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	hartrees
Energy at 0K	-231.336147
Energy at 298.15K	-231.342742
HF Energy	-230.519237
Nuclear repulsion energy	218.925468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3267	3105	0.00
2	A₁'	1320	1254	0.00
3	A₁'	1135	1079	0.00
4	A₁'	949	902	0.00
5	A₁"	980	931	0.00
6	A₁"	637	606	0.00
7	A₂'	988	939	0.00
8	A₂"	3259	3098	32.12
9	A₂"	1355	1287	0.05
10	A₂"	968	920	2.59
11	E'	3253	3091	14.83
11	E'	3253	3091	14.83
12	E'	1265	1202	11.71
12	E'	1265	1202	11.71
13	E'	941	894	0.73
13	E'	941	894	0.73
14	E'	849	807	1.89
14	E'	849	807	1.89
15	E'	822	781	48.44
15	E'	822	781	48.44
16	E"	3240	3079	0.00
16	E"	3240	3079	0.00
17	E"	1165	1107	0.00
17	E"	1165	1107	0.00
18	E"	1013	963	0.00
18	E"	1013	963	0.00
19	E"	769	731	0.00
19	E"	769	731	0.00
20	E"	665	632	0.00
20	E"	665	632	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.780
C2	-0.766	-0.442	0.780
C3	0.766	-0.442	0.780
C4	0.000	0.885	-0.780
C5	0.766	-0.442	-0.780
C6	-0.766	-0.442	-0.780
H7	0.000	1.683	1.526
H8	-1.457	-0.841	1.526
H9	1.457	-0.841	1.526
H10	0.000	1.683	-1.526
H11	1.457	-0.841	-1.526
H12	-1.457	-0.841	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5321	1.5321	1.5606	2.1869	2.1869	1.0921	2.3788	2.3788	2.4401	3.2280	3.2280
C2	1.5321		1.5321	2.1869	2.1869	1.5606	2.3788	1.0921	2.3788	3.2280	3.2280	2.4401
C3	1.5321	1.5321		2.1869	1.5606	2.1869	2.3788	2.3788	1.0921	3.2280	2.4401	3.2280
C4	1.5606	2.1869	2.1869		1.5321	1.5321	2.4401	3.2280	3.2280	1.0921	2.3788	2.3788
C5	2.1869	2.1869	1.5606	1.5321		1.5321	3.2280	3.2280	2.4401	2.3788	1.0921	2.3788
C6	2.1869	1.5606	2.1869	1.5321	1.5321		3.2280	2.4401	3.2280	2.3788	2.3788	1.0921
H7	1.0921	2.3788	2.3788	2.4401	3.2280	3.2280		2.9149	2.9149	3.0510	4.2196	4.2196
H8	2.3788	1.0921	2.3788	3.2280	3.2280	2.4401	2.9149		2.9149	4.2196	4.2196	3.0510
H9	2.3788	2.3788	1.0921	3.2280	2.4401	3.2280	2.9149	2.9149		4.2196	3.0510	4.2196
H10	2.4401	3.2280	3.2280	1.0921	2.3788	2.3788	3.0510	4.2196	4.2196		2.9149	2.9149
H11	3.2280	3.2280	2.4401	2.3788	1.0921	2.3788	4.2196	4.2196	3.0510	2.9149		2.9149
H12	3.2280	2.4401	3.2280	2.3788	2.3788	1.0921	4.2196	3.0510	4.2196	2.9149	2.9149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.277	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.277
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.029	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.277
C2	C3	C5	90.000	C2	C3	H9	129.277
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.029	C3	C1	C4	90.000
C3	C1	H7	129.277	C3	C2	C6	90.000
C3	C2	H8	129.277	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.029
C4	C1	H7	133.029	C4	C5	C6	60.000
C4	C5	H11	129.277	C4	C6	H12	129.277
C5	C3	H9	133.029	C5	C4	C6	60.000
C5	C4	H10	129.277	C5	C6	H12	129.277
C6	C2	H8	133.029	C6	C4	C5	60.000
C6	C4	H10	129.277	C6	C5	H11	129.277

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)