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	hartrees
Energy at 0K	-231.833924
Energy at 298.15K
HF Energy	-231.552352
Nuclear repulsion energy	219.233812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3238	3238	0.01
2	A₁'	1301	1301	0.00
3	A₁'	1119	1119	0.00
4	A₁'	945	945	0.00
5	A₁"	974	974	0.00
6	A₁"	628	628	0.00
7	A₂'	982	982	0.00
8	A₂"	3230	3230	45.05
9	A₂"	1337	1337	0.95
10	A₂"	970	970	3.15
11	E'	3224	3224	24.51
11	E'	3224	3224	24.50
12	E'	1256	1256	11.18
12	E'	1255	1255	11.14
13	E'	920	920	1.89
13	E'	920	920	1.89
14	E'	840	840	0.19
14	E'	840	840	0.17
15	E'	807	807	52.50
15	E'	807	807	52.56
16	E"	3212	3212	0.00
16	E"	3211	3211	0.00
17	E"	1167	1167	0.00
17	E"	1159	1159	0.00
18	E"	1003	1003	0.00
18	E"	1003	1003	0.00
19	E"	757	757	0.00
19	E"	757	757	0.00
20	E"	674	674	0.00
20	E"	673	673	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.883	0.781
C2	-0.765	-0.441	0.781
C3	0.765	-0.441	0.781
C4	0.000	0.883	-0.781
C5	0.765	-0.441	-0.781
C6	-0.765	-0.441	-0.781
H7	0.000	1.680	1.519
H8	-1.455	-0.840	1.519
H9	1.455	-0.840	1.519
H10	0.000	1.680	-1.519
H11	1.455	-0.840	-1.519
H12	-1.455	-0.840	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5294	1.5294	1.5617	2.1858	2.1858	1.0866	2.3730	2.3730	2.4344	3.2213	3.2213
C2	1.5294		1.5294	2.1858	2.1859	1.5617	2.3730	1.0866	2.3730	3.2213	3.2213	2.4344
C3	1.5294	1.5294		2.1858	1.5617	2.1859	2.3730	2.3730	1.0866	3.2213	2.4344	3.2213
C4	1.5617	2.1858	2.1858		1.5294	1.5294	2.4344	3.2213	3.2213	1.0866	2.3730	2.3730
C5	2.1858	2.1859	1.5617	1.5294		1.5294	3.2213	3.2213	2.4344	2.3730	1.0866	2.3730
C6	2.1858	1.5617	2.1859	1.5294	1.5294		3.2213	2.4344	3.2213	2.3730	2.3730	1.0866
H7	1.0866	2.3730	2.3730	2.4344	3.2213	3.2213		2.9099	2.9099	3.0389	4.2074	4.2074
H8	2.3730	1.0866	2.3730	3.2213	3.2213	2.4344	2.9099		2.9099	4.2074	4.2074	3.0389
H9	2.3730	2.3730	1.0866	3.2213	2.4344	3.2213	2.9099	2.9099		4.2074	3.0389	4.2074
H10	2.4344	3.2213	3.2213	1.0866	2.3730	2.3730	3.0389	4.2074	4.2074		2.9099	2.9099
H11	3.2213	3.2213	2.4344	2.3730	1.0866	2.3730	4.2074	4.2074	3.0389	2.9099		2.9099
H12	3.2213	2.4344	3.2213	2.3730	2.3730	1.0866	4.2074	3.0389	4.2074	2.9099	2.9099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.436	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.436
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.821	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.436
C2	C3	C5	90.000	C2	C3	H9	129.436
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.821	C3	C1	C4	90.000
C3	C1	H7	129.436	C3	C2	C6	90.000
C3	C2	H8	129.436	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.821
C4	C1	H7	132.821	C4	C5	C6	60.000
C4	C5	H11	129.436	C4	C6	H12	129.436
C5	C3	H9	132.821	C5	C4	C6	60.000
C5	C4	H10	129.436	C5	C6	H12	129.436
C6	C2	H8	132.821	C6	C4	C5	60.000
C6	C4	H10	129.436	C6	C5	H11	129.436

All results from a given calculation for C₆H₆ (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)