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	hartrees
Energy at 0K	-231.435406
Energy at 298.15K	-231.441844
HF Energy	-230.523305
Nuclear repulsion energy	217.440499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3226	3152
2	A₁'	1318	1288
3	A₁'	1130	1104
4	A₁'	960	937
5	A₁"	976	954
6	A₁"	651	636
7	A₂'	1010	987
8	A₂"	3220	3145
9	A₂"	1361	1330
10	A₂"	977	954
11	E'	3213	3139
11	E'	3213	3139
12	E'	1283	1253
12	E'	1282	1253
13	E'	955	933
13	E'	955	933
14	E'	858	838
14	E'	857	837
15	E'	835	816
15	E'	835	816
16	E"	3202	3128
16	E"	3201	3127
17	E"	1180	1153
17	E"	1180	1152
18	E"	1025	1001
18	E"	1025	1001
19	E"	773	756
19	E"	773	755
20	E"	682	666
20	E"	681	666

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.786
C2	-0.772	-0.446	0.786
C3	0.772	-0.446	0.786
C4	0.000	0.891	-0.786
C5	0.772	-0.446	-0.786
C6	-0.772	-0.446	-0.786
H7	0.000	1.694	1.530
H8	-1.467	-0.847	1.530
H9	1.467	-0.847	1.530
H10	0.000	1.694	-1.530
H11	1.467	-0.847	-1.530
H12	-1.467	-0.847	-1.530

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5439	1.5439	1.5726	2.2038	2.2038	1.0939	2.3929	2.3929	2.4511	3.2461	3.2461
C2	1.5439		1.5439	2.2038	2.2038	1.5726	2.3929	1.0939	2.3929	3.2461	3.2461	2.4511
C3	1.5439	1.5439		2.2038	1.5726	2.2038	2.3929	2.3929	1.0939	3.2461	2.4511	3.2461
C4	1.5726	2.2038	2.2038		1.5439	1.5439	2.4511	3.2461	3.2461	1.0939	2.3929	2.3929
C5	2.2038	2.2038	1.5726	1.5439		1.5439	3.2461	3.2461	2.4511	2.3929	1.0939	2.3929
C6	2.2038	1.5726	2.2038	1.5439	1.5439		3.2461	2.4511	3.2461	2.3929	2.3929	1.0939
H7	1.0939	2.3929	2.3929	2.4511	3.2461	3.2461		2.9337	2.9337	3.0596	4.2388	4.2388
H8	2.3929	1.0939	2.3929	3.2461	3.2461	2.4511	2.9337		2.9337	4.2388	4.2388	3.0596
H9	2.3929	2.3929	1.0939	3.2461	2.4511	3.2461	2.9337	2.9337		4.2388	3.0596	4.2388
H10	2.4511	3.2461	3.2461	1.0939	2.3929	2.3929	3.0596	4.2388	4.2388		2.9337	2.9337
H11	3.2461	3.2461	2.4511	2.3929	1.0939	2.3929	4.2388	4.2388	3.0596	2.9337		2.9337
H12	3.2461	2.4511	3.2461	2.3929	2.3929	1.0939	4.2388	3.0596	4.2388	2.9337	2.9337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.438	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.438
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.819	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.438
C2	C3	C5	90.000	C2	C3	H9	129.438
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.819	C3	C1	C4	90.000
C3	C1	H7	129.438	C3	C2	C6	90.000
C3	C2	H8	129.438	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.819
C4	C1	H7	132.819	C4	C5	C6	60.000
C4	C5	H11	129.438	C4	C6	H12	129.438
C5	C3	H9	132.819	C5	C4	C6	60.000
C5	C4	H10	129.438	C5	C6	H12	129.438
C6	C2	H8	132.819	C6	C4	C5	60.000
C6	C4	H10	129.438	C6	C5	H11	129.438

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP4/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)