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	hartrees
Energy at 0K	-231.960102
Energy at 298.15K
HF Energy	-231.604443
Nuclear repulsion energy	220.765338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3233	3233	0.00
2	A₁'	1301	1301	0.00
3	A₁'	1124	1124	0.00
4	A₁'	952	952	0.00
5	A₁"	996	996	0.00
6	A₁"	644	644	0.00
7	A₂'	1002	1002	0.00
8	A₂"	3223	3223	39.71
9	A₂"	1343	1343	0.69
10	A₂"	979	979	3.27
11	E'	3218	3218	21.69
11	E'	3217	3217	21.69
12	E'	1260	1260	12.17
12	E'	1260	1260	12.19
13	E'	924	924	1.62
13	E'	923	923	1.61
14	E'	846	846	0.01
14	E'	846	846	0.02
15	E'	818	818	53.37
15	E'	818	818	53.37
16	E"	3207	3207	0.00
16	E"	3206	3206	0.04
17	E"	1178	1178	0.00
17	E"	1178	1178	0.00
18	E"	1011	1011	0.00
18	E"	1010	1010	0.00
19	E"	766	766	0.00
19	E"	766	766	0.00
20	E"	682	682	0.00
20	E"	682	682	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.777
C2	-0.759	-0.438	0.777
C3	0.759	-0.438	0.777
C4	0.000	0.877	-0.777
C5	0.759	-0.438	-0.777
C6	-0.759	-0.438	-0.777
H7	0.000	1.666	1.509
H8	-1.443	-0.833	1.509
H9	1.443	-0.833	1.509
H10	0.000	1.666	-1.509
H11	1.443	-0.833	-1.509
H12	-1.443	-0.833	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5182	1.5182	1.5530	2.1718	2.1718	1.0772	2.3542	2.3542	2.4180	3.1983	3.1983
C2	1.5182		1.5182	2.1718	2.1718	1.5530	2.3542	1.0772	2.3542	3.1983	3.1983	2.4180
C3	1.5182	1.5182		2.1718	1.5530	2.1718	2.3542	2.3542	1.0772	3.1983	2.4180	3.1983
C4	1.5530	2.1718	2.1718		1.5182	1.5182	2.4180	3.1983	3.1983	1.0772	2.3542	2.3542
C5	2.1718	2.1718	1.5530	1.5182		1.5182	3.1983	3.1983	2.4180	2.3542	1.0772	2.3542
C6	2.1718	1.5530	2.1718	1.5182	1.5182		3.1983	2.4180	3.1983	2.3542	2.3542	1.0772
H7	1.0772	2.3542	2.3542	2.4180	3.1983	3.1983		2.8864	2.8864	3.0176	4.1758	4.1758
H8	2.3542	1.0772	2.3542	3.1983	3.1983	2.4180	2.8864		2.8864	4.1758	4.1758	3.0176
H9	2.3542	2.3542	1.0772	3.1983	2.4180	3.1983	2.8864	2.8864		4.1758	3.0176	4.1758
H10	2.4180	3.1983	3.1983	1.0772	2.3542	2.3542	3.0176	4.1758	4.1758		2.8864	2.8864
H11	3.1983	3.1983	2.4180	2.3542	1.0772	2.3542	4.1758	4.1758	3.0176	2.8864		2.8864
H12	3.1983	2.4180	3.1983	2.3542	2.3542	1.0772	4.1758	3.0176	4.1758	2.8864	2.8864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.427	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.427
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.832	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.427
C2	C3	C5	90.000	C2	C3	H9	129.427
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.832	C3	C1	C4	90.000
C3	C1	H7	129.427	C3	C2	C6	90.000
C3	C2	H8	129.427	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.832
C4	C1	H7	132.832	C4	C5	C6	60.000
C4	C5	H11	129.427	C4	C6	H12	129.427
C5	C3	H9	132.832	C5	C4	C6	60.000
C5	C4	H10	129.427	C5	C6	H12	129.427
C6	C2	H8	132.832	C6	C4	C5	60.000
C6	C4	H10	129.427	C6	C5	H11	129.427

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)