CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-273.958625
Energy at 298.15K	-273.973705
HF Energy	-273.958625
Nuclear repulsion energy	328.290996

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2993	77.88
2	A₁	3124	2988	14.00
3	A₁	3076	2942	23.60
4	A₁	3056	2923	46.25
5	A₁	1535	1469	1.04
6	A₁	1493	1428	8.01
7	A₁	1359	1300	2.76
8	A₁	1306	1249	0.86
9	A₁	1175	1124	1.14
10	A₁	1022	978	0.08
11	A₁	949	908	1.64
12	A₁	900	860	1.26
13	A₁	833	797	0.00
14	A₁	771	737	0.94
15	A₁	418	400	0.00
16	A₂	3101	2966	0.00
17	A₂	3063	2930	0.00
18	A₂	1489	1424	0.00
19	A₂	1341	1283	0.00
20	A₂	1313	1256	0.00
21	A₂	1247	1193	0.00
22	A₂	1149	1099	0.00
23	A₂	982	939	0.00
24	A₂	965	923	0.00
25	A₂	554	530	0.00
26	A₂	164	157	0.00
27	B₁	3122	2986	52.37
28	B₁	3108	2973	19.36
29	B₁	3075	2941	88.39
30	B₁	1512	1446	7.42
31	B₁	1355	1296	0.12
32	B₁	1256	1202	3.29
33	B₁	1142	1092	0.11
34	B₁	1052	1006	0.16
35	B₁	968	926	1.00
36	B₁	916	876	1.10
37	B₁	810	775	0.45
38	B₁	450	430	0.00
39	B₂	3120	2984	92.07
40	B₂	3103	2968	7.83
41	B₂	3063	2930	61.25
42	B₂	1505	1439	2.98
43	B₂	1357	1298	3.38
44	B₂	1299	1242	0.00
45	B₂	1286	1230	1.54
46	B₂	1201	1149	0.15
47	B₂	1099	1051	0.26
48	B₂	976	934	0.55
49	B₂	839	802	2.62
50	B₂	780	746	0.05
51	B₂	353	337	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39128.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 37426.4 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 wB97X-D/6-311G**

A	B	C
0.12399	0.10763	0.09302

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.384
C2	0.000	1.127	0.339
C3	0.000	-1.127	0.339
C4	1.250	0.779	-0.492
C5	-1.250	0.779	-0.492
C6	-1.250	-0.779	-0.492
C7	1.250	-0.779	-0.492
H8	-0.891	0.000	2.019
H9	0.891	0.000	2.019
H10	0.000	2.145	0.730
H11	0.000	-2.145	0.730
H12	2.153	1.172	-0.017
H13	-2.153	-1.172	-0.017
H14	2.153	-1.172	-0.017
H15	-2.153	1.172	-0.017
H16	1.201	-1.202	-1.498
H17	-1.201	1.202	-1.498
H18	1.201	1.202	-1.498
H19	-1.201	-1.202	-1.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5367	1.5367	2.3847	2.3847	2.3847	2.3847	1.0940	1.0940	2.2425	2.2425	2.8236	2.8236	2.8236	2.8236	3.3454	3.3454	3.3454	3.3454
C2	1.5367		2.2534	1.5406	1.5406	2.4255	2.4255	2.2105	2.2105	1.0908	3.2950	2.1830	3.1696	3.1696	2.1830	3.1998	2.1958	2.1958	3.1998
C3	1.5367	2.2534		2.4255	2.4255	1.5406	1.5406	2.2105	2.2105	3.2950	1.0908	3.1696	2.1830	2.1830	3.1696	2.1958	3.1998	3.1998	2.1958
C4	2.3847	1.5406	2.4255		2.5003	2.9457	1.5575	3.3902	2.6534	2.2185	3.4064	1.0933	3.9513	2.2013	3.4587	2.2224	2.6830	1.0930	3.3080
C5	2.3847	1.5406	2.4255	2.5003		1.5575	2.9457	2.6534	3.3902	2.2185	3.4064	3.4587	2.2013	3.9513	1.0933	3.3080	1.0930	2.6830	2.2224
C6	2.3847	2.4255	1.5406	2.9457	1.5575		2.5003	2.6534	3.3902	3.4064	2.2185	3.9513	1.0933	3.4587	2.2013	2.6830	2.2224	3.3080	1.0930
C7	2.3847	2.4255	1.5406	1.5575	2.9457	2.5003		3.3902	2.6534	3.4064	2.2185	2.2013	3.4587	1.0933	3.9513	1.0930	3.3080	2.2224	2.6830
H8	1.0940	2.2105	2.2105	3.3902	2.6534	2.6534	3.3902		1.7811	2.6564	2.6564	3.8451	2.6673	3.8451	2.6673	4.2649	3.7300	4.2649	3.7300
H9	1.0940	2.2105	2.2105	2.6534	3.3902	3.3902	2.6534	1.7811		2.6564	2.6564	2.6673	3.8451	2.6673	3.8451	3.7300	4.2649	3.7300	4.2649
H10	2.2425	1.0908	3.2950	2.2185	2.2185	3.4064	3.4064	2.6564	2.6564		4.2901	2.4782	4.0245	4.0245	2.4782	4.1962	2.7009	2.7009	4.1962
H11	2.2425	3.2950	1.0908	3.4064	3.4064	2.2185	2.2185	2.6564	2.6564	4.2901		4.0245	2.4782	2.4782	4.0245	2.7009	4.1962	4.1962	2.7009
H12	2.8236	2.1830	3.1696	1.0933	3.4587	3.9513	2.2013	3.8451	2.6673	2.4782	4.0245		4.9030	2.3437	4.3065	2.9556	3.6664	1.7611	4.3677
H13	2.8236	3.1696	2.1830	3.9513	2.2013	1.0933	3.4587	2.6673	3.8451	4.0245	2.4782	4.9030		4.3065	2.3437	3.6664	2.9556	4.3677	1.7611
H14	2.8236	3.1696	2.1830	2.2013	3.9513	3.4587	1.0933	3.8451	2.6673	4.0245	2.4782	2.3437	4.3065		4.9030	1.7611	4.3677	2.9556	3.6664
H15	2.8236	2.1830	3.1696	3.4587	1.0933	2.2013	3.9513	2.6673	3.8451	2.4782	4.0245	4.3065	2.3437	4.9030		4.3677	1.7611	3.6664	2.9556
H16	3.3454	3.1998	2.1958	2.2224	3.3080	2.6830	1.0930	4.2649	3.7300	4.1962	2.7009	2.9556	3.6664	1.7611	4.3677		3.3979	2.4040	2.4013
H17	3.3454	2.1958	3.1998	2.6830	1.0930	2.2224	3.3080	3.7300	4.2649	2.7009	4.1962	3.6664	2.9556	4.3677	1.7611	3.3979		2.4013	2.4040
H18	3.3454	2.1958	3.1998	1.0930	2.6830	3.3080	2.2224	4.2649	3.7300	2.7009	4.1962	1.7611	4.3677	2.9556	3.6664	2.4040	2.4013		3.3979
H19	3.3454	3.1998	2.1958	3.3080	2.2224	1.0930	2.6830	3.7300	4.2649	4.1962	2.7009	4.3677	1.7611	3.6664	2.9556	2.4013	2.4040	3.3979

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.594	C1	C2	C5	101.594
C1	C2	H10	116.147	C1	C3	C6	101.594
C1	C3	C7	101.594	C1	C3	H11	116.147
C2	C1	C3	94.309	C2	C1	H8	113.264
C2	C1	H9	113.264	C2	C4	C7	103.053
C2	C4	H12	110.804	C2	C4	H18	111.849
C2	C5	C6	103.053	C2	C5	H15	110.804
C2	C5	H17	111.849	C3	C1	H8	113.264
C3	C1	H9	113.264	C3	C6	C5	103.053
C3	C6	H13	110.804	C3	C6	H19	111.849
C3	C7	C4	103.053	C3	C7	H14	110.804
C3	C7	H16	111.849	C4	C2	C5	108.474
C4	C2	H10	113.833	C4	C7	H14	111.073
C4	C7	H16	112.784	C5	C2	H10	113.833
C5	C6	H13	111.073	C5	C6	H19	112.784
C6	C3	C7	108.474	C6	C3	H11	113.833
C6	C5	H15	111.073	C6	C5	H17	112.784
C7	C3	H11	113.833	C7	C4	H12	111.073
C7	C4	H18	112.784	H8	C1	H9	108.984
H12	C4	H18	107.326	H13	C6	H19	107.326
H14	C7	H16	107.326	H15	C5	H17	107.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.221
3	C	-0.221
4	C	-0.205
5	C	-0.205
6	C	-0.205
7	C	-0.205
8	H	0.124
9	H	0.124
10	H	0.118
11	H	0.118
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.120

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	0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.045	0.000	0.000
y	0.000	-45.300	0.000
z	0.000	0.000	-44.847

Traceless
	x	y	z
x	0.029	0.000	0.000
y	0.000	-0.355	0.000
z	0.000	0.000	0.326

Polar
3z²-r²	0.651
x²-y²	0.256
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	11.075	0.000	0.000
y	0.000	10.610	0.000
z	0.000	0.000	10.382

<r²> (average value of r²) Å²

<r²>	178.618
(<r²>)^1/2	13.365

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)