CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-273.112253
Energy at 298.15K
Nuclear repulsion energy	326.515384

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/aug-cc-pVDZ

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

A	B	C
0.12247	0.10673	0.09214

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.136	0.341
C3	0.000	-1.136	0.341
C4	1.253	0.784	-0.495
C5	-1.253	0.784	-0.495
C6	-1.253	-0.784	-0.495
C7	1.253	-0.784	-0.495
H8	-0.901	0.000	2.028
H9	0.901	0.000	2.028
H10	0.000	2.162	0.738
H11	0.000	-2.162	0.738
H12	2.164	1.177	-0.015
H13	-2.164	-1.177	-0.015
H14	2.164	-1.177	-0.015
H15	-2.164	1.177	-0.015
H16	1.198	-1.208	-1.510
H17	-1.198	1.208	-1.510
H18	1.198	1.208	-1.510
H19	-1.198	-1.208	-1.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5460	1.5460	2.3953	2.3953	2.3953	2.3953	1.1033	1.1033	2.2588	2.2588	2.8363	2.8363	2.8363	2.8363	3.3630	3.3630	3.3630	3.3630
C2	1.5460		2.2710	1.5466	1.5466	2.4396	2.4396	2.2236	2.2236	1.1008	3.3217	2.1934	3.1873	3.1873	2.1934	3.2183	2.2066	2.2066	3.2183
C3	1.5460	2.2710		2.4396	2.4396	1.5466	1.5466	2.2236	2.2236	3.3217	1.1008	3.1873	2.1934	2.1934	3.1873	2.2066	3.2183	3.2183	2.2066
C4	2.3953	1.5466	2.4396		2.5054	2.9553	1.5673	3.4079	2.6647	2.2337	3.4304	1.1023	3.9684	2.2149	3.4724	2.2365	2.6868	1.1020	3.3176
C5	2.3953	1.5466	2.4396	2.5054		1.5673	2.9553	2.6647	3.4079	2.2337	3.4304	3.4724	2.2149	3.9684	1.1023	3.3176	1.1020	2.6868	2.2365
C6	2.3953	2.4396	1.5466	2.9553	1.5673		2.5054	2.6647	3.4079	3.4304	2.2337	3.9684	1.1023	3.4724	2.2149	2.6868	2.2365	3.3176	1.1020
C7	2.3953	2.4396	1.5466	1.5673	2.9553	2.5054		3.4079	2.6647	3.4304	2.2337	2.2149	3.4724	1.1023	3.9684	1.1020	3.3176	2.2365	2.6868
H8	1.1033	2.2236	2.2236	3.4079	2.6647	2.6647	3.4079		1.8013	2.6742	2.6742	3.8667	2.6750	3.8667	2.6750	4.2874	3.7503	4.2874	3.7503
H9	1.1033	2.2236	2.2236	2.6647	3.4079	3.4079	2.6647	1.8013		2.6742	2.6742	2.6750	3.8667	2.6750	3.8667	3.7503	4.2874	3.7503	4.2874
H10	2.2588	1.1008	3.3217	2.2337	2.2337	3.4304	3.4304	2.6742	2.6742		4.3249	2.4939	4.0502	4.0502	2.4939	4.2251	2.7202	2.7202	4.2251
H11	2.2588	3.3217	1.1008	3.4304	3.4304	2.2337	2.2337	2.6742	2.6742	4.3249		4.0502	2.4939	2.4939	4.0502	2.7202	4.2251	4.2251	2.7202
H12	2.8363	2.1934	3.1873	1.1023	3.4724	3.9684	2.2149	3.8667	2.6750	2.4939	4.0502		4.9268	2.3549	4.3276	2.9763	3.6796	1.7798	4.3852
H13	2.8363	3.1873	2.1934	3.9684	2.2149	1.1023	3.4724	2.6750	3.8667	4.0502	2.4939	4.9268		4.3276	2.3549	3.6796	2.9763	4.3852	1.7798
H14	2.8363	3.1873	2.1934	2.2149	3.9684	3.4724	1.1023	3.8667	2.6750	4.0502	2.4939	2.3549	4.3276		4.9268	1.7798	4.3852	2.9763	3.6796
H15	2.8363	2.1934	3.1873	3.4724	1.1023	2.2149	3.9684	2.6750	3.8667	2.4939	4.0502	4.3276	2.3549	4.9268		4.3852	1.7798	3.6796	2.9763
H16	3.3630	3.2183	2.2066	2.2365	3.3176	2.6868	1.1020	4.2874	3.7503	4.2251	2.7202	2.9763	3.6796	1.7798	4.3852		3.4035	2.4166	2.3966
H17	3.3630	2.2066	3.2183	2.6868	1.1020	2.2365	3.3176	3.7503	4.2874	2.7202	4.2251	3.6796	2.9763	4.3852	1.7798	3.4035		2.3966	2.4166
H18	3.3630	2.2066	3.2183	1.1020	2.6868	3.3176	2.2365	4.2874	3.7503	2.7202	4.2251	1.7798	4.3852	2.9763	3.6796	2.4166	2.3966		3.4035
H19	3.3630	3.2183	2.2066	3.3176	2.2365	1.1020	2.6868	3.7503	4.2874	4.2251	2.7202	4.3852	1.7798	3.6796	2.9763	2.3966	2.4166	3.4035

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.523	C1	C2	C5	101.523
C1	C2	H10	116.154	C1	C3	C6	101.523
C1	C3	C7	101.523	C1	C3	H11	116.154
C2	C1	C3	94.524	C2	C1	H8	113.075
C2	C1	H9	113.075	C2	C4	C7	103.150
C2	C4	H12	110.676	C2	C4	H18	111.743
C2	C5	C6	103.150	C2	C5	H15	110.676
C2	C5	H17	111.743	C3	C1	H8	113.075
C3	C1	H9	113.075	C3	C6	C5	103.150
C3	C6	H13	110.676	C3	C6	H19	111.743
C3	C7	C4	103.150	C3	C7	H14	110.676
C3	C7	H16	111.743	C4	C2	C5	108.185
C4	C2	H10	114.010	C4	C7	H14	110.932
C4	C7	H16	112.665	C5	C2	H10	114.010
C5	C6	H13	110.932	C5	C6	H19	112.665
C6	C3	C7	108.185	C6	C3	H11	114.010
C6	C5	H15	110.932	C6	C5	H17	112.665
C7	C3	H11	114.010	C7	C4	H12	110.932
C7	C4	H18	112.665	H8	C1	H9	109.445
H12	C4	H18	107.693	H13	C6	H19	107.693
H14	C7	H16	107.693	H15	C5	H17	107.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)