CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-274.021540
Energy at 298.15K	-274.036423
HF Energy	-274.021540
Nuclear repulsion energy	327.416434

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2988	101.45
2	A₁	3090	2982	0.24
3	A₁	3046	2939	19.53
4	A₁	3037	2931	50.19
5	A₁	1532	1479	0.11
6	A₁	1495	1443	2.58
7	A₁	1349	1301	0.26
8	A₁	1284	1239	0.73
9	A₁	1165	1124	0.73
10	A₁	1006	971	0.05
11	A₁	936	903	0.71
12	A₁	882	852	0.61
13	A₁	818	789	0.01
14	A₁	752	726	0.65
15	A₁	387	373	0.00
16	A₂	3070	2962	0.00
17	A₂	3034	2928	0.00
18	A₂	1490	1438	0.00
19	A₂	1329	1282	0.00
20	A₂	1301	1256	0.00
21	A₂	1240	1197	0.00
22	A₂	1140	1100	0.00
23	A₂	969	935	0.00
24	A₂	950	917	0.00
25	A₂	534	515	0.00
26	A₂	157	152	0.00
27	B₁	3092	2984	69.96
28	B₁	3086	2978	2.26
29	B₁	3046	2939	95.79
30	B₁	1508	1456	1.62
31	B₁	1350	1303	1.21
32	B₁	1235	1192	1.09
33	B₁	1121	1081	0.14
34	B₁	1034	998	0.06
35	B₁	958	925	0.44
36	B₁	905	873	0.49
37	B₁	792	765	0.21
38	B₁	426	411	0.00
39	B₂	3084	2976	101.92
40	B₂	3072	2964	12.88
41	B₂	3034	2927	54.99
42	B₂	1504	1451	0.17
43	B₂	1348	1301	0.02
44	B₂	1289	1244	0.00
45	B₂	1274	1230	0.48
46	B₂	1184	1143	0.33
47	B₂	1090	1052	0.00
48	B₂	966	932	0.21
49	B₂	829	800	1.02
50	B₂	761	734	0.01
51	B₂	325	314	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38701.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37346.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.12324	0.10705	0.09253

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.388
C2	0.000	1.131	0.341
C3	0.000	-1.131	0.341
C4	1.252	0.781	-0.493
C5	-1.252	0.781	-0.493
C6	-1.252	-0.781	-0.493
C7	1.252	-0.781	-0.493
H8	-0.892	0.000	2.025
H9	0.892	0.000	2.025
H10	0.000	2.152	0.730
H11	0.000	-2.152	0.730
H12	2.158	1.174	-0.020
H13	-2.158	-1.174	-0.020
H14	2.158	-1.174	-0.020
H15	-2.158	1.174	-0.020
H16	1.202	-1.203	-1.502
H17	-1.202	1.203	-1.502
H18	1.202	1.203	-1.502
H19	-1.202	-1.203	-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		1.5415	1.5415	2.3913	2.3913	2.3913	2.3913	1.0957	1.0957	2.2503	2.2503	2.8312	2.8312	2.8312	2.8312	3.3540	3.3540	3.3540	3.3540
C2	1.5415		2.2626	1.5448	1.5448	2.4335	2.4335	2.2159	2.2159	1.0924	3.3063	2.1881	3.1781	3.1781	2.1881	3.2086	2.2022	2.2022	3.2086
C3	1.5415	2.2626		2.4335	2.4335	1.5448	1.5448	2.2159	2.2159	3.3063	1.0924	3.1781	2.1881	2.1881	3.1781	2.2022	3.2086	3.2086	2.2022
C4	2.3913	1.5448	2.4335		2.5039	2.9515	1.5627	3.3982	2.6613	2.2235	3.4161	1.0950	3.9590	2.2064	3.4648	2.2270	2.6871	1.0948	3.3138
C5	2.3913	1.5448	2.4335	2.5039		1.5627	2.9515	2.6613	3.3982	2.2235	3.4161	3.4648	2.2064	3.9590	1.0950	3.3138	1.0948	2.6871	2.2270
C6	2.3913	2.4335	1.5448	2.9515	1.5627		2.5039	2.6613	3.3982	3.4161	2.2235	3.9590	1.0950	3.4648	2.2064	2.6871	2.2270	3.3138	1.0948
C7	2.3913	2.4335	1.5448	1.5627	2.9515	2.5039		3.3982	2.6613	3.4161	2.2235	2.2064	3.4648	1.0950	3.9590	1.0948	3.3138	2.2270	2.6871
H8	1.0957	2.2159	2.2159	3.3982	2.6613	2.6613	3.3982		1.7833	2.6650	2.6650	3.8545	2.6761	3.8545	2.6761	4.2750	3.7399	4.2750	3.7399
H9	1.0957	2.2159	2.2159	2.6613	3.3982	3.3982	2.6613	1.7833		2.6650	2.6650	2.6761	3.8545	2.6761	3.8545	3.7399	4.2750	3.7399	4.2750
H10	2.2503	1.0924	3.3063	2.2235	2.2235	3.4161	3.4161	2.6650	2.6650		4.3040	2.4849	4.0349	4.0349	2.4849	4.2059	2.7077	2.7077	4.2059
H11	2.2503	3.3063	1.0924	3.4161	3.4161	2.2235	2.2235	2.6650	2.6650	4.3040		4.0349	2.4849	2.4849	4.0349	2.7077	4.2059	4.2059	2.7077
H12	2.8312	2.1881	3.1781	1.0950	3.4648	3.9590	2.2064	3.8545	2.6761	2.4849	4.0349		4.9128	2.3479	4.3154	2.9602	3.6730	1.7641	4.3751
H13	2.8312	3.1781	2.1881	3.9590	2.2064	1.0950	3.4648	2.6761	3.8545	4.0349	2.4849	4.9128		4.3154	2.3479	3.6730	2.9602	4.3751	1.7641
H14	2.8312	3.1781	2.1881	2.2064	3.9590	3.4648	1.0950	3.8545	2.6761	4.0349	2.4849	2.3479	4.3154		4.9128	1.7641	4.3751	2.9602	3.6730
H15	2.8312	2.1881	3.1781	3.4648	1.0950	2.2064	3.9590	2.6761	3.8545	2.4849	4.0349	4.3154	2.3479	4.9128		4.3751	1.7641	3.6730	2.9602
H16	3.3540	3.2086	2.2022	2.2270	3.3138	2.6871	1.0948	4.2750	3.7399	4.2059	2.7077	2.9602	3.6730	1.7641	4.3751		3.4023	2.4066	2.4050
H17	3.3540	2.2022	3.2086	2.6871	1.0948	2.2270	3.3138	3.7399	4.2750	2.7077	4.2059	3.6730	2.9602	4.3751	1.7641	3.4023		2.4050	2.4066
H18	3.3540	2.2022	3.2086	1.0948	2.6871	3.3138	2.2270	4.2750	3.7399	2.7077	4.2059	1.7641	4.3751	2.9602	3.6730	2.4066	2.4050		3.4023
H19	3.3540	3.2086	2.2022	3.3138	2.2270	1.0948	2.6871	3.7399	4.2750	4.2059	2.7077	4.3751	1.7641	3.6730	2.9602	2.4050	2.4066	3.4023

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.575	C1	C2	C5	101.575
C1	C2	H10	116.340	C1	C3	C6	101.575
C1	C3	C7	101.575	C1	C3	H11	116.340
C2	C1	C3	94.430	C2	C1	H8	113.251
C2	C1	H9	113.251	C2	C4	C7	103.095
C2	C4	H12	110.819	C2	C4	H18	111.959
C2	C5	C6	103.095	C2	C5	H15	110.819
C2	C5	H17	111.959	C3	C1	H8	113.251
C3	C1	H9	113.251	C3	C6	C5	103.095
C3	C6	H13	110.819	C3	C6	H19	111.959
C3	C7	C4	103.095	C3	C7	H14	110.819
C3	C7	H16	111.959	C4	C2	C5	108.281
C4	C2	H10	113.840	C4	C7	H14	111.013
C4	C7	H16	112.670	C5	C2	H10	113.840
C5	C6	H13	111.013	C5	C6	H19	112.670
C6	C3	C7	108.281	C6	C3	H11	113.840
C6	C5	H15	111.013	C6	C5	H17	112.670
C7	C3	H11	113.840	C7	C4	H12	111.013
C7	C4	H18	112.670	H8	C1	H9	108.933
H12	C4	H18	107.333	H13	C6	H19	107.333
H14	C7	H16	107.333	H15	C5	H17	107.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)