CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-273.085879
Energy at 298.15K
Nuclear repulsion energy	327.270939

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVDZ

A	B	C
0.12315	0.10723	0.09263

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.387
C2	0.000	1.132	0.340
C3	0.000	-1.132	0.340
C4	1.249	0.780	-0.493
C5	-1.249	0.780	-0.493
C6	-1.249	-0.780	-0.493
C7	1.249	-0.780	-0.493
H8	-0.900	0.000	2.025
H9	0.900	0.000	2.025
H10	0.000	2.160	0.733
H11	0.000	-2.160	0.733
H12	2.161	1.176	-0.014
H13	-2.161	-1.176	-0.014
H14	2.161	-1.176	-0.014
H15	-2.161	1.176	-0.014
H16	1.197	-1.208	-1.508
H17	-1.197	1.208	-1.508
H18	1.197	1.208	-1.508
H19	-1.197	-1.208	-1.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5414	1.5414	2.3886	2.3886	2.3886	2.3886	1.1033	1.1033	2.2570	2.2570	2.8309	2.8309	2.8309	2.8309	3.3576	3.3576	3.3576	3.3576
C2	1.5414		2.2633	1.5425	1.5425	2.4315	2.4315	2.2202	2.2202	1.1010	3.3152	2.1900	3.1808	3.1808	2.1900	3.2133	2.2035	2.2035	3.2133
C3	1.5414	2.2633		2.4315	2.4315	1.5425	1.5425	2.2202	2.2202	3.3152	1.1010	3.1808	2.1900	2.1900	3.1808	2.2035	3.2133	3.2133	2.2035
C4	2.3886	1.5425	2.4315		2.4988	2.9463	1.5609	3.4017	2.6596	2.2290	3.4223	1.1027	3.9603	2.2104	3.4661	2.2333	2.6832	1.1024	3.3123
C5	2.3886	1.5425	2.4315	2.4988		1.5609	2.9463	2.6596	3.4017	2.2290	3.4223	3.4661	2.2104	3.9603	1.1027	3.3123	1.1024	2.6832	2.2333
C6	2.3886	2.4315	1.5425	2.9463	1.5609		2.4988	2.6596	3.4017	3.4223	2.2290	3.9603	1.1027	3.4661	2.2104	2.6832	2.2333	3.3123	1.1024
C7	2.3886	2.4315	1.5425	1.5609	2.9463	2.4988		3.4017	2.6596	3.4223	2.2290	2.2104	3.4661	1.1027	3.9603	1.1024	3.3123	2.2333	2.6832
H8	1.1033	2.2202	2.2202	3.4017	2.6596	2.6596	3.4017		1.7999	2.6732	2.6732	3.8612	2.6704	3.8612	2.6704	4.2827	3.7458	4.2827	3.7458
H9	1.1033	2.2202	2.2202	2.6596	3.4017	3.4017	2.6596	1.7999		2.6732	2.6732	2.6704	3.8612	2.6704	3.8612	3.7458	4.2827	3.7458	4.2827
H10	2.2570	1.1010	3.3152	2.2290	2.2290	3.4223	3.4223	2.6732	2.6732		4.3204	2.4892	4.0441	4.0441	2.4892	4.2193	2.7132	2.7132	4.2193
H11	2.2570	3.3152	1.1010	3.4223	3.4223	2.2290	2.2290	2.6732	2.6732	4.3204		4.0441	2.4892	2.4892	4.0441	2.7132	4.2193	4.2193	2.7132
H12	2.8309	2.1900	3.1808	1.1027	3.4661	3.9603	2.2104	3.8612	2.6704	2.4892	4.0441		4.9196	2.3513	4.3213	2.9735	3.6754	1.7776	4.3807
H13	2.8309	3.1808	2.1900	3.9603	2.2104	1.1027	3.4661	2.6704	3.8612	4.0441	2.4892	4.9196		4.3213	2.3513	3.6754	2.9735	4.3807	1.7776
H14	2.8309	3.1808	2.1900	2.2104	3.9603	3.4661	1.1027	3.8612	2.6704	4.0441	2.4892	2.3513	4.3213		4.9196	1.7776	4.3807	2.9735	3.6754
H15	2.8309	2.1900	3.1808	3.4661	1.1027	2.2104	3.9603	2.6704	3.8612	2.4892	4.0441	4.3213	2.3513	4.9196		4.3807	1.7776	3.6754	2.9735
H16	3.3576	3.2133	2.2035	2.2333	3.3123	2.6832	1.1024	4.2827	3.7458	4.2193	2.7132	2.9735	3.6754	1.7776	4.3807		3.4022	2.4166	2.3948
H17	3.3576	2.2035	3.2133	2.6832	1.1024	2.2333	3.3123	3.7458	4.2827	2.7132	4.2193	3.6754	2.9735	4.3807	1.7776	3.4022		2.3948	2.4166
H18	3.3576	2.2035	3.2133	1.1024	2.6832	3.3123	2.2333	4.2827	3.7458	2.7132	4.2193	1.7776	4.3807	2.9735	3.6754	2.4166	2.3948		3.4022
H19	3.3576	3.2133	2.2035	3.3123	2.2333	1.1024	2.6832	3.7458	4.2827	4.2193	2.7132	4.3807	1.7776	3.6754	2.9735	2.3948	2.4166	3.4022

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.525	C1	C2	C5	101.525
C1	C2	H10	116.340	C1	C3	C6	101.525
C1	C3	C7	101.525	C1	C3	H11	116.340
C2	C1	C3	94.472	C2	C1	H8	113.128
C2	C1	H9	113.128	C2	C4	C7	103.160
C2	C4	H12	110.676	C2	C4	H18	111.767
C2	C5	C6	103.160	C2	C5	H15	110.676
C2	C5	H17	111.767	C3	C1	H8	113.128
C3	C1	H9	113.128	C3	C6	C5	103.160
C3	C6	H13	110.676	C3	C6	H19	111.767
C3	C7	C4	103.160	C3	C7	H14	110.676
C3	C7	H16	111.767	C4	C2	C5	108.193
C4	C2	H10	113.919	C4	C7	H14	110.999
C4	C7	H16	112.835	C5	C2	H10	113.919
C5	C6	H13	110.999	C5	C6	H19	112.835
C6	C3	C7	108.193	C6	C3	H11	113.919
C6	C5	H15	110.999	C6	C5	H17	112.835
C7	C3	H11	113.919	C7	C4	H12	110.999
C7	C4	H18	112.835	H8	C1	H9	109.311
H12	C4	H18	107.439	H13	C6	H19	107.439
H14	C7	H16	107.439	H15	C5	H17	107.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)