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	hartrees
Energy at 0K	-231.230036
Energy at 298.15K	-231.236850
HF Energy	-230.528456
Nuclear repulsion energy	220.268207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3344	3344	0.00
2	A₁'	1377	1377	0.00
3	A₁'	1171	1171	0.00
4	A₁'	984	984	0.00
5	A₁"	1004	1004	0.00
6	A₁"	647	647	0.00
7	A₂'	1042	1042	0.00
8	A₂"	3332	3332	36.56
9	A₂"	1421	1421	1.55
10	A₂"	1009	1009	2.63
11	E'	3326	3326	19.54
11	E'	3326	3326	19.54
12	E'	1326	1326	9.46
12	E'	1326	1326	9.46
13	E'	991	991	2.55
13	E'	991	991	2.55
14	E'	885	885	0.58
14	E'	885	885	0.58
15	E'	850	850	53.94
15	E'	850	850	53.94
16	E"	3312	3312	0.00
16	E"	3312	3312	0.00
17	E"	1209	1209	0.00
17	E"	1209	1209	0.00
18	E"	1064	1064	0.00
18	E"	1064	1064	0.00
19	E"	809	809	0.00
19	E"	809	809	0.00
20	E"	707	707	0.00
20	E"	707	707	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.673	1.511
H8	-1.449	-0.837	1.511
H9	1.449	-0.837	1.511
H10	0.000	1.673	-1.511
H11	1.449	-0.837	-1.511
H12	-1.449	-0.837	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5209	1.5209	1.5563	2.1761	2.1761	1.0816	2.3617	2.3617	2.4237	3.2066	3.2066
C2	1.5209		1.5209	2.1761	2.1761	1.5563	2.3617	1.0816	2.3617	3.2066	3.2066	2.4237
C3	1.5209	1.5209		2.1761	1.5563	2.1761	2.3617	2.3617	1.0816	3.2066	2.4237	3.2066
C4	1.5563	2.1761	2.1761		1.5209	1.5209	2.4237	3.2066	3.2066	1.0816	2.3617	2.3617
C5	2.1761	2.1761	1.5563	1.5209		1.5209	3.2066	3.2066	2.4237	2.3617	1.0816	2.3617
C6	2.1761	1.5563	2.1761	1.5209	1.5209		3.2066	2.4237	3.2066	2.3617	2.3617	1.0816
H7	1.0816	2.3617	2.3617	2.4237	3.2066	3.2066		2.8981	2.8981	3.0229	4.1877	4.1877
H8	2.3617	1.0816	2.3617	3.2066	3.2066	2.4237	2.8981		2.8981	4.1877	4.1877	3.0229
H9	2.3617	2.3617	1.0816	3.2066	2.4237	3.2066	2.8981	2.8981		4.1877	3.0229	4.1877
H10	2.4237	3.2066	3.2066	1.0816	2.3617	2.3617	3.0229	4.1877	4.1877		2.8981	2.8981
H11	3.2066	3.2066	2.4237	2.3617	1.0816	2.3617	4.1877	4.1877	3.0229	2.8981		2.8981
H12	3.2066	2.4237	3.2066	2.3617	2.3617	1.0816	4.1877	3.0229	4.1877	2.8981	2.8981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.540	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.540
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.685	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.540
C2	C3	C5	90.000	C2	C3	H9	129.540
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.685	C3	C1	C4	90.000
C3	C1	H7	129.540	C3	C2	C6	90.000
C3	C2	H8	129.540	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.685
C4	C1	H7	132.685	C4	C5	C6	60.000
C4	C5	H11	129.540	C4	C6	H12	129.540
C5	C3	H9	132.685	C5	C4	C6	60.000
C5	C4	H10	129.540	C5	C6	H12	129.540
C6	C2	H8	132.685	C6	C4	C5	60.000
C6	C4	H10	129.540	C6	C5	H11	129.540

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CID/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: CID/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)