CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-273.755259
Energy at 298.15K	-273.770307
Nuclear repulsion energy	327.731307

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2999	46.07
2	A₁	3141	2996	44.72
3	A₁	3083	2941	0.53
4	A₁	3080	2937	55.02
5	A₁	1560	1488	0.98
6	A₁	1519	1449	9.66
7	A₁	1373	1309	1.68
8	A₁	1307	1246	1.44
9	A₁	1187	1132	1.45
10	A₁	1039	991	0.09
11	A₁	961	917	1.74
12	A₁	907	865	1.60
13	A₁	842	803	0.02
14	A₁	777	741	0.99
15	A₁	405	386	0.00
16	A₂	3115	2971	0.00
17	A₂	3071	2929	0.00
18	A₂	1523	1452	0.00
19	A₂	1354	1291	0.00
20	A₂	1338	1276	0.00
21	A₂	1261	1203	0.00
22	A₂	1164	1110	0.00
23	A₂	996	950	0.00
24	A₂	981	936	0.00
25	A₂	551	526	0.00
26	A₂	157	150	0.00
27	B₁	3143	2998	51.51
28	B₁	3134	2989	9.23
29	B₁	3083	2940	87.85
30	B₁	1539	1467	8.32
31	B₁	1379	1316	0.08
32	B₁	1257	1198	3.92
33	B₁	1161	1107	0.16
34	B₁	1067	1018	0.07
35	B₁	978	933	0.83
36	B₁	926	883	1.30
37	B₁	819	781	0.52
38	B₁	436	416	0.01
39	B₂	3136	2991	85.41
40	B₂	3118	2974	6.59
41	B₂	3069	2927	56.20
42	B₂	1536	1465	3.27
43	B₂	1372	1309	3.04
44	B₂	1329	1267	0.24
45	B₂	1297	1237	0.88
46	B₂	1207	1151	0.29
47	B₂	1115	1063	0.25
48	B₂	1000	953	0.53
49	B₂	848	808	2.61
50	B₂	783	747	0.04
51	B₂	342	327	0.17

Unscaled Zero Point Vibrational Energy (zpe) 39455.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 37628.8 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 B1B95/6-31G

A	B	C
0.12335	0.10731	0.09282

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.389
C2	0.000	1.131	0.342
C3	0.000	-1.131	0.342
C4	1.249	0.780	-0.494
C5	-1.249	0.780	-0.494
C6	-1.249	-0.780	-0.494
C7	1.249	-0.780	-0.494
H8	-0.892	0.000	2.023
H9	0.892	0.000	2.023
H10	0.000	2.151	0.731
H11	0.000	-2.151	0.731
H12	2.156	1.174	-0.023
H13	-2.156	-1.174	-0.023
H14	2.156	-1.174	-0.023
H15	-2.156	1.174	-0.023
H16	1.194	-1.202	-1.502
H17	-1.194	1.202	-1.502
H18	1.194	1.202	-1.502
H19	-1.194	-1.202	-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		1.5412	1.5412	2.3903	2.3903	2.3903	2.3903	1.0945	1.0945	2.2493	2.2493	2.8315	2.8315	2.8315	2.8315	3.3505	3.3505	3.3505	3.3505
C2	1.5412		2.2621	1.5436	1.5436	2.4313	2.4313	2.2137	2.2137	1.0917	3.3050	2.1868	3.1768	3.1768	2.1868	3.2041	2.1978	2.1978	3.2041
C3	1.5412	2.2621		2.4313	2.4313	1.5436	1.5436	2.2137	2.2137	3.3050	1.0917	3.1768	2.1868	2.1868	3.1768	2.1978	3.2041	3.2041	2.1978
C4	2.3903	1.5436	2.4313		2.4989	2.9457	1.5598	3.3953	2.6586	2.2229	3.4134	1.0948	3.9540	2.2046	3.4601	2.2239	2.6767	1.0941	3.3035
C5	2.3903	1.5436	2.4313	2.4989		1.5598	2.9457	2.6586	3.3953	2.2229	3.4134	3.4601	2.2046	3.9540	1.0948	3.3035	1.0941	2.6767	2.2239
C6	2.3903	2.4313	1.5436	2.9457	1.5598		2.4989	2.6586	3.3953	3.4134	2.2229	3.9540	1.0948	3.4601	2.2046	2.6767	2.2239	3.3035	1.0941
C7	2.3903	2.4313	1.5436	1.5598	2.9457	2.4989		3.3953	2.6586	3.4134	2.2229	2.2046	3.4601	1.0948	3.9540	1.0941	3.3035	2.2239	2.6767
H8	1.0945	2.2137	2.2137	3.3953	2.6586	2.6586	3.3953		1.7848	2.6629	2.6629	3.8538	2.6752	3.8538	2.6752	4.2683	3.7359	4.2683	3.7359
H9	1.0945	2.2137	2.2137	2.6586	3.3953	3.3953	2.6586	1.7848		2.6629	2.6629	2.6752	3.8538	2.6752	3.8538	3.7359	4.2683	3.7359	4.2683
H10	2.2493	1.0917	3.3050	2.2229	2.2229	3.4134	3.4134	2.6629	2.6629		4.3019	2.4840	4.0335	4.0335	2.4840	4.2014	2.7043	2.7043	4.2014
H11	2.2493	3.3050	1.0917	3.4134	3.4134	2.2229	2.2229	2.6629	2.6629	4.3019		4.0335	2.4840	2.4840	4.0335	2.7043	4.2014	4.2014	2.7043
H12	2.8315	2.1868	3.1768	1.0948	3.4601	3.9540	2.2046	3.8538	2.6752	2.4840	4.0335		4.9092	2.3474	4.3115	2.9589	3.6620	1.7646	4.3648
H13	2.8315	3.1768	2.1868	3.9540	2.2046	1.0948	3.4601	2.6752	3.8538	4.0335	2.4840	4.9092		4.3115	2.3474	3.6620	2.9589	4.3648	1.7646
H14	2.8315	3.1768	2.1868	2.2046	3.9540	3.4601	1.0948	3.8538	2.6752	4.0335	2.4840	2.3474	4.3115		4.9092	1.7646	4.3648	2.9589	3.6620
H15	2.8315	2.1868	3.1768	3.4601	1.0948	2.2046	3.9540	2.6752	3.8538	2.4840	4.0335	4.3115	2.3474	4.9092		4.3648	1.7646	3.6620	2.9589
H16	3.3505	3.2041	2.1978	2.2239	3.3035	2.6767	1.0941	4.2683	3.7359	4.2014	2.7043	2.9589	3.6620	1.7646	4.3648		3.3880	2.4032	2.3881
H17	3.3505	2.1978	3.2041	2.6767	1.0941	2.2239	3.3035	3.7359	4.2683	2.7043	4.2014	3.6620	2.9589	4.3648	1.7646	3.3880		2.3881	2.4032
H18	3.3505	2.1978	3.2041	1.0941	2.6767	3.3035	2.2239	4.2683	3.7359	2.7043	4.2014	1.7646	4.3648	2.9589	3.6620	2.4032	2.3881		3.3880
H19	3.3505	3.2041	2.1978	3.3035	2.2239	1.0941	2.6767	3.7359	4.2683	4.2014	2.7043	4.3648	1.7646	3.6620	2.9589	2.3881	2.4032	3.3880

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.585	C1	C2	C5	101.585
C1	C2	H10	116.323	C1	C3	C6	101.585
C1	C3	C7	101.585	C1	C3	H11	116.323
C2	C1	C3	94.422	C2	C1	H8	113.161
C2	C1	H9	113.161	C2	C4	C7	103.149
C2	C4	H12	110.808	C2	C4	H18	111.725
C2	C5	C6	103.149	C2	C5	H15	110.808
C2	C5	H17	111.725	C3	C1	H8	113.161
C3	C1	H9	113.161	C3	C6	C5	103.149
C3	C6	H13	110.808	C3	C6	H19	111.725
C3	C7	C4	103.149	C3	C7	H14	110.808
C3	C7	H16	111.725	C4	C2	C5	108.077
C4	C2	H10	113.926	C4	C7	H14	111.083
C4	C7	H16	112.670	C5	C2	H10	113.926
C5	C6	H13	111.083	C5	C6	H19	112.670
C6	C3	C7	108.077	C6	C3	H11	113.926
C6	C5	H15	111.083	C6	C5	H17	112.670
C7	C3	H11	113.926	C7	C4	H12	111.083
C7	C4	H18	112.670	H8	C1	H9	109.238
H12	C4	H18	107.447	H13	C6	H19	107.447
H14	C7	H16	107.447	H15	C5	H17	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.273
2	C	-0.189
3	C	-0.189
4	C	-0.280
5	C	-0.280
6	C	-0.280
7	C	-0.280
8	H	0.149
9	H	0.149
10	H	0.140
11	H	0.140
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.147
17	H	0.147
18	H	0.147
19	H	0.147

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	0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.451	0.000	0.000
y	0.000	-44.747	0.000
z	0.000	0.000	-44.408

Traceless
	x	y	z
x	0.126	0.000	0.000
y	0.000	-0.318	0.000
z	0.000	0.000	0.191

Polar
3z²-r²	0.382
x²-y²	0.296
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	10.219	0.000	0.000
y	0.000	9.708	0.000
z	0.000	0.000	9.619

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)