CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-273.133965
Energy at 298.15K
HF Energy	-272.079272
Nuclear repulsion energy	328.197185

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.12386	0.10751	0.09285

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.384
C2	0.000	1.131	0.339
C3	0.000	-1.131	0.339
C4	1.250	0.780	-0.492
C5	-1.250	0.780	-0.492
C6	-1.250	-0.780	-0.492
C7	1.250	-0.780	-0.492
H8	-0.888	0.000	2.017
H9	0.888	0.000	2.017
H10	0.000	2.148	0.726
H11	0.000	-2.148	0.726
H12	2.150	1.171	-0.017
H13	-2.150	-1.171	-0.017
H14	2.150	-1.171	-0.017
H15	-2.150	1.171	-0.017
H16	1.201	-1.201	-1.496
H17	-1.201	1.201	-1.496
H18	1.201	1.201	-1.496
H19	-1.201	-1.201	-1.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5397	1.5397	2.3855	2.3855	2.3855	2.3855	1.0905	1.0905	2.2467	2.2467	2.8203	2.8203	2.8203	2.8203	3.3438	3.3438	3.3438	3.3438
C2	1.5397		2.2618	1.5415	1.5415	2.4299	2.4299	2.2095	2.2095	1.0884	3.3019	2.1793	3.1694	3.1694	2.1793	3.2014	2.1946	2.1946	3.2014
C3	1.5397	2.2618		2.4299	2.4299	1.5415	1.5415	2.2095	2.2095	3.3019	1.0884	3.1694	2.1793	2.1793	3.1694	2.1946	3.2014	3.2014	2.1946
C4	2.3855	1.5415	2.4299		2.4995	2.9463	1.5598	3.3873	2.6520	2.2178	3.4088	1.0901	3.9480	2.2001	3.4546	2.2213	2.6816	1.0899	3.3071
C5	2.3855	1.5415	2.4299	2.4995		1.5598	2.9463	2.6520	3.3873	2.2178	3.4088	3.4546	2.2001	3.9480	1.0901	3.3071	1.0899	2.6816	2.2213
C6	2.3855	2.4299	1.5415	2.9463	1.5598		2.4995	2.6520	3.3873	3.4088	2.2178	3.9480	1.0901	3.4546	2.2001	2.6816	2.2213	3.3071	1.0899
C7	2.3855	2.4299	1.5415	1.5598	2.9463	2.4995		3.3873	2.6520	3.4088	2.2178	2.2001	3.4546	1.0901	3.9480	1.0899	3.3071	2.2213	2.6816
H8	1.0905	2.2095	2.2095	3.3873	2.6520	2.6520	3.3873		1.7767	2.6588	2.6588	3.8386	2.6640	3.8386	2.6640	4.2600	3.7257	4.2600	3.7257
H9	1.0905	2.2095	2.2095	2.6520	3.3873	3.3873	2.6520	1.7767		2.6588	2.6588	2.6640	3.8386	2.6640	3.8386	3.7257	4.2600	3.7257	4.2600
H10	2.2467	1.0884	3.3019	2.2178	2.2178	3.4088	3.4088	2.6588	2.6588		4.2964	2.4756	4.0235	4.0235	2.4756	4.1950	2.6979	2.6979	4.1950
H11	2.2467	3.3019	1.0884	3.4088	3.4088	2.2178	2.2178	2.6588	2.6588	4.2964		4.0235	2.4756	2.4756	4.0235	2.6979	4.1950	4.1950	2.6979
H12	2.8203	2.1793	3.1694	1.0901	3.4546	3.9480	2.2001	3.8386	2.6640	2.4756	4.0235		4.8955	2.3415	4.2992	2.9519	3.6626	1.7578	4.3633
H13	2.8203	3.1694	2.1793	3.9480	2.2001	1.0901	3.4546	2.6640	3.8386	4.0235	2.4756	4.8955		4.2992	2.3415	3.6626	2.9519	4.3633	1.7578
H14	2.8203	3.1694	2.1793	2.2001	3.9480	3.4546	1.0901	3.8386	2.6640	4.0235	2.4756	2.3415	4.2992		4.8955	1.7578	4.3633	2.9519	3.6626
H15	2.8203	2.1793	3.1694	3.4546	1.0901	2.2001	3.9480	2.6640	3.8386	2.4756	4.0235	4.2992	2.3415	4.8955		4.3633	1.7578	3.6626	2.9519
H16	3.3438	3.2014	2.1946	2.2213	3.3071	2.6816	1.0899	4.2600	3.7257	4.1950	2.6979	2.9519	3.6626	1.7578	4.3633		3.3965	2.4018	2.4016
H17	3.3438	2.1946	3.2014	2.6816	1.0899	2.2213	3.3071	3.7257	4.2600	2.6979	4.1950	3.6626	2.9519	4.3633	1.7578	3.3965		2.4016	2.4018
H18	3.3438	2.1946	3.2014	1.0899	2.6816	3.3071	2.2213	4.2600	3.7257	2.6979	4.1950	1.7578	4.3633	2.9519	3.6626	2.4018	2.4016		3.3965
H19	3.3438	3.2014	2.1946	3.3071	2.2213	1.0899	2.6816	3.7257	4.2600	4.1950	2.6979	4.3633	1.7578	3.6626	2.9519	2.4016	2.4018	3.3965

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.463	C1	C2	C5	101.463
C1	C2	H10	116.442	C1	C3	C6	101.463
C1	C3	C7	101.463	C1	C3	H11	116.442
C2	C1	C3	94.532	C2	C1	H8	113.179
C2	C1	H9	113.179	C2	C4	C7	103.162
C2	C4	H12	110.636	C2	C4	H18	111.870
C2	C5	C6	103.162	C2	C5	H15	110.636
C2	C5	H17	111.870	C3	C1	H8	113.179
C3	C1	H9	113.179	C3	C6	C5	103.162
C3	C6	H13	110.636	C3	C6	H19	111.870
C3	C7	C4	103.162	C3	C7	H14	110.636
C3	C7	H16	111.870	C4	C2	C5	108.332
C4	C2	H10	113.864	C4	C7	H14	111.011
C4	C7	H16	112.723	C5	C2	H10	113.864
C5	C6	H13	111.011	C5	C6	H19	112.723
C6	C3	C7	108.332	C6	C3	H11	113.864
C6	C5	H15	111.011	C6	C5	H17	112.723
C7	C3	H11	113.864	C7	C4	H12	111.011
C7	C4	H18	112.723	H8	C1	H9	109.095
H12	C4	H18	107.472	H13	C6	H19	107.472
H14	C7	H16	107.472	H15	C5	H17	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)