CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-273.981935
Energy at 298.15K	-273.997035
HF Energy	-273.981935
Nuclear repulsion energy	329.020539

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2995	69.58
2	A₁	3127	2990	17.77
3	A₁	3081	2946	25.06
4	A₁	3061	2926	45.78
5	A₁	1538	1470	1.07
6	A₁	1493	1427	6.71
7	A₁	1361	1301	2.17
8	A₁	1306	1249	0.72
9	A₁	1176	1124	0.99
10	A₁	1021	976	0.06
11	A₁	952	910	1.38
12	A₁	900	860	1.13
13	A₁	835	799	0.03
14	A₁	771	737	0.87
15	A₁	418	400	0.00
16	A₂	3105	2968	0.00
17	A₂	3069	2934	0.00
18	A₂	1494	1428	0.00
19	A₂	1340	1281	0.00
20	A₂	1319	1261	0.00
21	A₂	1250	1195	0.00
22	A₂	1150	1099	0.00
23	A₂	983	939	0.00
24	A₂	969	927	0.00
25	A₂	555	531	0.00
26	A₂	166	158	0.00
27	B₁	3125	2988	47.70
28	B₁	3111	2974	21.32
29	B₁	3081	2945	87.75
30	B₁	1515	1448	6.68
31	B₁	1358	1298	0.04
32	B₁	1254	1199	2.56
33	B₁	1142	1091	0.11
34	B₁	1052	1006	0.16
35	B₁	968	926	0.74
36	B₁	914	874	0.98
37	B₁	816	780	0.40
38	B₁	446	427	0.00
39	B₂	3124	2986	90.34
40	B₂	3107	2970	7.31
41	B₂	3069	2934	58.75
42	B₂	1509	1443	2.75
43	B₂	1361	1301	2.61
44	B₂	1302	1245	0.04
45	B₂	1290	1233	1.28
46	B₂	1203	1150	0.20
47	B₂	1102	1053	0.15
48	B₂	977	934	0.42
49	B₂	838	801	2.23
50	B₂	781	746	0.07
51	B₂	354	339	0.12

Unscaled Zero Point Vibrational Energy (zpe) 39184.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 37460.1 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 wB97X-D/cc-pVTZ

A	B	C
0.12454	0.10810	0.09341

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.381
C2	0.000	1.124	0.338
C3	0.000	-1.124	0.338
C4	1.247	0.777	-0.491
C5	-1.247	0.777	-0.491
C6	-1.247	-0.777	-0.491
C7	1.247	-0.777	-0.491
H8	-0.888	0.000	2.014
H9	0.888	0.000	2.014
H10	0.000	2.139	0.728
H11	0.000	-2.139	0.728
H12	2.148	1.169	-0.018
H13	-2.148	-1.169	-0.018
H14	2.148	-1.169	-0.018
H15	-2.148	1.169	-0.018
H16	1.197	-1.199	-1.494
H17	-1.197	1.199	-1.494
H18	1.197	1.199	-1.494
H19	-1.197	-1.199	-1.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5332	1.5332	2.3794	2.3794	2.3794	2.3794	1.0911	1.0911	2.2367	2.2367	2.8170	2.8170	2.8170	2.8170	3.3372	3.3372	3.3372	3.3372
C2	1.5332		2.2479	1.5371	1.5371	2.4200	2.4200	2.2050	2.2050	1.0879	3.2866	2.1778	3.1619	3.1619	2.1778	3.1917	2.1901	2.1901	3.1917
C3	1.5332	2.2479		2.4200	2.4200	1.5371	1.5371	2.2050	2.2050	3.2866	1.0879	3.1619	2.1778	2.1778	3.1619	2.1901	3.1917	3.1917	2.1901
C4	2.3794	1.5371	2.4200		2.4949	2.9393	1.5541	3.3821	2.6469	2.2130	3.3981	1.0902	3.9422	2.1958	3.4507	2.2170	2.6764	1.0900	3.3000
C5	2.3794	1.5371	2.4200	2.4949		1.5541	2.9393	2.6469	3.3821	2.2130	3.3981	3.4507	2.1958	3.9422	1.0902	3.3000	1.0900	2.6764	2.2170
C6	2.3794	2.4200	1.5371	2.9393	1.5541		2.4949	2.6469	3.3821	3.3981	2.2130	3.9422	1.0902	3.4507	2.1958	2.6764	2.2170	3.3000	1.0900
C7	2.3794	2.4200	1.5371	1.5541	2.9393	2.4949		3.3821	2.6469	3.3981	2.2130	2.1958	3.4507	1.0902	3.9422	1.0900	3.3000	2.2170	2.6764
H8	1.0911	2.2050	2.2050	3.3821	2.6469	2.6469	3.3821		1.7768	2.6495	2.6495	3.8359	2.6609	3.8359	2.6609	4.2541	3.7205	4.2541	3.7205
H9	1.0911	2.2050	2.2050	2.6469	3.3821	3.3821	2.6469	1.7768		2.6495	2.6495	2.6609	3.8359	2.6609	3.8359	3.7205	4.2541	3.7205	4.2541
H10	2.2367	1.0879	3.2866	2.2130	2.2130	3.3981	3.3981	2.6495	2.6495		4.2788	2.4724	4.0144	4.0144	2.4724	4.1855	2.6940	2.6940	4.1855
H11	2.2367	3.2866	1.0879	3.3981	3.3981	2.2130	2.2130	2.6495	2.6495	4.2788		4.0144	2.4724	2.4724	4.0144	2.6940	4.1855	4.1855	2.6940
H12	2.8170	2.1778	3.1619	1.0902	3.4507	3.9422	2.1958	3.8359	2.6609	2.4724	4.0144		4.8912	2.3377	4.2963	2.9482	3.6572	1.7566	4.3568
H13	2.8170	3.1619	2.1778	3.9422	2.1958	1.0902	3.4507	2.6609	3.8359	4.0144	2.4724	4.8912		4.2963	2.3377	3.6572	2.9482	4.3568	1.7566
H14	2.8170	3.1619	2.1778	2.1958	3.9422	3.4507	1.0902	3.8359	2.6609	4.0144	2.4724	2.3377	4.2963		4.8912	1.7566	4.3568	2.9482	3.6572
H15	2.8170	2.1778	3.1619	3.4507	1.0902	2.1958	3.9422	2.6609	3.8359	2.4724	4.0144	4.2963	2.3377	4.8912		4.3568	1.7566	3.6572	2.9482
H16	3.3372	3.1917	2.1901	2.2170	3.3000	2.6764	1.0900	4.2541	3.7205	4.1855	2.6940	2.9482	3.6572	1.7566	4.3568		3.3892	2.3981	2.3949
H17	3.3372	2.1901	3.1917	2.6764	1.0900	2.2170	3.3000	3.7205	4.2541	2.6940	4.1855	3.6572	2.9482	4.3568	1.7566	3.3892		2.3949	2.3981
H18	3.3372	2.1901	3.1917	1.0900	2.6764	3.3000	2.2170	4.2541	3.7205	2.6940	4.1855	1.7566	4.3568	2.9482	3.6572	2.3981	2.3949		3.3892
H19	3.3372	3.1917	2.1901	3.3000	2.2170	1.0900	2.6764	3.7205	4.2541	4.1855	2.6940	4.3568	1.7566	3.6572	2.9482	2.3949	2.3981	3.3892

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.603	C1	C2	C5	101.603
C1	C2	H10	116.121	C1	C3	C6	101.603
C1	C3	C7	101.603	C1	C3	H11	116.121
C2	C1	C3	94.290	C2	C1	H8	113.257
C2	C1	H9	113.257	C2	C4	C7	103.042
C2	C4	H12	110.825	C2	C4	H18	111.823
C2	C5	C6	103.042	C2	C5	H15	110.825
C2	C5	H17	111.823	C3	C1	H8	113.257
C3	C1	H9	113.257	C3	C6	C5	103.042
C3	C6	H13	110.825	C3	C6	H19	111.823
C3	C7	C4	103.042	C3	C7	H14	110.825
C3	C7	H16	111.823	C4	C2	C5	108.495
C4	C2	H10	113.828	C4	C7	H14	111.061
C4	C7	H16	112.777	C5	C2	H10	113.828
C5	C6	H13	111.061	C5	C6	H19	112.777
C6	C3	C7	108.495	C6	C3	H11	113.828
C6	C5	H15	111.061	C6	C5	H17	112.777
C7	C3	H11	113.828	C7	C4	H12	111.061
C7	C4	H18	112.777	H8	C1	H9	109.024
H12	C4	H18	107.359	H13	C6	H19	107.359
H14	C7	H16	107.359	H15	C5	H17	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	-0.035
3	C	-0.035
4	C	-0.205
5	C	-0.205
6	C	-0.205
7	C	-0.205
8	H	0.091
9	H	0.091
10	H	0.079
11	H	0.079
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.088
17	H	0.088
18	H	0.088
19	H	0.088

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.087	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.941	0.000	0.000
y	0.000	-45.201	0.000
z	0.000	0.000	-44.742

Traceless
	x	y	z
x	0.030	0.000	0.000
y	0.000	-0.359	0.000
z	0.000	0.000	0.329

Polar
3z²-r²	0.659
x²-y²	0.259
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.422	0.000	0.000
y	0.000	11.031	0.000
z	0.000	0.000	10.717

<r²> (average value of r²) Å²

<r²>	177.893
(<r²>)^1/2	13.338

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)