CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-273.785731
Energy at 298.15K	-273.800589
HF Energy	-273.785731
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2999	117.54
2	A₁	3051	2991	0.72
3	A₁	3007	2948	11.00
4	A₁	2999	2940	58.86
5	A₁	1527	1497	0.06
6	A₁	1492	1463	3.20
7	A₁	1334	1307	0.21
8	A₁	1273	1248	0.84
9	A₁	1154	1131	1.01
10	A₁	992	973	0.05
11	A₁	918	900	0.84
12	A₁	873	856	0.76
13	A₁	814	798	0.01
14	A₁	749	734	0.65
15	A₁	404	396	0.00
16	A₂	3032	2973	0.00
17	A₂	2995	2936	0.00
18	A₂	1484	1455	0.00
19	A₂	1313	1287	0.00
20	A₂	1288	1262	0.00
21	A₂	1226	1202	0.00
22	A₂	1129	1107	0.00
23	A₂	956	938	0.00
24	A₂	948	930	0.00
25	A₂	540	530	0.00
26	A₂	164	160	0.00
27	B₁	3054	2994	74.40
28	B₁	3048	2988	5.29
29	B₁	3006	2947	105.96
30	B₁	1503	1473	2.31
31	B₁	1336	1310	1.18
32	B₁	1224	1200	1.64
33	B₁	1120	1098	0.14
34	B₁	1029	1009	0.18
35	B₁	950	932	0.39
36	B₁	886	868	0.62
37	B₁	799	783	0.22
38	B₁	450	441	0.02
39	B₂	3046	2986	108.29
40	B₂	3035	2976	17.76
41	B₂	2994	2936	61.51
42	B₂	1498	1469	0.32
43	B₂	1333	1307	0.05
44	B₂	1275	1250	0.00
45	B₂	1260	1235	0.45
46	B₂	1169	1146	0.30
47	B₂	1080	1059	0.04
48	B₂	954	935	0.24
49	B₂	814	798	1.13
50	B₂	756	741	0.01
51	B₂	342	336	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38338.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 37587.2 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 B97D3/6-31G*

A	B	C
0.12249	0.10642	0.09193

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.135	0.341
C3	0.000	-1.135	0.341
C4	1.256	0.784	-0.495
C5	-1.256	0.784	-0.495
C6	-1.256	-0.784	-0.495
C7	1.256	-0.784	-0.495
H8	-0.896	0.000	2.031
H9	0.896	0.000	2.031
H10	0.000	2.160	0.735
H11	0.000	-2.160	0.735
H12	2.165	1.180	-0.017
H13	-2.165	-1.180	-0.017
H14	2.165	-1.180	-0.017
H15	-2.165	1.180	-0.017
H16	1.206	-1.208	-1.508
H17	-1.206	1.208	-1.508
H18	1.206	1.208	-1.508
H19	-1.206	-1.208	-1.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5459	1.5459	2.3974	2.3974	2.3974	2.3974	1.1006	1.1006	2.2577	2.2577	2.8392	2.8392	2.8392	2.8392	3.3641	3.3641	3.3641	3.3641
C2	1.5459		2.2699	1.5491	1.5491	2.4409	2.4409	2.2236	2.2236	1.0981	3.3186	2.1947	3.1893	3.1893	2.1947	3.2192	2.2089	2.2089	3.2192
C3	1.5459	2.2699		2.4409	2.4409	1.5491	1.5491	2.2236	2.2236	3.3186	1.0981	3.1893	2.1947	2.1947	3.1893	2.2089	3.2192	3.2192	2.2089
C4	2.3974	1.5491	2.4409		2.5118	2.9608	1.5675	3.4090	2.6688	2.2323	3.4286	1.1002	3.9728	2.2155	3.4764	2.2353	2.6956	1.0997	3.3246
C5	2.3974	1.5491	2.4409	2.5118		1.5675	2.9608	2.6688	3.4090	2.2323	3.4286	3.4764	2.2155	3.9728	1.1002	3.3246	1.0997	2.6956	2.2353
C6	2.3974	2.4409	1.5491	2.9608	1.5675		2.5118	2.6688	3.4090	3.4286	2.2323	3.9728	1.1002	3.4764	2.2155	2.6956	2.2353	3.3246	1.0997
C7	2.3974	2.4409	1.5491	1.5675	2.9608	2.5118		3.4090	2.6688	3.4286	2.2323	2.2155	3.4764	1.1002	3.9728	1.0997	3.3246	2.2353	2.6956
H8	1.1006	2.2236	2.2236	3.4090	2.6688	2.6688	3.4090		1.7912	2.6737	2.6737	3.8668	2.6828	3.8668	2.6828	4.2893	3.7522	4.2893	3.7522
H9	1.1006	2.2236	2.2236	2.6688	3.4090	3.4090	2.6688	1.7912		2.6737	2.6737	2.6828	3.8668	2.6828	3.8668	3.7522	4.2893	3.7522	4.2893
H10	2.2577	1.0981	3.3186	2.2323	2.2323	3.4286	3.4286	2.6737	2.6737		4.3204	2.4927	4.0504	4.0504	2.4927	4.2223	2.7185	2.7185	4.2223
H11	2.2577	3.3186	1.0981	3.4286	3.4286	2.2323	2.2323	2.6737	2.6737	4.3204		4.0504	2.4927	2.4927	4.0504	2.7185	4.2223	4.2223	2.7185
H12	2.8392	2.1947	3.1893	1.1002	3.4764	3.9728	2.2155	3.8668	2.6828	2.4927	4.0504		4.9305	2.3591	4.3294	2.9736	3.6854	1.7727	4.3911
H13	2.8392	3.1893	2.1947	3.9728	2.2155	1.1002	3.4764	2.6828	3.8668	4.0504	2.4927	4.9305		4.3294	2.3591	3.6854	2.9736	4.3911	1.7727
H14	2.8392	3.1893	2.1947	2.2155	3.9728	3.4764	1.1002	3.8668	2.6828	4.0504	2.4927	2.3591	4.3294		4.9305	1.7727	4.3911	2.9736	3.6854
H15	2.8392	2.1947	3.1893	3.4764	1.1002	2.2155	3.9728	2.6828	3.8668	2.4927	4.0504	4.3294	2.3591	4.9305		4.3911	1.7727	3.6854	2.9736
H16	3.3641	3.2192	2.2089	2.2353	3.3246	2.6956	1.0997	4.2893	3.7522	4.2223	2.7185	2.9736	3.6854	1.7727	4.3911		3.4134	2.4160	2.4113
H17	3.3641	2.2089	3.2192	2.6956	1.0997	2.2353	3.3246	3.7522	4.2893	2.7185	4.2223	3.6854	2.9736	4.3911	1.7727	3.4134		2.4113	2.4160
H18	3.3641	2.2089	3.2192	1.0997	2.6956	3.3246	2.2353	4.2893	3.7522	2.7185	4.2223	1.7727	4.3911	2.9736	3.6854	2.4160	2.4113		3.4134
H19	3.3641	3.2192	2.2089	3.3246	2.2353	1.0997	2.6956	3.7522	4.2893	4.2223	2.7185	4.3911	1.7727	3.6854	2.9736	2.4113	2.4160	3.4134

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.538	C1	C2	C5	101.538
C1	C2	H10	116.211	C1	C3	C6	101.538
C1	C3	C7	101.538	C1	C3	H11	116.211
C2	C1	C3	94.406	C2	C1	H8	113.288
C2	C1	H9	113.288	C2	C4	C7	103.084
C2	C4	H12	110.797	C2	C4	H18	111.943
C2	C5	C6	103.084	C2	C5	H15	110.797
C2	C5	H17	111.943	C3	C1	H8	113.288
C3	C1	H9	113.288	C3	C6	C5	103.084
C3	C6	H13	110.797	C3	C6	H19	111.943
C3	C7	C4	103.084	C3	C7	H14	110.797
C3	C7	H16	111.943	C4	C2	C5	108.461
C4	C2	H10	113.854	C4	C7	H14	111.069
C4	C7	H16	112.760	C5	C2	H10	113.854
C5	C6	H13	111.069	C5	C6	H19	112.760
C6	C3	C7	108.461	C6	C3	H11	113.854
C6	C5	H15	111.069	C6	C5	H17	112.760
C7	C3	H11	113.854	C7	C4	H12	111.069
C7	C4	H18	112.760	H8	C1	H9	108.829
H12	C4	H18	107.241	H13	C6	H19	107.241
H14	C7	H16	107.241	H15	C5	H17	107.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.106
3	C	-0.106
4	C	-0.277
5	C	-0.277
6	C	-0.277
7	C	-0.277
8	H	0.134
9	H	0.134
10	H	0.119
11	H	0.119
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136

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	0.062	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.526	0.000	0.000
y	0.000	-44.850	0.000
z	0.000	0.000	-44.374

Traceless
	x	y	z
x	0.086	0.000	0.000
y	0.000	-0.400	0.000
z	0.000	0.000	0.314

Polar
3z²-r²	0.627
x²-y²	0.324
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	10.589	0.000	0.000
y	0.000	10.080	0.000
z	0.000	0.000	9.921

<r²> (average value of r²) Å²

<r²>	180.108
(<r²>)^1/2	13.420

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)