348
C3	1.5542	1.5542		2.2173	1.5814	2.2173	2.3943	2.3943	1.0761	3.2408	2.4348	3.2408
C4	1.5814	2.2173	2.2173		1.5542	1.5542	2.4348	3.2408	3.2408	1.0761	2.3943	2.3943
C5	2.2173	2.2173	1.5814	1.5542		1.5542	3.2408	3.2408	2.4348	2.3943	1.0761	2.3943
C6	2.2173	1.5814	2.2173	1.5542	1.5542		3.2408	2.4348	3.2408	2.3943	2.3943	1.0761
H7	1.0761	2.3943	2.3943	2.4348	3.2408	3.2408		2.9433	2.9433	3.0164	4.2145	4.2145
H8	2.3943	1.0761	2.3943	3.2408	3.2408	2.4348	2.9433		2.9433	4.2145	4.2145	3.0164
H9	2.3943	2.3943	1.0761	3.2408	2.4348	3.2408	2.9433	2.9433		4.2145	3.0164	4.2145
H10	2.4348	3.2408	3.2408	1.0761	2.3943	2.3943	3.0164	4.2145	4.2145		2.9433	2.9433
H11	3.2408	3.2408	2.4348	2.3943	1.0761	2.3943	4.2145	4.2145	3.0164	2.9433		2.9433
H12	3.2408	2.4348	3.2408	2.3943	2.3943	1.0761	4.2145	3.0164	4.2145	2.9433	2.9433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.199	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.199
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.816	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.199
C2	C3	C5	90.000	C2	C3	H9	130.199
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.816	C3	C1	C4	90.000
C3	C1	H7	130.199	C3	C2	C6	90.000
C3	C2	H8	130.199	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.816
C4	C1	H7	131.816	C4	C5	C6	60.000
C4	C5	H11	130.199	C4	C6	H12	130.199
C5	C3	H9	131.816	C5	C4	C6	60.000
C5	C4	H10	130.199	C5	C6	H12	130.199
C6	C2	H8	131.816	C6	C4	C5	60.000
C6	C4	H10	130.199	C6	C5	H11	130.199

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)