CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-273.405602
Energy at 298.15K
HF Energy	-272.148312
Nuclear repulsion energy	328.499859

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVTZ

A	B	C
0.12403	0.10780	0.09310

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.383
C2	0.000	1.129	0.339
C3	0.000	-1.129	0.339
C4	1.248	0.779	-0.492
C5	-1.248	0.779	-0.492
C6	-1.248	-0.779	-0.492
C7	1.248	-0.779	-0.492
H8	-0.890	0.000	2.015
H9	0.890	0.000	2.015
H10	0.000	2.145	0.729
H11	0.000	-2.145	0.729
H12	2.150	1.168	-0.018
H13	-2.150	-1.168	-0.018
H14	2.150	-1.168	-0.018
H15	-2.150	1.168	-0.018
H16	1.197	-1.200	-1.497
H17	-1.197	1.200	-1.497
H18	1.197	1.200	-1.497
H19	-1.197	-1.200	-1.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5378	1.5378	2.3834	2.3834	2.3834	2.3834	1.0915	1.0915	2.2428	2.2428	2.8195	2.8195	2.8195	2.8195	3.3415	3.3415	3.3415	3.3415
C2	1.5378		2.2578	1.5395	1.5395	2.4266	2.4266	2.2081	2.2081	1.0883	3.2971	2.1796	3.1665	3.1665	2.1796	3.1976	2.1926	2.1926	3.1976
C3	1.5378	2.2578		2.4266	2.4266	1.5395	1.5395	2.2081	2.2081	3.2971	1.0883	3.1665	2.1796	2.1796	3.1665	2.1926	3.1976	3.1976	2.1926
C4	2.3834	1.5395	2.4266		2.4959	2.9424	1.5583	3.3856	2.6494	2.2164	3.4055	1.0908	3.9450	2.1980	3.4527	2.2198	2.6766	1.0905	3.3019
C5	2.3834	1.5395	2.4266	2.4959		1.5583	2.9424	2.6494	3.3856	2.2164	3.4055	3.4527	2.1980	3.9450	1.0908	3.3019	1.0905	2.6766	2.2198
C6	2.3834	2.4266	1.5395	2.9424	1.5583		2.4959	2.6494	3.3856	3.4055	2.2164	3.9450	1.0908	3.4527	2.1980	2.6766	2.2198	3.3019	1.0905
C7	2.3834	2.4266	1.5395	1.5583	2.9424	2.4959		3.3856	2.6494	3.4055	2.2164	2.1980	3.4527	1.0908	3.9450	1.0905	3.3019	2.2198	2.6766
H8	1.0915	2.2081	2.2081	3.3856	2.6494	2.6494	3.3856		1.7801	2.6550	2.6550	3.8390	2.6616	3.8390	2.6616	4.2576	3.7236	4.2576	3.7236
H9	1.0915	2.2081	2.2081	2.6494	3.3856	3.3856	2.6494	1.7801		2.6550	2.6550	2.6616	3.8390	2.6616	3.8390	3.7236	4.2576	3.7236	4.2576
H10	2.2428	1.0883	3.2971	2.2164	2.2164	3.4055	3.4055	2.6550	2.6550		4.2902	2.4764	4.0197	4.0197	2.4764	4.1918	2.6978	2.6978	4.1918
H11	2.2428	3.2971	1.0883	3.4055	3.4055	2.2164	2.2164	2.6550	2.6550	4.2902		4.0197	2.4764	2.4764	4.0197	2.6978	4.1918	4.1918	2.6978
H12	2.8195	2.1796	3.1665	1.0908	3.4527	3.9450	2.1980	3.8390	2.6616	2.4764	4.0197		4.8937	2.3368	4.2997	2.9500	3.6592	1.7597	4.3584
H13	2.8195	3.1665	2.1796	3.9450	2.1980	1.0908	3.4527	2.6616	3.8390	4.0197	2.4764	4.8937		4.2997	2.3368	3.6592	2.9500	4.3584	1.7597
H14	2.8195	3.1665	2.1796	2.1980	3.9450	3.4527	1.0908	3.8390	2.6616	4.0197	2.4764	2.3368	4.2997		4.8937	1.7597	4.3584	2.9500	3.6592
H15	2.8195	2.1796	3.1665	3.4527	1.0908	2.1980	3.9450	2.6616	3.8390	2.4764	4.0197	4.2997	2.3368	4.8937		4.3584	1.7597	3.6592	2.9500
H16	3.3415	3.1976	2.1926	2.2198	3.3019	2.6766	1.0905	4.2576	3.7236	4.1918	2.6978	2.9500	3.6592	1.7597	4.3584		3.3892	2.3991	2.3939
H17	3.3415	2.1926	3.1976	2.6766	1.0905	2.2198	3.3019	3.7236	4.2576	2.6978	4.1918	3.6592	2.9500	4.3584	1.7597	3.3892		2.3939	2.3991
H18	3.3415	2.1926	3.1976	1.0905	2.6766	3.3019	2.2198	4.2576	3.7236	2.6978	4.1918	1.7597	4.3584	2.9500	3.6592	2.3991	2.3939		3.3892
H19	3.3415	3.1976	2.1926	3.3019	2.2198	1.0905	2.6766	3.7236	4.2576	4.1918	2.6978	4.3584	1.7597	3.6592	2.9500	2.3939	2.3991	3.3892

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.518	C1	C2	C5	101.518
C1	C2	H10	116.264	C1	C3	C6	101.518
C1	C3	C7	101.518	C1	C3	H11	116.264
C2	C1	C3	94.462	C2	C1	H8	113.145
C2	C1	H9	113.145	C2	C4	C7	103.132
C2	C4	H12	110.769	C2	C4	H18	111.829
C2	C5	C6	103.132	C2	C5	H15	110.769
C2	C5	H17	111.829	C3	C1	H8	113.145
C3	C1	H9	113.145	C3	C6	C5	103.132
C3	C6	H13	110.769	C3	C6	H19	111.829
C3	C7	C4	103.132	C3	C7	H14	110.769
C3	C7	H16	111.829	C4	C2	C5	108.314
C4	C2	H10	113.908	C4	C7	H14	110.909
C4	C7	H16	112.678	C5	C2	H10	113.908
C5	C6	H13	110.909	C5	C6	H19	112.678
C6	C3	C7	108.314	C6	C3	H11	113.908
C6	C5	H15	110.909	C6	C5	H17	112.678
C7	C3	H11	113.908	C7	C4	H12	110.909
C7	C4	H18	112.678	H8	C1	H9	109.262
H12	C4	H18	107.554	H13	C6	H19	107.554
H14	C7	H16	107.554	H15	C5	H17	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: QCISD/cc-pVTZ

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 C7H12 (Norbornane)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)