CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-271.974960
Energy at 298.15K	-271.990424
Nuclear repulsion energy	327.324404

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	2960	68.00
2	A₁	3285	2956	112.33
3	A₁	3229	2906	15.02
4	A₁	3218	2896	76.44
5	A₁	1678	1510	0.34
6	A₁	1649	1484	10.67
7	A₁	1487	1338	1.90
8	A₁	1417	1275	1.62
9	A₁	1280	1152	2.01
10	A₁	1097	987	0.05
11	A₁	1001	901	4.06
12	A₁	950	855	2.77
13	A₁	890	801	0.25
14	A₁	823	741	1.60
15	A₁	434	390	0.05
16	A₂	3253	2927	0.00
17	A₂	3209	2887	0.00
18	A₂	1641	1476	0.00
19	A₂	1465	1319	0.00
20	A₂	1460	1314	0.00
21	A₂	1364	1227	0.00
22	A₂	1251	1125	0.00
23	A₂	1065	959	0.00
24	A₂	1047	942	0.00
25	A₂	602	542	0.00
26	A₂	177	159	0.00
27	B₁	3282	2954	104.06
28	B₁	3272	2944	0.32
29	B₁	3227	2904	162.19
30	B₁	1656	1490	8.66
31	B₁	1490	1341	0.27
32	B₁	1377	1239	5.50
33	B₁	1238	1114	0.31
34	B₁	1144	1029	0.40
35	B₁	1056	951	1.20
36	B₁	959	863	3.03
37	B₁	878	791	0.67
38	B₁	487	439	0.00
39	B₂	3276	2948	142.83
40	B₂	3259	2933	17.50
41	B₂	3209	2888	87.62
42	B₂	1652	1487	3.76
43	B₂	1492	1343	3.61
44	B₂	1441	1297	0.91
45	B₂	1402	1262	0.68
46	B₂	1324	1191	0.35
47	B₂	1212	1091	0.56
48	B₂	1061	955	0.96
49	B₂	880	792	5.97
50	B₂	836	753	0.06
51	B₂	367	330	0.08

Unscaled Zero Point Vibrational Energy (zpe) 41867.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 37676.7 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 HF/LANL2DZ

A	B	C
0.12314	0.10665	0.09212

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.134	0.340
C3	0.000	-1.134	0.340
C4	1.258	0.783	-0.494
C5	-1.258	0.783	-0.494
C6	-1.258	-0.783	-0.494
C7	1.258	-0.783	-0.494
H8	-0.881	0.000	2.023
H9	0.881	0.000	2.023
H10	0.000	2.145	0.724
H11	0.000	-2.145	0.724
H12	2.154	1.173	-0.025
H13	-2.154	-1.173	-0.025
H14	2.154	-1.173	-0.025
H15	-2.154	1.173	-0.025
H16	1.210	-1.199	-1.493
H17	-1.210	1.199	-1.493
H18	1.210	1.199	-1.493
H19	-1.210	-1.199	-1.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5464	1.5464	2.3972	2.3972	2.3972	2.3972	1.0839	1.0839	2.2460	2.2460	2.8321	2.8321	2.8321	2.8321	3.3493	3.3493	3.3493	3.3493
C2	1.5464		2.2688	1.5493	1.5493	2.4399	2.4399	2.2123	2.2123	1.0807	3.3014	2.1851	3.1776	3.1776	2.1851	3.2042	2.1974	2.1974	3.2042
C3	1.5464	2.2688		2.4399	2.4399	1.5493	1.5493	2.2123	2.2123	3.3014	1.0807	3.1776	2.1851	2.1851	3.1776	2.1974	3.2042	3.2042	2.1974
C4	2.3972	1.5493	2.4399		2.5152	2.9628	1.5658	3.3939	2.6624	2.2178	3.4110	1.0841	3.9603	2.2019	3.4657	2.2197	2.6944	1.0834	3.3186
C5	2.3972	1.5493	2.4399	2.5152		1.5658	2.9628	2.6624	3.3939	2.2178	3.4110	3.4657	2.2019	3.9603	1.0841	3.3186	1.0834	2.6944	2.2197
C6	2.3972	2.4399	1.5493	2.9628	1.5658		2.5152	2.6624	3.3939	3.4110	2.2178	3.9603	1.0841	3.4657	2.2019	2.6944	2.2197	3.3186	1.0834
C7	2.3972	2.4399	1.5493	1.5658	2.9628	2.5152		3.3939	2.6624	3.4110	2.2178	2.2019	3.4657	1.0841	3.9603	1.0834	3.3186	2.2197	2.6944
H8	1.0839	2.2123	2.2123	3.3939	2.6624	2.6624	3.3939		1.7613	2.6575	2.6575	3.8444	2.6816	3.8444	2.6816	4.2625	3.7292	4.2625	3.7292
H9	1.0839	2.2123	2.2123	2.6624	3.3939	3.3939	2.6624	1.7613		2.6575	2.6575	2.6816	3.8444	2.6816	3.8444	3.7292	4.2625	3.7292	4.2625
H10	2.2460	1.0807	3.3014	2.2178	2.2178	3.4110	3.4110	2.6575	2.6575		4.2892	2.4789	4.0258	4.0258	2.4789	4.1900	2.6970	2.6970	4.1900
H11	2.2460	3.3014	1.0807	3.4110	3.4110	2.2178	2.2178	2.6575	2.6575	4.2892		4.0258	2.4789	2.4789	4.0258	2.6970	4.1900	4.1900	2.6970
H12	2.8321	2.1851	3.1776	1.0841	3.4657	3.9603	2.2019	3.8444	2.6816	2.4789	4.0258		4.9054	2.3458	4.3081	2.9446	3.6704	1.7456	4.3698
H13	2.8321	3.1776	2.1851	3.9603	2.2019	1.0841	3.4657	2.6816	3.8444	4.0258	2.4789	4.9054		4.3081	2.3458	3.6704	2.9446	4.3698	1.7456
H14	2.8321	3.1776	2.1851	2.2019	3.9603	3.4657	1.0841	3.8444	2.6816	4.0258	2.4789	2.3458	4.3081		4.9054	1.7456	4.3698	2.9446	3.6704
H15	2.8321	2.1851	3.1776	3.4657	1.0841	2.2019	3.9603	2.6816	3.8444	2.4789	4.0258	4.3081	2.3458	4.9054		4.3698	1.7456	3.6704	2.9446
H16	3.3493	3.2042	2.1974	2.2197	3.3186	2.6944	1.0834	4.2625	3.7292	4.1900	2.6970	2.9446	3.6704	1.7456	4.3698		3.4061	2.3971	2.4197
H17	3.3493	2.1974	3.2042	2.6944	1.0834	2.2197	3.3186	3.7292	4.2625	2.6970	4.1900	3.6704	2.9446	4.3698	1.7456	3.4061		2.4197	2.3971
H18	3.3493	2.1974	3.2042	1.0834	2.6944	3.3186	2.2197	4.2625	3.7292	2.6970	4.1900	1.7456	4.3698	2.9446	3.6704	2.3971	2.4197		3.4061
H19	3.3493	3.2042	2.1974	3.3186	2.2197	1.0834	2.6944	3.7292	4.2625	4.1900	2.6970	4.3698	1.7456	3.6704	2.9446	2.4197	2.3971	3.4061

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.497	C1	C2	C5	101.497
C1	C2	H10	116.383	C1	C3	C6	101.497
C1	C3	C7	101.497	C1	C3	H11	116.383
C2	C1	C3	94.377	C2	C1	H8	113.340
C2	C1	H9	113.340	C2	C4	C7	103.113
C2	C4	H12	110.911	C2	C4	H18	111.938
C2	C5	C6	103.113	C2	C5	H15	110.911
C2	C5	H17	111.938	C3	C1	H8	113.340
C3	C1	H9	113.340	C3	C6	C5	103.113
C3	C6	H13	110.911	C3	C6	H19	111.938
C3	C7	C4	103.113	C3	C7	H14	110.911
C3	C7	H16	111.938	C4	C2	C5	108.529
C4	C2	H10	113.781	C4	C7	H14	111.084
C4	C7	H16	112.561	C5	C2	H10	113.781
C5	C6	H13	111.084	C5	C6	H19	112.561
C6	C3	C7	108.529	C6	C3	H11	113.781
C6	C5	H15	111.084	C6	C5	H17	112.561
C7	C3	H11	113.781	C7	C4	H12	111.084
C7	C4	H18	112.561	H8	C1	H9	108.681
H12	C4	H18	107.288	H13	C6	H19	107.288
H14	C7	H16	107.288	H15	C5	H17	107.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.147
3	C	-0.147
4	C	-0.387
5	C	-0.387
6	C	-0.387
7	C	-0.387
8	H	0.184
9	H	0.184
10	H	0.219
11	H	0.219
12	H	0.193
13	H	0.193
14	H	0.193
15	H	0.193
16	H	0.167
17	H	0.167
18	H	0.167
19	H	0.167

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	0.051	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.716	0.000	0.000
y	0.000	-46.037	0.000
z	0.000	0.000	-45.548

Traceless
	x	y	z
x	0.076	0.000	0.000
y	0.000	-0.405	0.000
z	0.000	0.000	0.329

Polar
3z²-r²	0.658
x²-y²	0.321
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	9.763	0.000	0.000
y	0.000	9.539	0.000
z	0.000	0.000	9.186

<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: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)