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	hartrees
Energy at 0K	-231.605383
Energy at 298.15K	-231.600409
HF Energy	-230.500717
Nuclear repulsion energy	221.505341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3387	3387	0.00	339.44	0.01	0.02
2	A₁'	1425	1425	0.00	20.22	0.02	0.03
3	A₁'	1202	1202	0.00	37.86	0.00	0.01
4	A₁'	1017	1017	0.00	26.36	0.68	0.81
5	A₁"	1121	1121	0.00	0.00	0.00	0.00
6	A₁"	709	709	0.00	0.00	0.00	0.00
7	A₂'	1118	1118	0.00	0.00	0.00	0.00
8	A₂"	3376	3376	58.60	0.00	0.00	0.00
9	A₂"	1494	1494	0.33	0.00	0.00	0.00
10	A₂"	1055	1055	1.47	0.00	0.00	0.00
11	E'	3369	3369	35.37	48.63	0.75	0.86
11	E'	3369	3369	35.37	48.63	0.75	0.86
12	E'	1395	1395	6.73	4.13	0.75	0.86
12	E'	1395	1395	6.73	4.13	0.75	0.86
13	E'	1050	1050	0.77	3.77	0.75	0.86
13	E'	1050	1050	0.77	3.77	0.75	0.86
14	E'	919	919	0.08	6.12	0.75	0.86
14	E'	919	919	0.08	6.12	0.75	0.86
15	E'	892	892	53.55	11.58	0.75	0.86
15	E'	892	892	53.55	11.58	0.75	0.86
16	E"	3357	3357	0.00	160.81	0.75	0.86
16	E"	3357	3357	0.00	160.81	0.75	0.86
17	E"	1286	1286	0.00	0.04	0.75	0.86
17	E"	1286	1286	0.00	0.04	0.75	0.86
18	E"	1131	1131	0.00	7.83	0.75	0.86
18	E"	1131	1131	0.00	7.83	0.75	0.86
19	E"	867	867	0.00	3.32	0.75	0.86
19	E"	867	867	0.00	3.32	0.75	0.86
20	E"	773	773	0.00	0.12	0.75	0.86
20	E"	773	773	0.00	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.872	0.776
C2	-0.755	-0.436	0.776
C3	0.755	-0.436	0.776
C4	0.000	0.872	-0.776
C5	0.755	-0.436	-0.776
C6	-0.755	-0.436	-0.776
H7	0.000	1.664	1.504
H8	-1.441	-0.832	1.504
H9	1.441	-0.832	1.504
H10	0.000	1.664	-1.504
H11	1.441	-0.832	-1.504
H12	-1.441	-0.832	-1.504

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5099	1.5099	1.5512	2.1648	2.1648	1.0762	2.3476	2.3476	2.4131	3.1900	3.1900
C2	1.5099		1.5099	2.1648	2.1648	1.5512	2.3476	1.0762	2.3476	3.1900	3.1900	2.4131
C3	1.5099	1.5099		2.1648	1.5512	2.1648	2.3476	2.3476	1.0762	3.1900	2.4131	3.1900
C4	1.5512	2.1648	2.1648		1.5099	1.5099	2.4131	3.1900	3.1900	1.0762	2.3476	2.3476
C5	2.1648	2.1648	1.5512	1.5099		1.5099	3.1900	3.1900	2.4131	2.3476	1.0762	2.3476
C6	2.1648	1.5512	2.1648	1.5099	1.5099		3.1900	2.4131	3.1900	2.3476	2.3476	1.0762
H7	1.0762	2.3476	2.3476	2.4131	3.1900	3.1900		2.8828	2.8828	3.0072	4.1658	4.1658
H8	2.3476	1.0762	2.3476	3.1900	3.1900	2.4131	2.8828		2.8828	4.1658	4.1658	3.0072
H9	2.3476	2.3476	1.0762	3.1900	2.4131	3.1900	2.8828	2.8828		4.1658	3.0072	4.1658
H10	2.4131	3.1900	3.1900	1.0762	2.3476	2.3476	3.0072	4.1658	4.1658		2.8828	2.8828
H11	3.1900	3.1900	2.4131	2.3476	1.0762	2.3476	4.1658	4.1658	3.0072	2.8828		2.8828
H12	3.1900	2.4131	3.1900	2.3476	2.3476	1.0762	4.1658	3.0072	4.1658	2.8828	2.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.630	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.630
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.566	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.630
C2	C3	C5	90.000	C2	C3	H9	129.630
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.566	C3	C1	C4	90.000
C3	C1	H7	129.630	C3	C2	C6	90.000
C3	C2	H8	129.630	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.566
C4	C1	H7	132.566	C4	C5	C6	60.000
C4	C5	H11	129.630	C4	C6	H12	129.630
C5	C3	H9	132.566	C5	C4	C6	60.000
C5	C4	H10	129.630	C5	C6	H12	129.630
C6	C2	H8	132.566	C6	C4	C5	60.000
C6	C4	H10	129.630	C6	C5	H11	129.630

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₆ (Prismane)