CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-273.119135
Energy at 298.15K
Nuclear repulsion energy	328.989688

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/6-31+G**

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

A	B	C
0.12440	0.10821	0.09342

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.127	0.339
C3	0.000	-1.127	0.339
C4	1.245	0.778	-0.491
C5	-1.245	0.778	-0.491
C6	-1.245	-0.778	-0.491
C7	1.245	-0.778	-0.491
H8	-0.890	0.000	2.013
H9	0.890	0.000	2.013
H10	0.000	2.145	0.727
H11	0.000	-2.145	0.727
H12	2.147	1.169	-0.017
H13	-2.147	-1.169	-0.017
H14	2.147	-1.169	-0.017
H15	-2.147	1.169	-0.017
H16	1.193	-1.200	-1.495
H17	-1.193	1.200	-1.495
H18	1.193	1.200	-1.495
H19	-1.193	-1.200	-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		1.5346	1.5346	2.3784	2.3784	2.3784	2.3784	1.0917	1.0917	2.2425	2.2425	2.8156	2.8156	2.8156	2.8156	3.3366	3.3366	3.3366	3.3366
C2	1.5346		2.2533	1.5363	1.5363	2.4218	2.4218	2.2057	2.2057	1.0900	3.2948	2.1763	3.1632	3.1632	2.1763	3.1935	2.1891	2.1891	3.1935
C3	1.5346	2.2533		2.4218	2.4218	1.5363	1.5363	2.2057	2.2057	3.2948	1.0900	3.1632	2.1763	2.1763	3.1632	2.1891	3.1935	3.1935	2.1891
C4	2.3784	1.5363	2.4218		2.4908	2.9366	1.5555	3.3812	2.6459	2.2143	3.4025	1.0910	3.9398	2.1973	3.4473	2.2185	2.6711	1.0908	3.2965
C5	2.3784	1.5363	2.4218	2.4908		1.5555	2.9366	2.6459	3.3812	2.2143	3.4025	3.4473	2.1973	3.9398	1.0910	3.2965	1.0908	2.6711	2.2185
C6	2.3784	2.4218	1.5363	2.9366	1.5555		2.4908	2.6459	3.3812	3.4025	2.2143	3.9398	1.0910	3.4473	2.1973	2.6711	2.2185	3.2965	1.0908
C7	2.3784	2.4218	1.5363	1.5555	2.9366	2.4908		3.3812	2.6459	3.4025	2.2143	2.1973	3.4473	1.0910	3.9398	1.0908	3.2965	2.2185	2.6711
H8	1.0917	2.2057	2.2057	3.3812	2.6459	2.6459	3.3812		1.7792	2.6548	2.6548	3.8350	2.6586	3.8350	2.6586	4.2529	3.7203	4.2529	3.7203
H9	1.0917	2.2057	2.2057	2.6459	3.3812	3.3812	2.6459	1.7792		2.6548	2.6548	2.6586	3.8350	2.6586	3.8350	3.7203	4.2529	3.7203	4.2529
H10	2.2425	1.0900	3.2948	2.2143	2.2143	3.4025	3.4025	2.6548	2.6548		4.2903	2.4725	4.0183	4.0183	2.4725	4.1891	2.6937	2.6937	4.1891
H11	2.2425	3.2948	1.0900	3.4025	3.4025	2.2143	2.2143	2.6548	2.6548	4.2903		4.0183	2.4725	2.4725	4.0183	2.6937	4.1891	4.1891	2.6937
H12	2.8156	2.1763	3.1632	1.0910	3.4473	3.9398	2.1973	3.8350	2.6586	2.4725	4.0183		4.8890	2.3387	4.2934	2.9507	3.6528	1.7595	4.3536
H13	2.8156	3.1632	2.1763	3.9398	2.1973	1.0910	3.4473	2.6586	3.8350	4.0183	2.4725	4.8890		4.2934	2.3387	3.6528	2.9507	4.3536	1.7595
H14	2.8156	3.1632	2.1763	2.1973	3.9398	3.4473	1.0910	3.8350	2.6586	4.0183	2.4725	2.3387	4.2934		4.8890	1.7595	4.3536	2.9507	3.6528
H15	2.8156	2.1763	3.1632	3.4473	1.0910	2.1973	3.9398	2.6586	3.8350	2.4725	4.0183	4.2934	2.3387	4.8890		4.3536	1.7595	3.6528	2.9507
H16	3.3366	3.1935	2.1891	2.2185	3.2965	2.6711	1.0908	4.2529	3.7203	4.1891	2.6937	2.9507	3.6528	1.7595	4.3536		3.3842	2.3991	2.3868
H17	3.3366	2.1891	3.1935	2.6711	1.0908	2.2185	3.2965	3.7203	4.2529	2.6937	4.1891	3.6528	2.9507	4.3536	1.7595	3.3842		2.3868	2.3991
H18	3.3366	2.1891	3.1935	1.0908	2.6711	3.2965	2.2185	4.2529	3.7203	2.6937	4.1891	1.7595	4.3536	2.9507	3.6528	2.3991	2.3868		3.3842
H19	3.3366	3.1935	2.1891	3.2965	2.2185	1.0908	2.6711	3.7203	4.2529	4.1891	2.6937	4.3536	1.7595	3.6528	2.9507	2.3868	2.3991	3.3842

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.522	C1	C2	C5	101.522
C1	C2	H10	116.371	C1	C3	C6	101.522
C1	C3	C7	101.522	C1	C3	H11	116.371
C2	C1	C3	94.476	C2	C1	H8	113.175
C2	C1	H9	113.175	C2	C4	C7	103.126
C2	C4	H12	110.714	C2	C4	H18	111.756
C2	C5	C6	103.126	C2	C5	H15	110.714
C2	C5	H17	111.756	C3	C1	H8	113.175
C3	C1	H9	113.175	C3	C6	C5	103.126
C3	C6	H13	110.714	C3	C6	H19	111.756
C3	C7	C4	103.126	C3	C7	H14	110.714
C3	C7	H16	111.756	C4	C2	C5	108.313
C4	C2	H10	113.857	C4	C7	H14	111.032
C4	C7	H16	112.749	C5	C2	H10	113.857
C5	C6	H13	111.032	C5	C6	H19	112.749
C6	C3	C7	108.313	C6	C3	H11	113.857
C6	C5	H15	111.032	C6	C5	H17	112.749
C7	C3	H11	113.857	C7	C4	H12	111.032
C7	C4	H18	112.749	H8	C1	H9	109.153
H12	C4	H18	107.496	H13	C6	H19	107.496
H14	C7	H16	107.496	H15	C5	H17	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)