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	-272.590925
Energy at 298.15K	-272.605955
Nuclear repulsion energy	324.292814

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2974	89.85
2	A₁	3122	2966	0.27
3	A₁	3071	2917	1.85
4	A₁	3067	2914	48.37
5	A₁	1591	1511	0.44
6	A₁	1557	1480	6.16
7	A₁	1382	1313	1.19
8	A₁	1312	1247	0.93
9	A₁	1194	1134	1.23
10	A₁	1025	974	0.07
11	A₁	939	893	1.28
12	A₁	899	854	0.96
13	A₁	841	799	0.12
14	A₁	776	738	0.77
15	A₁	411	390	0.00
16	A₂	3102	2948	0.00
17	A₂	3057	2905	0.00
18	A₂	1558	1480	0.00
19	A₂	1368	1300	0.00
20	A₂	1334	1267	0.00
21	A₂	1277	1213	0.00
22	A₂	1174	1115	0.00
23	A₂	995	946	0.00
24	A₂	977	929	0.00
25	A₂	548	520	0.00
26	A₂	152	144	0.00
27	B₁	3133	2977	49.94
28	B₁	3122	2966	12.83
29	B₁	3069	2916	78.03
30	B₁	1570	1492	4.75
31	B₁	1395	1325	0.01
32	B₁	1262	1199	2.72
33	B₁	1167	1109	0.28
34	B₁	1068	1015	0.17
35	B₁	980	931	0.29
36	B₁	903	858	0.79
37	B₁	837	795	0.28
38	B₁	451	428	0.04
39	B₂	3114	2959	67.36
40	B₂	3105	2950	17.91
41	B₂	3057	2904	51.22
42	B₂	1569	1491	1.46
43	B₂	1383	1314	1.32
44	B₂	1340	1273	0.22
45	B₂	1303	1238	0.32
46	B₂	1205	1145	0.42
47	B₂	1118	1063	0.20
48	B₂	989	940	0.38
49	B₂	824	782	1.95
50	B₂	771	733	0.06
51	B₂	329	313	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39460.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 37491.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.12075	0.10495	0.09067

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	1.405
C2	0.000	1.145	0.344
C3	0.000	-1.145	0.344
C4	1.265	0.789	-0.499
C5	-1.265	0.789	-0.499
C6	-1.265	-0.789	-0.499
C7	1.265	-0.789	-0.499
H8	-0.897	0.000	2.041
H9	0.897	0.000	2.041
H10	0.000	2.171	0.733
H11	0.000	-2.171	0.733
H12	2.175	1.185	-0.023
H13	-2.175	-1.185	-0.023
H14	2.175	-1.185	-0.023
H15	-2.175	1.185	-0.023
H16	1.210	-1.213	-1.512
H17	-1.210	1.213	-1.512
H18	1.210	1.213	-1.512
H19	-1.210	-1.213	-1.512

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5607	1.5607	2.4183	2.4183	2.4183	2.4183	1.0997	1.0997	2.2732	2.2732	2.8592	2.8592	2.8592	2.8592	3.3829	3.3829	3.3829	3.3829
C2	1.5607		2.2894	1.5613	1.5613	2.4602	2.4602	2.2347	2.2347	1.0978	3.3388	2.2066	3.2084	3.2084	2.2066	3.2352	2.2168	2.2168	3.2352
C3	1.5607	2.2894		2.4602	2.4602	1.5613	1.5613	2.2347	2.2347	3.3388	1.0978	3.2084	2.2066	2.2066	3.2084	2.2168	3.2352	3.2352	2.2168
C4	2.4183	1.5613	2.4602		2.5309	2.9830	1.5789	3.4277	2.6846	2.2421	3.4473	1.1004	3.9955	2.2254	3.4961	2.2447	2.7079	1.0998	3.3409
C5	2.4183	1.5613	2.4602	2.5309		1.5789	2.9830	2.6846	3.4277	2.2421	3.4473	3.4961	2.2254	3.9955	1.1004	3.3409	1.0998	2.7079	2.2447
C6	2.4183	2.4602	1.5613	2.9830	1.5789		2.5309	2.6846	3.4277	3.4473	2.2421	3.9955	1.1004	3.4961	2.2254	2.7079	2.2447	3.3409	1.0998
C7	2.4183	2.4602	1.5613	1.5789	2.9830	2.5309		3.4277	2.6846	3.4473	2.2421	2.2254	3.4961	1.1004	3.9955	1.0998	3.3409	2.2447	2.7079
H8	1.0997	2.2347	2.2347	3.4277	2.6846	2.6846	3.4277		1.7947	2.6892	2.6892	3.8864	2.7010	3.8864	2.7010	4.3051	3.7672	4.3051	3.7672
H9	1.0997	2.2347	2.2347	2.6846	3.4277	3.4277	2.6846	1.7947		2.6892	2.6892	2.7010	3.8864	2.7010	3.8864	3.7672	4.3051	3.7672	4.3051
H10	2.2732	1.0978	3.3388	2.2421	2.2421	3.4473	3.4473	2.6892	2.6892		4.3429	2.5053	4.0704	4.0704	2.5053	4.2372	2.7244	2.7244	4.2372
H11	2.2732	3.3388	1.0978	3.4473	3.4473	2.2421	2.2421	2.6892	2.6892	4.3429		4.0704	2.5053	2.5053	4.0704	2.7244	4.2372	4.2372	2.7244
H12	2.8592	2.2066	3.2084	1.1004	3.4961	3.9955	2.2254	3.8864	2.7010	2.5053	4.0704		4.9544	2.3697	4.3509	2.9830	3.6985	1.7754	4.4074
H13	2.8592	3.2084	2.2066	3.9955	2.2254	1.1004	3.4961	2.7010	3.8864	4.0704	2.5053	4.9544		4.3509	2.3697	3.6985	2.9830	4.4074	1.7754
H14	2.8592	3.2084	2.2066	2.2254	3.9955	3.4961	1.1004	3.8864	2.7010	4.0704	2.5053	2.3697	4.3509		4.9544	1.7754	4.4074	2.9830	3.6985
H15	2.8592	2.2066	3.2084	3.4961	1.1004	2.2254	3.9955	2.7010	3.8864	2.5053	4.0704	4.3509	2.3697	4.9544		4.4074	1.7754	3.6985	2.9830
H16	3.3829	3.2352	2.2168	2.2447	3.3409	2.7079	1.0998	4.3051	3.7672	4.2372	2.7244	2.9830	3.6985	1.7754	4.4074		3.4256	2.4251	2.4194
H17	3.3829	2.2168	3.2352	2.7079	1.0998	2.2447	3.3409	3.7672	4.3051	2.7244	4.2372	3.6985	2.9830	4.4074	1.7754	3.4256		2.4194	2.4251
H18	3.3829	2.2168	3.2352	1.0998	2.7079	3.3409	2.2447	4.3051	3.7672	2.7244	4.2372	1.7754	4.4074	2.9830	3.6985	2.4251	2.4194		3.4256
H19	3.3829	3.2352	2.2168	3.3409	2.2447	1.0998	2.7079	3.7672	4.3051	4.2372	2.7244	4.4074	1.7754	3.6985	2.9830	2.4194	2.4251	3.4256

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.540	C1	C2	C5	101.540
C1	C2	H10	116.457	C1	C3	C6	101.540
C1	C3	C7	101.540	C1	C3	H11	116.457
C2	C1	C3	94.353	C2	C1	H8	113.137
C2	C1	H9	113.137	C2	C4	C7	103.150
C2	C4	H12	110.801	C2	C4	H18	111.649
C2	C5	C6	103.150	C2	C5	H15	110.801
C2	C5	H17	111.649	C3	C1	H8	113.137
C3	C1	H9	113.137	C3	C6	C5	103.150
C3	C6	H13	110.801	C3	C6	H19	111.649
C3	C7	C4	103.150	C3	C7	H14	110.801
C3	C7	H16	111.649	C4	C2	C5	108.285
C4	C2	H10	113.814	C4	C7	H14	111.057
C4	C7	H16	112.624	C5	C2	H10	113.814
C5	C6	H13	111.057	C5	C6	H19	112.624
C6	C3	C7	108.285	C6	C3	H11	113.814
C6	C5	H15	111.057	C6	C5	H17	112.624
C7	C3	H11	113.814	C7	C4	H12	111.057
C7	C4	H18	112.624	H8	C1	H9	109.373
H12	C4	H18	107.591	H13	C6	H19	107.591
H14	C7	H16	107.591	H15	C5	H17	107.591

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)