CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-272.061200
Energy at 298.15K	-272.076602
Nuclear repulsion energy	328.678094

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	2937	127.53
2	A₁	3266	2934	15.92
3	A₁	3224	2897	13.58
4	A₁	3213	2887	53.68
5	A₁	1679	1509	0.04
6	A₁	1648	1480	2.79
7	A₁	1492	1341	0.65
8	A₁	1428	1283	0.65
9	A₁	1279	1149	1.07
10	A₁	1083	973	0.03
11	A₁	996	895	0.87
12	A₁	948	851	0.60
13	A₁	886	796	0.15
14	A₁	817	734	0.68
15	A₁	430	387	0.00
16	A₂	3237	2908	0.00
17	A₂	3208	2883	0.00
18	A₂	1633	1467	0.00
19	A₂	1475	1325	0.00
20	A₂	1443	1297	0.00
21	A₂	1361	1223	0.00
22	A₂	1247	1120	0.00
23	A₂	1051	944	0.00
24	A₂	1036	931	0.00
25	A₂	587	528	0.00
26	A₂	171	154	0.00
27	B₁	3262	2931	88.79
28	B₁	3253	2923	6.98
29	B₁	3223	2896	109.37
30	B₁	1657	1489	2.30
31	B₁	1488	1337	0.76
32	B₁	1386	1245	1.66
33	B₁	1228	1103	0.11
34	B₁	1131	1016	0.13
35	B₁	1049	942	0.35
36	B₁	961	864	0.55
37	B₁	869	781	0.12
38	B₁	483	434	0.05
39	B₂	3259	2928	131.71
40	B₂	3243	2914	16.26
41	B₂	3209	2883	58.17
42	B₂	1646	1479	0.26
43	B₂	1493	1341	0.28
44	B₂	1422	1278	0.20
45	B₂	1407	1264	0.44
46	B₂	1323	1189	0.26
47	B₂	1202	1080	0.14
48	B₂	1039	934	0.41
49	B₂	881	791	1.44
50	B₂	828	744	0.06
51	B₂	361	325	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41704.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 37471.1 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 HF/6-31G*

A	B	C
0.12440	0.10765	0.09293

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

Geometric Data calculated at HF/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.381
C2	0.000	1.128	0.337
C3	0.000	-1.128	0.337
C4	1.251	0.779	-0.491
C5	-1.251	0.779	-0.491
C6	-1.251	-0.779	-0.491
C7	1.251	-0.779	-0.491
H8	-0.882	0.000	2.014
H9	0.882	0.000	2.014
H10	0.000	2.141	0.723
H11	0.000	-2.141	0.723
H12	2.147	1.168	-0.016
H13	-2.147	-1.168	-0.016
H14	2.147	-1.168	-0.016
H15	-2.147	1.168	-0.016
H16	1.211	-1.198	-1.490
H17	-1.211	1.198	-1.490
H18	1.211	1.198	-1.490
H19	-1.211	-1.198	-1.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5371	1.5371	2.3824	2.3824	2.3824	2.3824	1.0862	1.0862	2.2399	2.2399	2.8150	2.8150	2.8150	2.8150	3.3389	3.3389	3.3389	3.3389
C2	1.5371		2.2559	1.5404	1.5404	2.4261	2.4261	2.2058	2.2058	1.0839	3.2915	2.1761	3.1628	3.1628	2.1761	3.1965	2.1932	2.1932	3.1965
C3	1.5371	2.2559		2.4261	2.4261	1.5404	1.5404	2.2058	2.2058	3.2915	1.0839	3.1628	2.1761	2.1761	3.1628	2.1932	3.1965	3.1965	2.1932
C4	2.3824	1.5404	2.4261		2.5029	2.9478	1.5572	3.3816	2.6492	2.2122	3.4002	1.0856	3.9449	2.1943	3.4534	2.2159	2.6906	1.0851	3.3124
C5	2.3824	1.5404	2.4261	2.5029		1.5572	2.9478	2.6492	3.3816	2.2122	3.4002	3.4534	2.1943	3.9449	1.0856	3.3124	1.0851	2.6906	2.2159
C6	2.3824	2.4261	1.5404	2.9478	1.5572		2.5029	2.6492	3.3816	3.4002	2.2122	3.9449	1.0856	3.4534	2.1943	2.6906	2.2159	3.3124	1.0851
C7	2.3824	2.4261	1.5404	1.5572	2.9478	2.5029		3.3816	2.6492	3.4002	2.2122	2.1943	3.4534	1.0856	3.9449	1.0851	3.3124	2.2159	2.6906
H8	1.0862	2.2058	2.2058	3.3816	2.6492	2.6492	3.3816		1.7648	2.6516	2.6516	3.8292	2.6617	3.8292	2.6617	4.2547	3.7186	4.2547	3.7186
H9	1.0862	2.2058	2.2058	2.6492	3.3816	3.3816	2.6492	1.7648		2.6516	2.6516	2.6617	3.8292	2.6617	3.8292	3.7186	4.2547	3.7186	4.2547
H10	2.2399	1.0839	3.2915	2.2122	2.2122	3.4002	3.4002	2.6516	2.6516		4.2818	2.4703	4.0126	4.0126	2.4703	4.1851	2.6929	2.6929	4.1851
H11	2.2399	3.2915	1.0839	3.4002	3.4002	2.2122	2.2122	2.6516	2.6516	4.2818		4.0126	2.4703	2.4703	4.0126	2.6929	4.1851	4.1851	2.6929
H12	2.8150	2.1761	3.1628	1.0856	3.4534	3.9449	2.1943	3.8292	2.6617	2.4703	4.0126		4.8878	2.3351	4.2939	2.9408	3.6675	1.7467	4.3644
H13	2.8150	3.1628	2.1761	3.9449	2.1943	1.0856	3.4534	2.6617	3.8292	4.0126	2.4703	4.8878		4.2939	2.3351	3.6675	2.9408	4.3644	1.7467
H14	2.8150	3.1628	2.1761	2.1943	3.9449	3.4534	1.0856	3.8292	2.6617	4.0126	2.4703	2.3351	4.2939		4.8878	1.7467	4.3644	2.9408	3.6675
H15	2.8150	2.1761	3.1628	3.4534	1.0856	2.1943	3.9449	2.6617	3.8292	2.4703	4.0126	4.2939	2.3351	4.8878		4.3644	1.7467	3.6675	2.9408
H16	3.3389	3.1965	2.1932	2.2159	3.3124	2.6906	1.0851	4.2547	3.7186	4.1851	2.6929	2.9408	3.6675	1.7467	4.3644		3.4075	2.3970	2.4219
H17	3.3389	2.1932	3.1965	2.6906	1.0851	2.2159	3.3124	3.7186	4.2547	2.6929	4.1851	3.6675	2.9408	4.3644	1.7467	3.4075		2.4219	2.3970
H18	3.3389	2.1932	3.1965	1.0851	2.6906	3.3124	2.2159	4.2547	3.7186	2.6929	4.1851	1.7467	4.3644	2.9408	3.6675	2.3970	2.4219		3.4075
H19	3.3389	3.1965	2.1932	3.3124	2.2159	1.0851	2.6906	3.7186	4.2547	4.1851	2.6929	4.3644	1.7467	3.6675	2.9408	2.4219	2.3970	3.4075

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.451	C1	C2	C5	101.451
C1	C2	H10	116.360	C1	C3	C6	101.451
C1	C3	C7	101.451	C1	C3	H11	116.360
C2	C1	C3	94.412	C2	C1	H8	113.338
C2	C1	H9	113.338	C2	C4	C7	103.107
C2	C4	H12	110.733	C2	C4	H18	112.138
C2	C5	C6	103.107	C2	C5	H15	110.733
C2	C5	H17	112.138	C3	C1	H8	113.338
C3	C1	H9	113.338	C3	C6	C5	103.107
C3	C6	H13	110.733	C3	C6	H19	112.138
C3	C7	C4	103.107	C3	C7	H14	110.733
C3	C7	H16	112.138	C4	C2	C5	108.666
C4	C2	H10	113.771	C4	C7	H14	110.994
C4	C7	H16	112.764	C5	C2	H10	113.771
C5	C6	H13	110.994	C5	C6	H19	112.764
C6	C3	C7	108.666	C6	C3	H11	113.771
C6	C5	H15	110.994	C6	C5	H17	112.764
C7	C3	H11	113.771	C7	C4	H12	110.994
C7	C4	H18	112.764	H8	C1	H9	108.659
H12	C4	H18	107.161	H13	C6	H19	107.161
H14	C7	H16	107.161	H15	C5	H17	107.161

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.186
3	C	-0.186
4	C	-0.320
5	C	-0.320
6	C	-0.320
7	C	-0.320
8	H	0.163
9	H	0.163
10	H	0.168
11	H	0.168
12	H	0.165
13	H	0.165
14	H	0.165
15	H	0.165
16	H	0.162
17	H	0.162
18	H	0.162
19	H	0.162

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.327	0.000	0.000
y	0.000	-45.500	0.000
z	0.000	0.000	-45.120

Traceless
	x	y	z
x	-0.018	0.000	0.000
y	0.000	-0.276	0.000
z	0.000	0.000	0.294

Polar
3z²-r²	0.587
x²-y²	0.172
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	9.883	0.000	0.000
y	0.000	9.459	0.000
z	0.000	0.000	9.317

<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/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: HF/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)