CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-272.519264
Energy at 298.15K
Nuclear repulsion energy	325.904398

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 CISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G

A	B	C
0.12204	0.10590	0.09151

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

Geometric Data calculated at CISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.398
C2	0.000	1.139	0.342
C3	0.000	-1.139	0.342
C4	1.260	0.785	-0.496
C5	-1.260	0.785	-0.496
C6	-1.260	-0.785	-0.496
C7	1.260	-0.785	-0.496
H8	-0.891	0.000	2.031
H9	0.891	0.000	2.031
H10	0.000	2.159	0.728
H11	0.000	-2.159	0.728
H12	2.165	1.178	-0.022
H13	-2.165	-1.178	-0.022
H14	2.165	-1.178	-0.022
H15	-2.165	1.178	-0.022
H16	1.209	-1.206	-1.504
H17	-1.209	1.206	-1.504
H18	1.209	1.206	-1.504
H19	-1.209	-1.206	-1.504

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5529	1.5529	2.4064	2.4064	2.4064	2.4064	1.0932	1.0932	2.2605	2.2605	2.8445	2.8445	2.8445	2.8445	3.3664	3.3664	3.3664	3.3664
C2	1.5529		2.2777	1.5542	1.5542	2.4480	2.4480	2.2237	2.2237	1.0910	3.3205	2.1955	3.1920	3.1920	2.1955	3.2195	2.2072	2.2072	3.2195
C3	1.5529	2.2777		2.4480	2.4480	1.5542	1.5542	2.2237	2.2237	3.3205	1.0910	3.1920	2.1955	2.1955	3.1920	2.2072	3.2195	3.2195	2.2072
C4	2.4064	1.5542	2.4480		2.5209	2.9701	1.5705	3.4105	2.6722	2.2304	3.4288	1.0939	3.9765	2.2132	3.4801	2.2322	2.7000	1.0932	3.3284
C5	2.4064	1.5542	2.4480	2.5209		1.5705	2.9701	2.6722	3.4105	2.2304	3.4288	3.4801	2.2132	3.9765	1.0939	3.3284	1.0932	2.7000	2.2322
C6	2.4064	2.4480	1.5542	2.9701	1.5705		2.5209	2.6722	3.4105	3.4288	2.2304	3.9765	1.0939	3.4801	2.2132	2.7000	2.2322	3.3284	1.0932
C7	2.4064	2.4480	1.5542	1.5705	2.9701	2.5209		3.4105	2.6722	3.4288	2.2304	2.2132	3.4801	1.0939	3.9765	1.0932	3.3284	2.2322	2.7000
H8	1.0932	2.2237	2.2237	3.4105	2.6722	2.6722	3.4105		1.7815	2.6746	2.6746	3.8656	2.6887	3.8656	2.6887	4.2847	3.7485	4.2847	3.7485
H9	1.0932	2.2237	2.2237	2.6722	3.4105	3.4105	2.6722	1.7815		2.6746	2.6746	2.6887	3.8656	2.6887	3.8656	3.7485	4.2847	3.7485	4.2847
H10	2.2605	1.0910	3.3205	2.2304	2.2304	3.4288	3.4288	2.6746	2.6746		4.3182	2.4922	4.0483	4.0483	2.4922	4.2150	2.7113	2.7113	4.2150
H11	2.2605	3.3205	1.0910	3.4288	3.4288	2.2304	2.2304	2.6746	2.6746	4.3182		4.0483	2.4922	2.4922	4.0483	2.7113	4.2150	4.2150	2.7113
H12	2.8445	2.1955	3.1920	1.0939	3.4801	3.9765	2.2132	3.8656	2.6887	2.4922	4.0483		4.9295	2.3569	4.3295	2.9653	3.6847	1.7631	4.3888
H13	2.8445	3.1920	2.1955	3.9765	2.2132	1.0939	3.4801	2.6887	3.8656	4.0483	2.4922	4.9295		4.3295	2.3569	3.6847	2.9653	4.3888	1.7631
H14	2.8445	3.1920	2.1955	2.2132	3.9765	3.4801	1.0939	3.8656	2.6887	4.0483	2.4922	2.3569	4.3295		4.9295	1.7631	4.3888	2.9653	3.6847
H15	2.8445	2.1955	3.1920	3.4801	1.0939	2.2132	3.9765	2.6887	3.8656	2.4922	4.0483	4.3295	2.3569	4.9295		4.3888	1.7631	3.6847	2.9653
H16	3.3664	3.2195	2.2072	2.2322	3.3284	2.7000	1.0932	4.2847	3.7485	4.2150	2.7113	2.9653	3.6847	1.7631	4.3888		3.4151	2.4119	2.4178
H17	3.3664	2.2072	3.2195	2.7000	1.0932	2.2322	3.3284	3.7485	4.2847	2.7113	4.2150	3.6847	2.9653	4.3888	1.7631	3.4151		2.4178	2.4119
H18	3.3664	2.2072	3.2195	1.0932	2.7000	3.3284	2.2322	4.2847	3.7485	2.7113	4.2150	1.7631	4.3888	2.9653	3.6847	2.4119	2.4178		3.4151
H19	3.3664	3.2195	2.2072	3.3284	2.2322	1.0932	2.7000	3.7485	4.2847	4.2150	2.7113	4.3888	1.7631	3.6847	2.9653	2.4178	2.4119	3.4151

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.513	C1	C2	C5	101.513
C1	C2	H10	116.428	C1	C3	C6	101.513
C1	C3	C7	101.513	C1	C3	H11	116.428
C2	C1	C3	94.340	C2	C1	H8	113.212
C2	C1	H9	113.212	C2	C4	C7	103.151
C2	C4	H12	110.809	C2	C4	H18	111.781
C2	C5	C6	103.151	C2	C5	H15	110.809
C2	C5	H17	111.781	C3	C1	H8	113.212
C3	C1	H9	113.212	C3	C6	C5	103.151
C3	C6	H13	110.809	C3	C6	H19	111.781
C3	C7	C4	103.151	C3	C7	H14	110.809
C3	C7	H16	111.781	C4	C2	C5	108.384
C4	C2	H10	113.808	C4	C7	H14	111.066
C4	C7	H16	112.634	C5	C2	H10	113.808
C5	C6	H13	111.066	C5	C6	H19	112.634
C6	C3	C7	108.384	C6	C3	H11	113.808
C6	C5	H15	111.066	C6	C5	H17	112.634
C7	C3	H11	113.808	C7	C4	H12	111.066
C7	C4	H18	112.634	H8	C1	H9	109.134
H12	C4	H18	107.442	H13	C6	H19	107.442
H14	C7	H16	107.442	H15	C5	H17	107.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)