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	hartrees
Energy at 0K	-228.854679
Energy at 298.15K
HF Energy	-228.740710
Nuclear repulsion energy	217.118869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3529	3529	0.00
2	A₁'	1442	1442	0.00
3	A₁'	1219	1219	0.00
4	A₁'	1018	1018	0.00
5	A₁"	1111	1111	0.00
6	A₁"	696	696	0.00
7	A₂'	1108	1108	0.00
8	A₂"	3516	3516	0.51
9	A₂"	1490	1490	0.08
10	A₂"	1036	1036	1.24
11	E'	3505	3505	6.36
11	E'	3505	3505	6.36
12	E'	1396	1396	4.49
12	E'	1396	1396	4.49
13	E'	1110	1110	0.17
13	E'	1110	1110	0.17
14	E'	935	935	0.41
14	E'	935	935	0.41
15	E'	902	902	12.30
15	E'	902	902	12.30
16	E"	3490	3490	0.00
16	E"	3490	3490	0.00
17	E"	1257	1257	0.00
17	E"	1257	1257	0.00
18	E"	1185	1185	0.00
18	E"	1185	1185	0.00
19	E"	892	892	0.00
19	E"	892	892	0.00
20	E"	811	811	0.00
20	E"	811	811	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.789
C2	-0.772	-0.446	0.789
C3	0.772	-0.446	0.789
C4	0.000	0.891	-0.789
C5	0.772	-0.446	-0.789
C6	-0.772	-0.446	-0.789
H7	0.000	1.703	1.525
H8	-1.475	-0.852	1.525
H9	1.475	-0.852	1.525
H10	0.000	1.703	-1.525
H11	1.475	-0.852	-1.525
H12	-1.475	-0.852	-1.525

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5439	1.5439	1.5779	2.2076	2.2076	1.0962	2.3993	2.3993	2.4527	3.2512	3.2512
C2	1.5439		1.5439	2.2076	2.2076	1.5779	2.3993	1.0962	2.3993	3.2512	3.2512	2.4527
C3	1.5439	1.5439		2.2076	1.5779	2.2076	2.3993	2.3993	1.0962	3.2512	2.4527	3.2512
C4	1.5779	2.2076	2.2076		1.5439	1.5439	2.4527	3.2512	3.2512	1.0962	2.3993	2.3993
C5	2.2076	2.2076	1.5779	1.5439		1.5439	3.2512	3.2512	2.4527	2.3993	1.0962	2.3993
C6	2.2076	1.5779	2.2076	1.5439	1.5439		3.2512	2.4527	3.2512	2.3993	2.3993	1.0962
H7	1.0962	2.3993	2.3993	2.4527	3.2512	3.2512		2.9502	2.9502	3.0509	4.2440	4.2440
H8	2.3993	1.0962	2.3993	3.2512	3.2512	2.4527	2.9502		2.9502	4.2440	4.2440	3.0509
H9	2.3993	2.3993	1.0962	3.2512	2.4527	3.2512	2.9502	2.9502		4.2440	3.0509	4.2440
H10	2.4527	3.2512	3.2512	1.0962	2.3993	2.3993	3.0509	4.2440	4.2440		2.9502	2.9502
H11	3.2512	3.2512	2.4527	2.3993	1.0962	2.3993	4.2440	4.2440	3.0509	2.9502		2.9502
H12	3.2512	2.4527	3.2512	2.3993	2.3993	1.0962	4.2440	3.0509	4.2440	2.9502	2.9502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.900	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.900
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.210	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.900
C2	C3	C5	90.000	C2	C3	H9	129.900
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.210	C3	C1	C4	90.000
C3	C1	H7	129.900	C3	C2	C6	90.000
C3	C2	H8	129.900	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.210
C4	C1	H7	132.210	C4	C5	C6	60.000
C4	C5	H11	129.900	C4	C6	H12	129.900
C5	C3	H9	132.210	C5	C4	C6	60.000
C5	C4	H10	129.900	C5	C6	H12	129.900
C6	C2	H8	132.210	C6	C4	C5	60.000
C6	C4	H10	129.900	C6	C5	H11	129.900

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)