CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-273.037985
Energy at 298.15K	-273.053069
HF Energy	-272.059979
Nuclear repulsion energy	327.626935

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2974	81.54
2	A₁	3132	2964	1.28
3	A₁	3090	2925	5.84
4	A₁	3085	2920	41.16
5	A₁	1583	1499	0.23
6	A₁	1550	1467	5.67
7	A₁	1395	1321	1.54
8	A₁	1337	1266	0.62
9	A₁	1198	1134	1.29
10	A₁	1046	990	0.06
11	A₁	965	913	0.98
12	A₁	914	865	0.94
13	A₁	850	804	0.00
14	A₁	787	745	0.78
15	A₁	414	392	0.00
16	A₂	3118	2951	0.00
17	A₂	3079	2915	0.00
18	A₂	1541	1459	0.00
19	A₂	1383	1309	0.00
20	A₂	1341	1269	0.00
21	A₂	1274	1205	0.00
22	A₂	1171	1109	0.00
23	A₂	1004	951	0.00
24	A₂	984	932	0.00
25	A₂	554	524	0.00
26	A₂	153	145	0.00
27	B₁	3139	2971	56.49
28	B₁	3134	2966	1.23
29	B₁	3089	2924	70.87
30	B₁	1562	1478	4.93
31	B₁	1396	1321	0.02
32	B₁	1295	1226	2.23
33	B₁	1161	1099	0.14
34	B₁	1076	1019	0.02
35	B₁	1002	948	0.72
36	B₁	934	884	0.61
37	B₁	826	782	0.26
38	B₁	460	435	0.02
39	B₂	3127	2960	60.93
40	B₂	3121	2954	22.88
41	B₂	3080	2915	45.59
42	B₂	1553	1470	1.48
43	B₂	1389	1315	1.35
44	B₂	1327	1256	0.03
45	B₂	1314	1244	0.73
46	B₂	1235	1169	0.23
47	B₂	1121	1061	0.13
48	B₂	997	943	0.43
49	B₂	852	806	1.63
50	B₂	790	748	0.04
51	B₂	341	323	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39705.5 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 37581.3 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 CCD/6-31G*

A	B	C
0.12355	0.10727	0.09262

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.385
C2	0.000	1.130	0.338
C3	0.000	-1.130	0.338
C4	1.253	0.780	-0.492
C5	-1.253	0.780	-0.492
C6	-1.253	-0.780	-0.492
C7	1.253	-0.780	-0.492
H8	-0.893	0.000	2.024
H9	0.893	0.000	2.024
H10	0.000	2.154	0.729
H11	0.000	-2.154	0.729
H12	2.159	1.174	-0.015
H13	-2.159	-1.174	-0.015
H14	2.159	-1.174	-0.015
H15	-2.159	1.174	-0.015
H16	1.208	-1.206	-1.502
H17	-1.208	1.206	-1.502
H18	1.208	1.206	-1.502
H19	-1.208	-1.206	-1.502

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5403	1.5403	2.3875	2.3875	2.3875	2.3875	1.0981	1.0981	2.2519	2.2519	2.8284	2.8284	2.8284	2.8284	3.3539	3.3539	3.3539	3.3539
C2	1.5403		2.2605	1.5432	1.5432	2.4308	2.4308	2.2170	2.2170	1.0963	3.3079	2.1884	3.1777	3.1777	2.1884	3.2103	2.2029	2.2029	3.2103
C3	1.5403	2.2605		2.4308	2.4308	1.5432	1.5432	2.2170	2.2170	3.3079	1.0963	3.1777	2.1884	2.1884	3.1777	2.2029	3.2103	3.2103	2.2029
C4	2.3875	1.5432	2.4308		2.5055	2.9517	1.5605	3.3973	2.6582	2.2248	3.4166	1.0977	3.9611	2.2068	3.4677	2.2290	2.6940	1.0972	3.3200
C5	2.3875	1.5432	2.4308	2.5055		1.5605	2.9517	2.6582	3.3973	2.2248	3.4166	3.4677	2.2068	3.9611	1.0977	3.3200	1.0972	2.6940	2.2290
C6	2.3875	2.4308	1.5432	2.9517	1.5605		2.5055	2.6582	3.3973	3.4166	2.2248	3.9611	1.0977	3.4677	2.2068	2.6940	2.2290	3.3200	1.0972
C7	2.3875	2.4308	1.5432	1.5605	2.9517	2.5055		3.3973	2.6582	3.4166	2.2248	2.2068	3.4677	1.0977	3.9611	1.0972	3.3200	2.2290	2.6940
H8	1.0981	2.2170	2.2170	3.3973	2.6582	2.6582	3.3973		1.7862	2.6673	2.6673	3.8536	2.6714	3.8536	2.6714	4.2780	3.7397	4.2780	3.7397
H9	1.0981	2.2170	2.2170	2.6582	3.3973	3.3973	2.6582	1.7862		2.6673	2.6673	2.6714	3.8536	2.6714	3.8536	3.7397	4.2780	3.7397	4.2780
H10	2.2519	1.0963	3.3079	2.2248	2.2248	3.4166	3.4166	2.6673	2.6673		4.3089	2.4853	4.0369	4.0369	2.4853	4.2111	2.7089	2.7089	4.2111
H11	2.2519	3.3079	1.0963	3.4166	3.4166	2.2248	2.2248	2.6673	2.6673	4.3089		4.0369	2.4853	2.4853	4.0369	2.7089	4.2111	4.2111	2.7089
H12	2.8284	2.1884	3.1777	1.0977	3.4677	3.9611	2.2068	3.8536	2.6714	2.4853	4.0369		4.9159	2.3486	4.3186	2.9638	3.6815	1.7659	4.3840
H13	2.8284	3.1777	2.1884	3.9611	2.2068	1.0977	3.4677	2.6714	3.8536	4.0369	2.4853	4.9159		4.3186	2.3486	3.6815	2.9638	4.3840	1.7659
H14	2.8284	3.1777	2.1884	2.2068	3.9611	3.4677	1.0977	3.8536	2.6714	4.0369	2.4853	2.3486	4.3186		4.9159	1.7659	4.3840	2.9638	3.6815
H15	2.8284	2.1884	3.1777	3.4677	1.0977	2.2068	3.9611	2.6714	3.8536	2.4853	4.0369	4.3186	2.3486	4.9159		4.3840	1.7659	3.6815	2.9638
H16	3.3539	3.2103	2.2029	2.2290	3.3200	2.6940	1.0972	4.2780	3.7397	4.2111	2.7089	2.9638	3.6815	1.7659	4.3840		3.4145	2.4125	2.4163
H17	3.3539	2.2029	3.2103	2.6940	1.0972	2.2290	3.3200	3.7397	4.2780	2.7089	4.2111	3.6815	2.9638	4.3840	1.7659	3.4145		2.4163	2.4125
H18	3.3539	2.2029	3.2103	1.0972	2.6940	3.3200	2.2290	4.2780	3.7397	2.7089	4.2111	1.7659	4.3840	2.9638	3.6815	2.4125	2.4163		3.4145
H19	3.3539	3.2103	2.2029	3.3200	2.2290	1.0972	2.6940	3.7397	4.2780	4.2111	2.7089	4.3840	1.7659	3.6815	2.9638	2.4163	2.4125	3.4145

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.484	C1	C2	C5	101.484
C1	C2	H10	116.308	C1	C3	C6	101.484
C1	C3	C7	101.484	C1	C3	H11	116.308
C2	C1	C3	94.411	C2	C1	H8	113.282
C2	C1	H9	113.282	C2	C4	C7	103.110
C2	C4	H12	110.795	C2	C4	H18	111.979
C2	C5	C6	103.110	C2	C5	H15	110.795
C2	C5	H17	111.979	C3	C1	H8	113.282
C3	C1	H9	113.282	C3	C6	C5	103.110
C3	C6	H13	110.795	C3	C6	H19	111.979
C3	C7	C4	103.110	C3	C7	H14	110.795
C3	C7	H16	111.979	C4	C2	C5	108.547
C4	C2	H10	113.818	C4	C7	H14	111.037
C4	C7	H16	112.848	C5	C2	H10	113.818
C5	C6	H13	111.037	C5	C6	H19	112.848
C6	C3	C7	108.547	C6	C3	H11	113.818
C6	C5	H15	111.037	C6	C5	H17	112.848
C7	C3	H11	113.818	C7	C4	H12	111.037
C7	C4	H18	112.848	H8	C1	H9	108.846
H12	C4	H18	107.131	H13	C6	H19	107.131
H14	C7	H16	107.131	H15	C5	H17	107.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)