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	hartrees
Energy at 0K	-231.362681
Energy at 298.15K	-231.369417
HF Energy	-230.518249
Nuclear repulsion energy	220.282897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3322	3091	0.00
2	A₁'	1349	1255	0.00
3	A₁'	1151	1071	0.00
4	A₁'	974	906	0.00
5	A₁"	1006	936	0.00
6	A₁"	660	614	0.00
7	A₂'	1042	969	0.00
8	A₂"	3311	3081	39.52
9	A₂"	1396	1299	0.75
10	A₂"	998	929	2.04
11	E'	3305	3076	22.24
11	E'	3305	3076	22.24
12	E'	1312	1221	11.63
12	E'	1312	1221	11.63
13	E'	979	911	0.44
13	E'	979	911	0.44
14	E'	875	814	0.53
14	E'	875	814	0.53
15	E'	849	790	61.62
15	E'	849	790	61.62
16	E"	3294	3065	0.00
16	E"	3294	3065	0.00
17	E"	1212	1128	0.00
17	E"	1212	1128	0.00
18	E"	1049	976	0.00
18	E"	1049	976	0.00
19	E"	791	736	0.00
19	E"	791	736	0.00
20	E"	696	648	0.00
20	E"	696	648	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.671	1.510
H8	-1.447	-0.835	1.510
H9	1.447	-0.835	1.510
H10	0.000	1.671	-1.510
H11	1.447	-0.835	-1.510
H12	-1.447	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5221	1.5221	1.5565	2.1770	2.1770	1.0779	2.3592	2.3592	2.4210	3.2040	3.2040
C2	1.5221		1.5221	2.1770	2.1770	1.5565	2.3592	1.0779	2.3592	3.2040	3.2040	2.4210
C3	1.5221	1.5221		2.1770	1.5565	2.1770	2.3592	2.3592	1.0779	3.2040	2.4210	3.2040
C4	1.5565	2.1770	2.1770		1.5221	1.5221	2.4210	3.2040	3.2040	1.0779	2.3592	2.3592
C5	2.1770	2.1770	1.5565	1.5221		1.5221	3.2040	3.2040	2.4210	2.3592	1.0779	2.3592
C6	2.1770	1.5565	2.1770	1.5221	1.5221		3.2040	2.4210	3.2040	2.3592	2.3592	1.0779
H7	1.0779	2.3592	2.3592	2.4210	3.2040	3.2040		2.8934	2.8934	3.0193	4.1819	4.1819
H8	2.3592	1.0779	2.3592	3.2040	3.2040	2.4210	2.8934		2.8934	4.1819	4.1819	3.0193
H9	2.3592	2.3592	1.0779	3.2040	2.4210	3.2040	2.8934	2.8934		4.1819	3.0193	4.1819
H10	2.4210	3.2040	3.2040	1.0779	2.3592	2.3592	3.0193	4.1819	4.1819		2.8934	2.8934
H11	3.2040	3.2040	2.4210	2.3592	1.0779	2.3592	4.1819	4.1819	3.0193	2.8934		2.8934
H12	3.2040	2.4210	3.2040	2.3592	2.3592	1.0779	4.1819	3.0193	4.1819	2.8934	2.8934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.502	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.502
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.734	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.502
C2	C3	C5	90.000	C2	C3	H9	129.502
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.734	C3	C1	C4	90.000
C3	C1	H7	129.502	C3	C2	C6	90.000
C3	C2	H8	129.502	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.734
C4	C1	H7	132.734	C4	C5	C6	60.000
C4	C5	H11	129.502	C4	C6	H12	129.502
C5	C3	H9	132.734	C5	C4	C6	60.000
C5	C4	H10	129.502	C5	C6	H12	129.502
C6	C2	H8	132.734	C6	C4	C5	60.000
C6	C4	H10	129.502	C6	C5	H11	129.502

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)