CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-273.044690
Energy at 298.15K	-273.059757
HF Energy	-272.059885
Nuclear repulsion energy	327.531281

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2957	88.12
2	A₁	3123	2949	0.47
3	A₁	3082	2910	7.09
4	A₁	3075	2904	41.42
5	A₁	1581	1493	0.20
6	A₁	1547	1461	5.31
7	A₁	1392	1314	1.35
8	A₁	1334	1260	0.62
9	A₁	1196	1129	1.23
10	A₁	1043	985	0.06
11	A₁	962	908	0.95
12	A₁	912	861	0.89
13	A₁	848	801	0.01
14	A₁	785	742	0.73
15	A₁	413	390	0.00
16	A₂	3106	2933	0.00
17	A₂	3070	2899	0.00
18	A₂	1538	1452	0.00
19	A₂	1379	1302	0.00
20	A₂	1338	1263	0.00
21	A₂	1271	1200	0.00
22	A₂	1169	1104	0.00
23	A₂	1001	945	0.00
24	A₂	982	928	0.00
25	A₂	553	522	0.00
26	A₂	152	143	0.00
27	B₁	3128	2954	60.26
28	B₁	3122	2948	0.37
29	B₁	3080	2909	74.87
30	B₁	1559	1472	4.53
31	B₁	1393	1315	0.06
32	B₁	1291	1219	2.09
33	B₁	1159	1094	0.14
34	B₁	1073	1014	0.03
35	B₁	999	944	0.65
36	B₁	931	879	0.59
37	B₁	825	779	0.23
38	B₁	459	434	0.03
39	B₂	3118	2944	72.82
40	B₂	3110	2936	16.60
41	B₂	3070	2899	46.18
42	B₂	1551	1464	1.26
43	B₂	1386	1309	1.12
44	B₂	1324	1250	0.03
45	B₂	1311	1238	0.68
46	B₂	1232	1164	0.24
47	B₂	1119	1057	0.13
48	B₂	994	939	0.41
49	B₂	849	802	1.55
50	B₂	789	745	0.04
51	B₂	340	321	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39595.9 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 37390.4 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 CCSD/6-31G*

A	B	C
0.12350	0.10720	0.09257

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

Geometric Data calculated at CCSD/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	0.339
C3	0.000	-1.130	0.339
C4	1.251	0.780	-0.492
C5	-1.251	0.780	-0.492
C6	-1.251	-0.780	-0.492
C7	1.251	-0.780	-0.492
H8	-0.894	0.000	2.023
H9	0.894	0.000	2.023
H10	0.000	2.155	0.730
H11	0.000	-2.155	0.730
H12	2.157	1.174	-0.015
H13	-2.157	-1.174	-0.015
H14	2.157	-1.174	-0.015
H15	-2.157	1.174	-0.015
H16	1.203	-1.205	-1.503
H17	-1.203	1.205	-1.503
H18	1.203	1.205	-1.503
H19	-1.203	-1.205	-1.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5397	1.5397	2.3864	2.3864	2.3864	2.3864	1.0984	1.0984	2.2522	2.2522	2.8269	2.8269	2.8269	2.8269	3.3521	3.3521	3.3521	3.3521
C2	1.5397		2.2609	1.5420	1.5420	2.4301	2.4301	2.2162	2.2162	1.0965	3.3086	2.1865	3.1767	3.1767	2.1865	3.2085	2.2014	2.2014	3.2085
C3	1.5397	2.2609		2.4301	2.4301	1.5420	1.5420	2.2162	2.2162	3.3086	1.0965	3.1767	2.1865	2.1865	3.1767	2.2014	3.2085	3.2085	2.2014
C4	2.3864	1.5420	2.4301		2.5011	2.9478	1.5602	3.3960	2.6573	2.2244	3.4164	1.0980	3.9574	2.2069	3.4636	2.2281	2.6871	1.0976	3.3136
C5	2.3864	1.5420	2.4301	2.5011		1.5602	2.9478	2.6573	3.3960	2.2244	3.4164	3.4636	2.2069	3.9574	1.0980	3.3136	1.0976	2.6871	2.2281
C6	2.3864	2.4301	1.5420	2.9478	1.5602		2.5011	2.6573	3.3960	3.4164	2.2244	3.9574	1.0980	3.4636	2.2069	2.6871	2.2281	3.3136	1.0976
C7	2.3864	2.4301	1.5420	1.5602	2.9478	2.5011		3.3960	2.6573	3.4164	2.2244	2.2069	3.4636	1.0980	3.9574	1.0976	3.3136	2.2281	2.6871
H8	1.0984	2.2162	2.2162	3.3960	2.6573	2.6573	3.3960		1.7878	2.6673	2.6673	3.8524	2.6697	3.8524	2.6697	4.2755	3.7390	4.2755	3.7390
H9	1.0984	2.2162	2.2162	2.6573	3.3960	3.3960	2.6573	1.7878		2.6673	2.6673	2.6697	3.8524	2.6697	3.8524	3.7390	4.2755	3.7390	4.2755
H10	2.2522	1.0965	3.3086	2.2244	2.2244	3.4164	3.4164	2.6673	2.6673		4.3100	2.4839	4.0365	4.0365	2.4839	4.2097	2.7084	2.7084	4.2097
H11	2.2522	3.3086	1.0965	3.4164	3.4164	2.2244	2.2244	2.6673	2.6673	4.3100		4.0365	2.4839	2.4839	4.0365	2.7084	4.2097	4.2097	2.7084
H12	2.8269	2.1865	3.1767	1.0980	3.4636	3.9574	2.2069	3.8524	2.6697	2.4839	4.0365		4.9124	2.3489	4.3145	2.9644	3.6749	1.7684	4.3778
H13	2.8269	3.1767	2.1865	3.9574	2.2069	1.0980	3.4636	2.6697	3.8524	4.0365	2.4839	4.9124		4.3145	2.3489	3.6749	2.9644	4.3778	1.7684
H14	2.8269	3.1767	2.1865	2.2069	3.9574	3.4636	1.0980	3.8524	2.6697	4.0365	2.4839	2.3489	4.3145		4.9124	1.7684	4.3778	2.9644	3.6749
H15	2.8269	2.1865	3.1767	3.4636	1.0980	2.2069	3.9574	2.6697	3.8524	2.4839	4.0365	4.3145	2.3489	4.9124		4.3778	1.7684	3.6749	2.9644
H16	3.3521	3.2085	2.2014	2.2281	3.3136	2.6871	1.0976	4.2755	3.7390	4.2097	2.7084	2.9644	3.6749	1.7684	4.3778		3.4048	2.4098	2.4053
H17	3.3521	2.2014	3.2085	2.6871	1.0976	2.2281	3.3136	3.7390	4.2755	2.7084	4.2097	3.6749	2.9644	4.3778	1.7684	3.4048		2.4053	2.4098
H18	3.3521	2.2014	3.2085	1.0976	2.6871	3.3136	2.2281	4.2755	3.7390	2.7084	4.2097	1.7684	4.3778	2.9644	3.6749	2.4098	2.4053		3.4048
H19	3.3521	3.2085	2.2014	3.3136	2.2281	1.0976	2.6871	3.7390	4.2755	4.2097	2.7084	4.3778	1.7684	3.6749	2.9644	2.4053	2.4098	3.4048

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.494	C1	C2	C5	101.494
C1	C2	H10	116.366	C1	C3	C6	101.494
C1	C3	C7	101.494	C1	C3	H11	116.366
C2	C1	C3	94.480	C2	C1	H8	113.238
C2	C1	H9	113.238	C2	C4	C7	103.132
C2	C4	H12	110.710	C2	C4	H18	111.918
C2	C5	C6	103.132	C2	C5	H15	110.710
C2	C5	H17	111.918	C3	C1	H8	113.238
C3	C1	H9	113.238	C3	C6	C5	103.132
C3	C6	H13	110.710	C3	C6	H19	111.918
C3	C7	C4	103.132	C3	C7	H14	110.710
C3	C7	H16	111.918	C4	C2	C5	108.381
C4	C2	H10	113.854	C4	C7	H14	111.049
C4	C7	H16	112.769	C5	C2	H10	113.854
C5	C6	H13	111.049	C5	C6	H19	112.769
C6	C3	C7	108.381	C6	C3	H11	113.854
C6	C5	H15	111.049	C6	C5	H17	112.769
C7	C3	H11	113.854	C7	C4	H12	111.049
C7	C4	H18	112.769	H8	C1	H9	108.939
H12	C4	H18	107.309	H13	C6	H19	107.309
H14	C7	H16	107.309	H15	C5	H17	107.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)