CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-274.065535
Energy at 298.15K	-274.080512
HF Energy	-274.065535
Nuclear repulsion energy	327.813433

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2988	91.52
2	A₁	3084	2984	9.47
3	A₁	3044	2945	12.29
4	A₁	3034	2935	49.11
5	A₁	1529	1479	0.33
6	A₁	1498	1449	6.05
7	A₁	1343	1300	1.42
8	A₁	1281	1239	0.75
9	A₁	1165	1127	0.93
10	A₁	997	964	0.05
11	A₁	926	896	1.11
12	A₁	879	850	1.10
13	A₁	819	793	0.14
14	A₁	759	734	0.73
15	A₁	402	389	0.00
16	A₂	3060	2961	0.00
17	A₂	3033	2934	0.00
18	A₂	1489	1441	0.00
19	A₂	1325	1282	0.00
20	A₂	1309	1266	0.00
21	A₂	1242	1202	0.00
22	A₂	1139	1102	0.00
23	A₂	964	933	0.00
24	A₂	955	924	0.00
25	A₂	548	530	0.00
26	A₂	161	156	0.00
27	B₁	3082	2982	63.29
28	B₁	3076	2976	6.83
29	B₁	3043	2944	91.39
30	B₁	1505	1456	5.45
31	B₁	1350	1306	0.02
32	B₁	1233	1193	2.21
33	B₁	1126	1090	0.11
34	B₁	1036	1003	0.41
35	B₁	957	925	0.29
36	B₁	890	861	0.95
37	B₁	804	777	0.31
38	B₁	451	436	0.00
39	B₂	3079	2979	94.57
40	B₂	3063	2964	11.88
41	B₂	3032	2934	52.28
42	B₂	1501	1452	2.24
43	B₂	1347	1303	1.61
44	B₂	1294	1252	0.16
45	B₂	1272	1231	0.90
46	B₂	1181	1143	0.29
47	B₂	1095	1060	0.16
48	B₂	960	929	0.36
49	B₂	818	792	1.83
50	B₂	762	737	0.08
51	B₂	334	324	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38680.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 37423.6 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.12363	0.10722	0.09257

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.386
C2	0.000	1.131	0.338
C3	0.000	-1.131	0.338
C4	1.253	0.781	-0.492
C5	-1.253	0.781	-0.492
C6	-1.253	-0.781	-0.492
C7	1.253	-0.781	-0.492
H8	-0.887	0.000	2.021
H9	0.887	0.000	2.021
H10	0.000	2.147	0.728
H11	0.000	-2.147	0.728
H12	2.153	1.173	-0.018
H13	-2.153	-1.173	-0.018
H14	2.153	-1.173	-0.018
H15	-2.153	1.173	-0.018
H16	1.207	-1.202	-1.497
H17	-1.207	1.202	-1.497
H18	1.207	1.202	-1.497
H19	-1.207	-1.202	-1.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5410	1.5410	2.3885	2.3885	2.3885	2.3885	1.0913	1.0913	2.2460	2.2460	2.8255	2.8255	2.8255	2.8255	3.3480	3.3480	3.3480	3.3480
C2	1.5410		2.2612	1.5433	1.5433	2.4317	2.4317	2.2126	2.2126	1.0888	3.3010	2.1832	3.1736	3.1736	2.1832	3.2040	2.1976	2.1976	3.2040
C3	1.5410	2.2612		2.4317	2.4317	1.5433	1.5433	2.2126	2.2126	3.3010	1.0888	3.1736	2.1832	2.1832	3.1736	2.1976	3.2040	3.2040	2.1976
C4	2.3885	1.5433	2.4317		2.5056	2.9525	1.5617	3.3918	2.6566	2.2192	3.4106	1.0908	3.9554	2.2032	3.4614	2.2235	2.6900	1.0904	3.3152
C5	2.3885	1.5433	2.4317	2.5056		1.5617	2.9525	2.6566	3.3918	2.2192	3.4106	3.4614	2.2032	3.9554	1.0908	3.3152	1.0904	2.6900	2.2235
C6	2.3885	2.4317	1.5433	2.9525	1.5617		2.5056	2.6566	3.3918	3.4106	2.2192	3.9554	1.0908	3.4614	2.2032	2.6900	2.2235	3.3152	1.0904
C7	2.3885	2.4317	1.5433	1.5617	2.9525	2.5056		3.3918	2.6566	3.4106	2.2192	2.2032	3.4614	1.0908	3.9554	1.0904	3.3152	2.2235	2.6900
H8	1.0913	2.2126	2.2126	3.3918	2.6566	2.6566	3.3918		1.7747	2.6591	2.6591	3.8444	2.6713	3.8444	2.6713	4.2665	3.7310	4.2665	3.7310
H9	1.0913	2.2126	2.2126	2.6566	3.3918	3.3918	2.6566	1.7747		2.6591	2.6591	2.6713	3.8444	2.6713	3.8444	3.7310	4.2665	3.7310	4.2665
H10	2.2460	1.0888	3.3010	2.2192	2.2192	3.4106	3.4106	2.6591	2.6591		4.2949	2.4784	4.0273	4.0273	2.4784	4.1981	2.7014	2.7014	4.1981
H11	2.2460	3.3010	1.0888	3.4106	3.4106	2.2192	2.2192	2.6591	2.6591	4.2949		4.0273	2.4784	2.4784	4.0273	2.7014	4.1981	4.1981	2.7014
H12	2.8255	2.1832	3.1736	1.0908	3.4614	3.9554	2.2032	3.8444	2.6713	2.4784	4.0273		4.9045	2.3462	4.3069	2.9538	3.6712	1.7561	4.3725
H13	2.8255	3.1736	2.1832	3.9554	2.2032	1.0908	3.4614	2.6713	3.8444	4.0273	2.4784	4.9045		4.3069	2.3462	3.6712	2.9538	4.3725	1.7561
H14	2.8255	3.1736	2.1832	2.2032	3.9554	3.4614	1.0908	3.8444	2.6713	4.0273	2.4784	2.3462	4.3069		4.9045	1.7561	4.3725	2.9538	3.6712
H15	2.8255	2.1832	3.1736	3.4614	1.0908	2.2032	3.9554	2.6713	3.8444	2.4784	4.0273	4.3069	2.3462	4.9045		4.3725	1.7561	3.6712	2.9538
H16	3.3480	3.2040	2.1976	2.2235	3.3152	2.6900	1.0904	4.2665	3.7310	4.1981	2.7014	2.9538	3.6712	1.7561	4.3725		3.4066	2.4043	2.4133
H17	3.3480	2.1976	3.2040	2.6900	1.0904	2.2235	3.3152	3.7310	4.2665	2.7014	4.1981	3.6712	2.9538	4.3725	1.7561	3.4066		2.4133	2.4043
H18	3.3480	2.1976	3.2040	1.0904	2.6900	3.3152	2.2235	4.2665	3.7310	2.7014	4.1981	1.7561	4.3725	2.9538	3.6712	2.4043	2.4133		3.4066
H19	3.3480	3.2040	2.1976	3.3152	2.2235	1.0904	2.6900	3.7310	4.2665	4.1981	2.7014	4.3725	1.7561	3.6712	2.9538	2.4133	2.4043	3.4066

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.505	C1	C2	C5	101.505
C1	C2	H10	116.256	C1	C3	C6	101.505
C1	C3	C7	101.505	C1	C3	H11	116.256
C2	C1	C3	94.393	C2	C1	H8	113.297
C2	C1	H9	113.297	C2	C4	C7	103.097
C2	C4	H12	110.784	C2	C4	H18	111.960
C2	C5	C6	103.097	C2	C5	H15	110.784
C2	C5	H17	111.960	C3	C1	H8	113.297
C3	C1	H9	113.297	C3	C6	C5	103.097
C3	C6	H13	110.784	C3	C6	H19	111.960
C3	C7	C4	103.097	C3	C7	H14	110.784
C3	C7	H16	111.960	C4	C2	C5	108.540
C4	C2	H10	113.828	C4	C7	H14	111.077
C4	C7	H16	112.728	C5	C2	H10	113.828
C5	C6	H13	111.077	C5	C6	H19	112.728
C6	C3	C7	108.540	C6	C3	H11	113.828
C6	C5	H15	111.077	C6	C5	H17	112.728
C7	C3	H11	113.828	C7	C4	H12	111.077
C7	C4	H18	112.728	H8	C1	H9	108.809
H12	C4	H18	107.248	H13	C6	H19	107.248
H14	C7	H16	107.248	H15	C5	H17	107.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.579
2	C	-0.030
3	C	-0.030
4	C	-0.449
5	C	-0.449
6	C	-0.449
7	C	-0.449
8	H	0.188
9	H	0.188
10	H	0.352
11	H	0.352
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.164
17	H	0.164
18	H	0.164
19	H	0.164

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	0.096	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.677	0.000	0.000
y	0.000	-45.913	0.000
z	0.000	0.000	-45.437

Traceless
	x	y	z
x	-0.003	0.000	0.000
y	0.000	-0.355	0.000
z	0.000	0.000	0.358

Polar
3z²-r²	0.716
x²-y²	0.235
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	11.973	0.000	0.000
y	0.000	11.679	0.000
z	0.000	0.000	11.221

<r²> (average value of r²) Å²

<r²>	179.521
(<r²>)^1/2	13.399

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)