CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-273.207050
Energy at 298.15K
Nuclear repulsion energy	328.518524

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
0.12411	0.10797	0.09316

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.128	0.338
C3	0.000	-1.128	0.338
C4	1.247	0.778	-0.491
C5	-1.247	0.778	-0.491
C6	-1.247	-0.778	-0.491
C7	1.247	-0.778	-0.491
H8	-0.892	0.000	2.016
H9	0.892	0.000	2.016
H10	0.000	2.150	0.731
H11	0.000	-2.150	0.731
H12	2.150	1.171	-0.015
H13	-2.150	-1.171	-0.015
H14	2.150	-1.171	-0.015
H15	-2.150	1.171	-0.015
H16	1.199	-1.204	-1.498
H17	-1.199	1.204	-1.498
H18	1.199	1.204	-1.498
H19	-1.199	-1.204	-1.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5358	1.5358	2.3794	2.3794	2.3794	2.3794	1.0954	1.0954	2.2454	2.2454	2.8181	2.8181	2.8181	2.8181	3.3423	3.3423	3.3423	3.3423
C2	1.5358		2.2568	1.5376	1.5376	2.4245	2.4245	2.2097	2.2097	1.0942	3.3015	2.1796	3.1681	3.1681	2.1796	3.2013	2.1944	2.1944	3.2013
C3	1.5358	2.2568		2.4245	2.4245	1.5376	1.5376	2.2097	2.2097	3.3015	1.0942	3.1681	2.1796	2.1796	3.1681	2.1944	3.2013	3.2013	2.1944
C4	2.3794	1.5376	2.4245		2.4932	2.9394	1.5569	3.3859	2.6485	2.2200	3.4091	1.0946	3.9456	2.2011	3.4527	2.2239	2.6785	1.0943	3.3049
C5	2.3794	1.5376	2.4245	2.4932		1.5569	2.9394	2.6485	3.3859	2.2200	3.4091	3.4527	2.2011	3.9456	1.0946	3.3049	1.0943	2.6785	2.2239
C6	2.3794	2.4245	1.5376	2.9394	1.5569		2.4932	2.6485	3.3859	3.4091	2.2200	3.9456	1.0946	3.4527	2.2011	2.6785	2.2239	3.3049	1.0943
C7	2.3794	2.4245	1.5376	1.5569	2.9394	2.4932		3.3859	2.6485	3.4091	2.2200	2.2011	3.4527	1.0946	3.9456	1.0943	3.3049	2.2239	2.6785
H8	1.0954	2.2097	2.2097	3.3859	2.6485	2.6485	3.3859		1.7846	2.6582	2.6582	3.8408	2.6601	3.8408	2.6601	4.2623	3.7268	4.2623	3.7268
H9	1.0954	2.2097	2.2097	2.6485	3.3859	3.3859	2.6485	1.7846		2.6582	2.6582	2.6601	3.8408	2.6601	3.8408	3.7268	4.2623	3.7268	4.2623
H10	2.2454	1.0942	3.3015	2.2200	2.2200	3.4091	3.4091	2.6582	2.6582		4.2992	2.4776	4.0259	4.0259	2.4776	4.2014	2.7023	2.7023	4.2014
H11	2.2454	3.3015	1.0942	3.4091	3.4091	2.2200	2.2200	2.6582	2.6582	4.2992		4.0259	2.4776	2.4776	4.0259	2.7023	4.2014	4.2014	2.7023
H12	2.8181	2.1796	3.1681	1.0946	3.4527	3.9456	2.2011	3.8408	2.6601	2.4776	4.0259		4.8973	2.3422	4.3009	2.9575	3.6631	1.7629	4.3654
H13	2.8181	3.1681	2.1796	3.9456	2.2011	1.0946	3.4527	2.6601	3.8408	4.0259	2.4776	4.8973		4.3009	2.3422	3.6631	2.9575	4.3654	1.7629
H14	2.8181	3.1681	2.1796	2.2011	3.9456	3.4527	1.0946	3.8408	2.6601	4.0259	2.4776	2.3422	4.3009		4.8973	1.7629	4.3654	2.9575	3.6631
H15	2.8181	2.1796	3.1681	3.4527	1.0946	2.2011	3.9456	2.6601	3.8408	2.4776	4.0259	4.3009	2.3422	4.8973		4.3654	1.7629	3.6631	2.9575
H16	3.3423	3.2013	2.1944	2.2239	3.3049	2.6785	1.0943	4.2623	3.7268	4.2014	2.7023	2.9575	3.6631	1.7629	4.3654		3.3974	2.4074	2.3973
H17	3.3423	2.1944	3.2013	2.6785	1.0943	2.2239	3.3049	3.7268	4.2623	2.7023	4.2014	3.6631	2.9575	4.3654	1.7629	3.3974		2.3973	2.4074
H18	3.3423	2.1944	3.2013	1.0943	2.6785	3.3049	2.2239	4.2623	3.7268	2.7023	4.2014	1.7629	4.3654	2.9575	3.6631	2.4074	2.3973		3.3974
H19	3.3423	3.2013	2.1944	3.3049	2.2239	1.0943	2.6785	3.7268	4.2623	4.2014	2.7023	4.3654	1.7629	3.6631	2.9575	2.3973	2.4074	3.3974

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.462	C1	C2	C5	101.462
C1	C2	H10	116.232	C1	C3	C6	101.462
C1	C3	C7	101.462	C1	C3	H11	116.232
C2	C1	C3	94.564	C2	C1	H8	113.171
C2	C1	H9	113.171	C2	C4	C7	103.154
C2	C4	H12	110.674	C2	C4	H18	111.868
C2	C5	C6	103.154	C2	C5	H15	110.674
C2	C5	H17	111.868	C3	C1	H8	113.171
C3	C1	H9	113.171	C3	C6	C5	103.154
C3	C6	H13	110.674	C3	C6	H19	111.868
C3	C7	C4	103.154	C3	C7	H14	110.674
C3	C7	H16	111.868	C4	C2	C5	108.332
C4	C2	H10	113.961	C4	C7	H14	111.021
C4	C7	H16	112.868	C5	C2	H10	113.961
C5	C6	H13	111.021	C5	C6	H19	112.868
C6	C3	C7	108.332	C6	C3	H11	113.961
C6	C5	H15	111.021	C6	C5	H17	112.868
C7	C3	H11	113.961	C7	C4	H12	111.021
C7	C4	H18	112.868	H8	C1	H9	109.096
H12	C4	H18	107.300	H13	C6	H19	107.300
H14	C7	H16	107.300	H15	C5	H17	107.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)