CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-273.109931
Energy at 298.15K
Nuclear repulsion energy	329.255467

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=FULL/6-31G**

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

A	B	C
0.12460	0.10839	0.09358

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.379
C2	0.000	1.126	0.339
C3	0.000	-1.126	0.339
C4	1.244	0.777	-0.491
C5	-1.244	0.777	-0.491
C6	-1.244	-0.777	-0.491
C7	1.244	-0.777	-0.491
H8	-0.889	0.000	2.011
H9	0.889	0.000	2.011
H10	0.000	2.144	0.726
H11	0.000	-2.144	0.726
H12	2.145	1.167	-0.017
H13	-2.145	-1.167	-0.017
H14	2.145	-1.167	-0.017
H15	-2.145	1.167	-0.017
H16	1.194	-1.199	-1.494
H17	-1.194	1.199	-1.494
H18	1.194	1.199	-1.494
H19	-1.194	-1.199	-1.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5333	1.5333	2.3765	2.3765	2.3765	2.3765	1.0908	1.0908	2.2411	2.2411	2.8128	2.8128	2.8128	2.8128	3.3348	3.3348	3.3348	3.3348
C2	1.5333		2.2518	1.5353	1.5353	2.4199	2.4199	2.2037	2.2037	1.0892	3.2926	2.1746	3.1600	3.1600	2.1746	3.1924	2.1886	2.1886	3.1924
C3	1.5333	2.2518		2.4199	2.4199	1.5353	1.5353	2.2037	2.2037	3.2926	1.0892	3.1600	2.1746	2.1746	3.1600	2.1886	3.1924	3.1924	2.1886
C4	2.3765	1.5353	2.4199		2.4883	2.9335	1.5537	3.3784	2.6436	2.2129	3.3998	1.0903	3.9358	2.1944	3.4443	2.2169	2.6704	1.0899	3.2951
C5	2.3765	1.5353	2.4199	2.4883		1.5537	2.9335	2.6436	3.3784	2.2129	3.3998	3.4443	2.1944	3.9358	1.0903	3.2951	1.0899	2.6704	2.2169
C6	2.3765	2.4199	1.5353	2.9335	1.5537		2.4883	2.6436	3.3784	3.3998	2.2129	3.9358	1.0903	3.4443	2.1944	2.6704	2.2169	3.2951	1.0899
C7	2.3765	2.4199	1.5353	1.5537	2.9335	2.4883		3.3784	2.6436	3.3998	2.2129	2.1944	3.4443	1.0903	3.9358	1.0899	3.2951	2.2169	2.6704
H8	1.0908	2.2037	2.2037	3.3784	2.6436	2.6436	3.3784		1.7781	2.6529	2.6529	3.8315	2.6556	3.8315	2.6556	4.2504	3.7174	4.2504	3.7174
H9	1.0908	2.2037	2.2037	2.6436	3.3784	3.3784	2.6436	1.7781		2.6529	2.6529	2.6556	3.8315	2.6556	3.8315	3.7174	4.2504	3.7174	4.2504
H10	2.2411	1.0892	3.2926	2.2129	2.2129	3.3998	3.3998	2.6529	2.6529		4.2876	2.4712	4.0144	4.0144	2.4712	4.1872	2.6922	2.6922	4.1872
H11	2.2411	3.2926	1.0892	3.3998	3.3998	2.2129	2.2129	2.6529	2.6529	4.2876		4.0144	2.4712	2.4712	4.0144	2.6922	4.1872	4.1872	2.6922
H12	2.8128	2.1746	3.1600	1.0903	3.4443	3.9358	2.1944	3.8315	2.6556	2.4712	4.0144		4.8841	2.3343	4.2901	2.9474	3.6517	1.7572	4.3513
H13	2.8128	3.1600	2.1746	3.9358	2.1944	1.0903	3.4443	2.6556	3.8315	4.0144	2.4712	4.8841		4.2901	2.3343	3.6517	2.9474	4.3513	1.7572
H14	2.8128	3.1600	2.1746	2.1944	3.9358	3.4443	1.0903	3.8315	2.6556	4.0144	2.4712	2.3343	4.2901		4.8841	1.7572	4.3513	2.9474	3.6517
H15	2.8128	2.1746	3.1600	3.4443	1.0903	2.1944	3.9358	2.6556	3.8315	2.4712	4.0144	4.2901	2.3343	4.8841		4.3513	1.7572	3.6517	2.9474
H16	3.3348	3.1924	2.1886	2.2169	3.2951	2.6704	1.0899	4.2504	3.7174	4.1872	2.6922	2.9474	3.6517	1.7572	4.3513		3.3850	2.3986	2.3885
H17	3.3348	2.1886	3.1924	2.6704	1.0899	2.2169	3.2951	3.7174	4.2504	2.6922	4.1872	3.6517	2.9474	4.3513	1.7572	3.3850		2.3885	2.3986
H18	3.3348	2.1886	3.1924	1.0899	2.6704	3.2951	2.2169	4.2504	3.7174	2.6922	4.1872	1.7572	4.3513	2.9474	3.6517	2.3986	2.3885		3.3850
H19	3.3348	3.1924	2.1886	3.2951	2.2169	1.0899	2.6704	3.7174	4.2504	4.1872	2.6922	4.3513	1.7572	3.6517	2.9474	2.3885	2.3986	3.3850

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.514	C1	C2	C5	101.514
C1	C2	H10	116.398	C1	C3	C6	101.514
C1	C3	C7	101.514	C1	C3	H11	116.398
C2	C1	C3	94.498	C2	C1	H8	113.159
C2	C1	H9	113.159	C2	C4	C7	103.142
C2	C4	H12	110.699	C2	C4	H18	111.839
C2	C5	C6	103.142	C2	C5	H15	110.699
C2	C5	H17	111.839	C3	C1	H8	113.159
C3	C1	H9	113.159	C3	C6	C5	103.142
C3	C6	H13	110.699	C3	C6	H19	111.839
C3	C7	C4	103.142	C3	C7	H14	110.699
C3	C7	H16	111.839	C4	C2	C5	108.262
C4	C2	H10	113.872	C4	C7	H14	110.978
C4	C7	H16	112.806	C5	C2	H10	113.872
C5	C6	H13	110.978	C5	C6	H19	112.806
C6	C3	C7	108.262	C6	C3	H11	113.872
C6	C5	H15	110.978	C6	C5	H17	112.806
C7	C3	H11	113.872	C7	C4	H12	110.978
C7	C4	H18	112.806	H8	C1	H9	109.188
H12	C4	H18	107.415	H13	C6	H19	107.415
H14	C7	H16	107.415	H15	C5	H17	107.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)