CCCBDB calculation results Page

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	hartrees
Energy at 0K	-231.412515
Energy at 298.15K
HF Energy	-230.517680
Nuclear repulsion energy	217.939575

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.888	0.785
C2	-0.769	-0.444	0.785
C3	0.769	-0.444	0.785
C4	0.000	0.888	-0.785
C5	0.769	-0.444	-0.785
C6	-0.769	-0.444	-0.785
H7	0.000	1.692	1.528
H8	-1.465	-0.846	1.528
H9	1.465	-0.846	1.528
H10	0.000	1.692	-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		1.5388	1.5388	1.5694	2.1980	2.1980	1.0946	2.3890	2.3890	2.4484	3.2410	3.2410
C2	1.5388		1.5388	2.1980	2.1980	1.5694	2.3890	1.0946	2.3890	3.2410	3.2410	2.4484
C3	1.5388	1.5388		2.1980	1.5694	2.1980	2.3890	2.3890	1.0946	3.2410	2.4484	3.2410
C4	1.5694	2.1980	2.1980		1.5388	1.5388	2.4484	3.2410	3.2410	1.0946	2.3890	2.3890
C5	2.1980	2.1980	1.5694	1.5388		1.5388	3.2410	3.2410	2.4484	2.3890	1.0946	2.3890
C6	2.1980	1.5694	2.1980	1.5388	1.5388		3.2410	2.4484	3.2410	2.3890	2.3890	1.0946
H7	1.0946	2.3890	2.3890	2.4484	3.2410	3.2410		2.9303	2.9303	3.0563	4.2341	4.2341
H8	2.3890	1.0946	2.3890	3.2410	3.2410	2.4484	2.9303		2.9303	4.2341	4.2341	3.0563
H9	2.3890	2.3890	1.0946	3.2410	2.4484	3.2410	2.9303	2.9303		4.2341	3.0563	4.2341
H10	2.4484	3.2410	3.2410	1.0946	2.3890	2.3890	3.0563	4.2341	4.2341		2.9303	2.9303
H11	3.2410	3.2410	2.4484	2.3890	1.0946	2.3890	4.2341	4.2341	3.0563	2.9303		2.9303
H12	3.2410	2.4484	3.2410	2.3890	2.3890	1.0946	4.2341	3.0563	4.2341	2.9303	2.9303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.467	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.467
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.781	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.467
C2	C3	C5	90.000	C2	C3	H9	129.467
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.781	C3	C1	C4	90.000
C3	C1	H7	129.467	C3	C2	C6	90.000
C3	C2	H8	129.467	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.781
C4	C1	H7	132.781	C4	C5	C6	60.000
C4	C5	H11	129.467	C4	C6	H12	129.467
C5	C3	H9	132.781	C5	C4	C6	60.000
C5	C4	H10	129.467	C5	C6	H12	129.467
C6	C2	H8	132.781	C6	C4	C5	60.000
C6	C4	H10	129.467	C6	C5	H11	129.467

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)