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	hartrees
Energy at 0K	-231.332119
Energy at 298.15K	-231.338875
HF Energy	-230.502408
Nuclear repulsion energy	220.498726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3285	3082	0.00
2	A₁'	1357	1274	0.00
3	A₁'	1156	1085	0.00
4	A₁'	980	920	0.00
5	A₁"	1015	952	0.00
6	A₁"	667	626	0.00
7	A₂'	1040	976	0.00
8	A₂"	3276	3074	36.95
9	A₂"	1405	1318	0.27
10	A₂"	1002	941	2.16
11	E'	3270	3068	19.63
11	E'	3270	3068	19.63
12	E'	1315	1233	10.85
12	E'	1315	1233	10.85
13	E'	993	932	0.01
13	E'	993	932	0.01
14	E'	881	827	0.02
14	E'	881	827	0.02
15	E'	853	800	51.13
15	E'	853	800	51.13
16	E"	3259	3058	0.00
16	E"	3259	3058	0.00
17	E"	1210	1135	0.00
17	E"	1210	1135	0.00
18	E"	1061	995	0.00
18	E"	1061	995	0.00
19	E"	809	759	0.00
19	E"	809	759	0.00
20	E"	712	668	0.00
20	E"	712	668	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	1.674	1.510
H8	-1.450	-0.837	1.510
H9	1.450	-0.837	1.510
H10	0.000	1.674	-1.510
H11	1.450	-0.837	-1.510
H12	-1.450	-0.837	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5185	1.5185	1.5541	2.1728	2.1728	1.0835	2.3617	2.3617	2.4225	3.2051	3.2051
C2	1.5185		1.5185	2.1728	2.1728	1.5541	2.3617	1.0835	2.3617	3.2051	3.2051	2.4225
C3	1.5185	1.5185		2.1728	1.5541	2.1728	2.3617	2.3617	1.0835	3.2051	2.4225	3.2051
C4	1.5541	2.1728	2.1728		1.5185	1.5185	2.4225	3.2051	3.2051	1.0835	2.3617	2.3617
C5	2.1728	2.1728	1.5541	1.5185		1.5185	3.2051	3.2051	2.4225	2.3617	1.0835	2.3617
C6	2.1728	1.5541	2.1728	1.5185	1.5185		3.2051	2.4225	3.2051	2.3617	2.3617	1.0835
H7	1.0835	2.3617	2.3617	2.4225	3.2051	3.2051		2.9000	2.9000	3.0209	4.1876	4.1876
H8	2.3617	1.0835	2.3617	3.2051	3.2051	2.4225	2.9000		2.9000	4.1876	4.1876	3.0209
H9	2.3617	2.3617	1.0835	3.2051	2.4225	3.2051	2.9000	2.9000		4.1876	3.0209	4.1876
H10	2.4225	3.2051	3.2051	1.0835	2.3617	2.3617	3.0209	4.1876	4.1876		2.9000	2.9000
H11	3.2051	3.2051	2.4225	2.3617	1.0835	2.3617	4.1876	4.1876	3.0209	2.9000		2.9000
H12	3.2051	2.4225	3.2051	2.3617	2.3617	1.0835	4.1876	3.0209	4.1876	2.9000	2.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.603	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.603
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.601	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.603
C2	C3	C5	90.000	C2	C3	H9	129.603
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.601	C3	C1	C4	90.000
C3	C1	H7	129.603	C3	C2	C6	90.000
C3	C2	H8	129.603	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.601
C4	C1	H7	132.601	C4	C5	C6	60.000
C4	C5	H11	129.603	C4	C6	H12	129.603
C5	C3	H9	132.601	C5	C4	C6	60.000
C5	C4	H10	129.603	C5	C6	H12	129.603
C6	C2	H8	132.601	C6	C4	C5	60.000
C6	C4	H10	129.603	C6	C5	H11	129.603

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)