CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-273.072986
Energy at 298.15K
Nuclear repulsion energy	328.856587

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 MP2/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G**

A	B	C
0.12433	0.10811	0.09333

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.381
C2	0.000	1.127	0.339
C3	0.000	-1.127	0.339
C4	1.246	0.778	-0.491
C5	-1.246	0.778	-0.491
C6	-1.246	-0.778	-0.491
C7	1.246	-0.778	-0.491
H8	-0.890	0.000	2.013
H9	0.890	0.000	2.013
H10	0.000	2.146	0.727
H11	0.000	-2.146	0.727
H12	2.148	1.169	-0.016
H13	-2.148	-1.169	-0.016
H14	2.148	-1.169	-0.016
H15	-2.148	1.169	-0.016
H16	1.197	-1.201	-1.495
H17	-1.197	1.201	-1.495
H18	1.197	1.201	-1.495
H19	-1.197	-1.201	-1.495

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5352	1.5352	2.3793	2.3793	2.3793	2.3793	1.0919	1.0919	2.2438	2.2438	2.8159	2.8159	2.8159	2.8159	3.3387	3.3387	3.3387	3.3387
C2	1.5352		2.2546	1.5372	1.5372	2.4228	2.4228	2.2062	2.2062	1.0903	3.2964	2.1771	3.1637	3.1637	2.1771	3.1963	2.1912	2.1912	3.1963
C3	1.5352	2.2546		2.4228	2.4228	1.5372	1.5372	2.2062	2.2062	3.2964	1.0903	3.1637	2.1771	2.1771	3.1637	2.1912	3.1963	3.1963	2.1912
C4	2.3793	1.5372	2.4228		2.4920	2.9376	1.5555	3.3822	2.6464	2.2153	3.4036	1.0914	3.9408	2.1969	3.4489	2.2195	2.6748	1.0910	3.3000
C5	2.3793	1.5372	2.4228	2.4920		1.5555	2.9376	2.6464	3.3822	2.2153	3.4036	3.4489	2.1969	3.9408	1.0914	3.3000	1.0910	2.6748	2.2195
C6	2.3793	2.4228	1.5372	2.9376	1.5555		2.4920	2.6464	3.3822	3.4036	2.2153	3.9408	1.0914	3.4489	2.1969	2.6748	2.2195	3.3000	1.0910
C7	2.3793	2.4228	1.5372	1.5555	2.9376	2.4920		3.3822	2.6464	3.4036	2.2153	2.1969	3.4489	1.0914	3.9408	1.0910	3.3000	2.2195	2.6748
H8	1.0919	2.2062	2.2062	3.3822	2.6464	2.6464	3.3822		1.7800	2.6561	2.6561	3.8356	2.6582	3.8356	2.6582	4.2554	3.7213	4.2554	3.7213
H9	1.0919	2.2062	2.2062	2.6464	3.3822	3.3822	2.6464	1.7800		2.6561	2.6561	2.6582	3.8356	2.6582	3.8356	3.7213	4.2554	3.7213	4.2554
H10	2.2438	1.0903	3.2964	2.2153	2.2153	3.4036	3.4036	2.6561	2.6561		4.2925	2.4738	4.0189	4.0189	2.4738	4.1919	2.6950	2.6950	4.1919
H11	2.2438	3.2964	1.0903	3.4036	3.4036	2.2153	2.2153	2.6561	2.6561	4.2925		4.0189	2.4738	2.4738	4.0189	2.6950	4.1919	4.1919	2.6950
H12	2.8159	2.1771	3.1637	1.0914	3.4489	3.9408	2.1969	3.8356	2.6582	2.4738	4.0189		4.8898	2.3370	4.2952	2.9506	3.6570	1.7589	4.3573
H13	2.8159	3.1637	2.1771	3.9408	2.1969	1.0914	3.4489	2.6582	3.8356	4.0189	2.4738	4.8898		4.2952	2.3370	3.6570	2.9506	4.3573	1.7589
H14	2.8159	3.1637	2.1771	2.1969	3.9408	3.4489	1.0914	3.8356	2.6582	4.0189	2.4738	2.3370	4.2952		4.8898	1.7589	4.3573	2.9506	3.6570
H15	2.8159	2.1771	3.1637	3.4489	1.0914	2.1969	3.9408	2.6582	3.8356	2.4738	4.0189	4.2952	2.3370	4.8898		4.3573	1.7589	3.6570	2.9506
H16	3.3387	3.1963	2.1912	2.2195	3.3000	2.6748	1.0910	4.2554	3.7213	4.1919	2.6950	2.9506	3.6570	1.7589	4.3573		3.3905	2.4016	2.3933
H17	3.3387	2.1912	3.1963	2.6748	1.0910	2.2195	3.3000	3.7213	4.2554	2.6950	4.1919	3.6570	2.9506	4.3573	1.7589	3.3905		2.3933	2.4016
H18	3.3387	2.1912	3.1963	1.0910	2.6748	3.3000	2.2195	4.2554	3.7213	2.6950	4.1919	1.7589	4.3573	2.9506	3.6570	2.4016	2.3933		3.3905
H19	3.3387	3.1963	2.1912	3.3000	2.2195	1.0910	2.6748	3.7213	4.2554	4.1919	2.6950	4.3573	1.7589	3.6570	2.9506	2.3933	2.4016	3.3905

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.503	C1	C2	C5	101.503
C1	C2	H10	116.411	C1	C3	C6	101.503
C1	C3	C7	101.503	C1	C3	H11	116.411
C2	C1	C3	94.495	C2	C1	H8	113.158
C2	C1	H9	113.158	C2	C4	C7	103.143
C2	C4	H12	110.693	C2	C4	H18	111.843
C2	C5	C6	103.143	C2	C5	H15	110.693
C2	C5	H17	111.843	C3	C1	H8	113.158
C3	C1	H9	113.158	C3	C6	C5	103.143
C3	C6	H13	110.693	C3	C6	H19	111.843
C3	C7	C4	103.143	C3	C7	H14	110.693
C3	C7	H16	111.843	C4	C2	C5	108.298
C4	C2	H10	113.859	C4	C7	H14	110.981
C4	C7	H16	112.815	C5	C2	H10	113.859
C5	C6	H13	110.981	C5	C6	H19	112.815
C6	C3	C7	108.298	C6	C3	H11	113.859
C6	C5	H15	110.981	C6	C5	H17	112.815
C7	C3	H11	113.859	C7	C4	H12	110.981
C7	C4	H18	112.815	H8	C1	H9	109.193
H12	C4	H18	107.404	H13	C6	H19	107.404
H14	C7	H16	107.404	H15	C5	H17	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)