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	hartrees
Energy at 0K	-231.412489
Energy at 298.15K	-231.419045
HF Energy	-230.517797
Nuclear repulsion energy	218.027543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3234	3121
2	A₁'	1302	1256
3	A₁'	1116	1077
4	A₁'	934	901
5	A₁"	976	942
6	A₁"	634	612
7	A₂'	984	950
8	A₂"	3226	3113
9	A₂"	1341	1294
10	A₂"	952	919
11	E'	3220	3107
11	E'	3219	3107
12	E'	1257	1213
12	E'	1257	1213
13	E'	934	901
13	E'	934	901
14	E'	834	805
14	E'	833	804
15	E'	813	785
15	E'	813	785
16	E"	3207	3095
16	E"	3206	3095
17	E"	1154	1113
17	E"	1153	1113
18	E"	1012	976
18	E"	1011	976
19	E"	759	732
19	E"	759	732
20	E"	671	647
20	E"	670	647

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.888	0.784
C2	-0.769	-0.444	0.784
C3	0.769	-0.444	0.784
C4	0.000	0.888	-0.784
C5	0.769	-0.444	-0.784
C6	-0.769	-0.444	-0.784
H7	0.000	1.691	1.528
H8	-1.465	-0.846	1.528
H9	1.465	-0.846	1.528
H10	0.000	1.691	-1.528
H11	1.465	-0.846	-1.528
H12	-1.465	-0.846	-1.528

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5385	1.5385	1.5680	2.1968	2.1968	1.0946	2.3884	2.3884	2.4475	3.2399	3.2399
C2	1.5385		1.5385	2.1968	2.1968	1.5680	2.3884	1.0946	2.3884	3.2399	3.2399	2.4475
C3	1.5385	1.5385		2.1968	1.5680	2.1968	2.3884	2.3884	1.0946	3.2399	2.4475	3.2399
C4	1.5680	2.1968	2.1968		1.5385	1.5385	2.4475	3.2399	3.2399	1.0946	2.3884	2.3884
C5	2.1968	2.1968	1.5680	1.5385		1.5385	3.2399	3.2399	2.4475	2.3884	1.0946	2.3884
C6	2.1968	1.5680	2.1968	1.5385	1.5385		3.2399	2.4475	3.2399	2.3884	2.3884	1.0946
H7	1.0946	2.3884	2.3884	2.4475	3.2399	3.2399		2.9291	2.9291	3.0562	4.2332	4.2332
H8	2.3884	1.0946	2.3884	3.2399	3.2399	2.4475	2.9291		2.9291	4.2332	4.2332	3.0562
H9	2.3884	2.3884	1.0946	3.2399	2.4475	3.2399	2.9291	2.9291		4.2332	3.0562	4.2332
H10	2.4475	3.2399	3.2399	1.0946	2.3884	2.3884	3.0562	4.2332	4.2332		2.9291	2.9291
H11	3.2399	3.2399	2.4475	2.3884	1.0946	2.3884	4.2332	4.2332	3.0562	2.9291		2.9291
H12	3.2399	2.4475	3.2399	2.3884	2.3884	1.0946	4.2332	3.0562	4.2332	2.9291	2.9291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.434	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.434
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.823	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.434
C2	C3	C5	90.000	C2	C3	H9	129.434
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.823	C3	C1	C4	90.000
C3	C1	H7	129.434	C3	C2	C6	90.000
C3	C2	H8	129.434	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.823
C4	C1	H7	132.823	C4	C5	C6	60.000
C4	C5	H11	129.434	C4	C6	H12	129.434
C5	C3	H9	132.823	C5	C4	C6	60.000
C5	C4	H10	129.434	C5	C6	H12	129.434
C6	C2	H8	132.823	C6	C4	C5	60.000
C6	C4	H10	129.434	C6	C5	H11	129.434

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)