CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-273.989620
Energy at 298.15K	-274.004592
Nuclear repulsion energy	327.109682

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2992	92.02
2	A₁	3094	2986	0.10
3	A₁	3052	2945	12.81
4	A₁	3042	2935	44.68
5	A₁	1526	1472	0.09
6	A₁	1492	1440	3.40
7	A₁	1349	1302	0.25
8	A₁	1285	1240	0.74
9	A₁	1165	1125	0.75
10	A₁	1004	969	0.02
11	A₁	933	900	0.64
12	A₁	883	852	0.74
13	A₁	822	793	0.03
14	A₁	760	733	0.67
15	A₁	402	388	0.01
16	A₂	3073	2966	0.00
17	A₂	3040	2934	0.00
18	A₂	1484	1432	0.00
19	A₂	1328	1281	0.00
20	A₂	1307	1261	0.00
21	A₂	1239	1196	0.00
22	A₂	1141	1101	0.00
23	A₂	967	933	0.00
24	A₂	957	924	0.00
25	A₂	548	529	0.00
26	A₂	169	164	0.00
27	B₁	3095	2987	60.40
28	B₁	3089	2981	4.71
29	B₁	3051	2944	82.87
30	B₁	1502	1449	2.55
31	B₁	1351	1304	0.96
32	B₁	1236	1193	1.26
33	B₁	1126	1087	0.16
34	B₁	1037	1001	0.13
35	B₁	960	926	0.29
36	B₁	900	869	0.55
37	B₁	801	773	0.24
38	B₁	449	433	0.00
39	B₂	3089	2980	88.46
40	B₂	3076	2969	13.33
41	B₂	3040	2934	49.59
42	B₂	1497	1445	0.39
43	B₂	1350	1303	0.03
44	B₂	1292	1246	0.03
45	B₂	1274	1230	0.53
46	B₂	1185	1144	0.38
47	B₂	1095	1056	0.00
48	B₂	965	932	0.13
49	B₂	825	796	0.92
50	B₂	765	738	0.00
51	B₂	339	328	0.12

Unscaled Zero Point Vibrational Energy (zpe) 38776.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37419.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.12308	0.10678	0.09225

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.389
C2	0.000	1.132	0.340
C3	0.000	-1.132	0.340
C4	1.255	0.782	-0.493
C5	-1.255	0.782	-0.493
C6	-1.255	-0.782	-0.493
C7	1.255	-0.782	-0.493
H8	-0.890	0.000	2.026
H9	0.890	0.000	2.026
H10	0.000	2.153	0.729
H11	0.000	-2.153	0.729
H12	2.159	1.176	-0.020
H13	-2.159	-1.176	-0.020
H14	2.159	-1.176	-0.020
H15	-2.159	1.176	-0.020
H16	1.208	-1.205	-1.501
H17	-1.208	1.205	-1.501
H18	1.208	1.205	-1.501
H19	-1.208	-1.205	-1.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5434	1.5434	2.3935	2.3935	2.3935	2.3935	1.0949	1.0949	2.2517	2.2517	2.8338	2.8338	2.8338	2.8338	3.3563	3.3563	3.3563	3.3563
C2	1.5434		2.2649	1.5465	1.5465	2.4362	2.4362	2.2177	2.2177	1.0920	3.3083	2.1898	3.1813	3.1813	2.1898	3.2117	2.2035	2.2035	3.2117
C3	1.5434	2.2649		2.4362	2.4362	1.5465	1.5465	2.2177	2.2177	3.3083	1.0920	3.1813	2.1898	2.1898	3.1813	2.2035	3.2117	3.2117	2.2035
C4	2.3935	1.5465	2.4362		2.5091	2.9569	1.5645	3.4001	2.6636	2.2242	3.4181	1.0945	3.9640	2.2083	3.4691	2.2290	2.6941	1.0941	3.3210
C5	2.3935	1.5465	2.4362	2.5091		1.5645	2.9569	2.6636	3.4001	2.2242	3.4181	3.4691	2.2083	3.9640	1.0945	3.3210	1.0941	2.6941	2.2290
C6	2.3935	2.4362	1.5465	2.9569	1.5645		2.5091	2.6636	3.4001	3.4181	2.2242	3.9640	1.0945	3.4691	2.2083	2.6941	2.2290	3.3210	1.0941
C7	2.3935	2.4362	1.5465	1.5645	2.9569	2.5091		3.4001	2.6636	3.4181	2.2242	2.2083	3.4691	1.0945	3.9640	1.0941	3.3210	2.2290	2.6941
H8	1.0949	2.2177	2.2177	3.4001	2.6636	2.6636	3.4001		1.7801	2.6665	2.6665	3.8562	2.6799	3.8562	2.6799	4.2778	3.7416	4.2778	3.7416
H9	1.0949	2.2177	2.2177	2.6636	3.4001	3.4001	2.6636	1.7801		2.6665	2.6665	2.6799	3.8562	2.6799	3.8562	3.7416	4.2778	3.7416	4.2778
H10	2.2517	1.0920	3.3083	2.2242	2.2242	3.4181	3.4181	2.6665	2.6665		4.3057	2.4858	4.0378	4.0378	2.4858	4.2084	2.7077	2.7077	4.2084
H11	2.2517	3.3083	1.0920	3.4181	3.4181	2.2242	2.2242	2.6665	2.6665	4.3057		4.0378	2.4858	2.4858	4.0378	2.7077	4.2084	4.2084	2.7077
H12	2.8338	2.1898	3.1813	1.0945	3.4691	3.9640	2.2083	3.8562	2.6799	2.4858	4.0378		4.9176	2.3514	4.3190	2.9613	3.6789	1.7610	4.3820
H13	2.8338	3.1813	2.1898	3.9640	2.2083	1.0945	3.4691	2.6799	3.8562	4.0378	2.4858	4.9176		4.3190	2.3514	3.6789	2.9613	4.3820	1.7610
H14	2.8338	3.1813	2.1898	2.2083	3.9640	3.4691	1.0945	3.8562	2.6799	4.0378	2.4858	2.3514	4.3190		4.9176	1.7610	4.3820	2.9613	3.6789
H15	2.8338	2.1898	3.1813	3.4691	1.0945	2.2083	3.9640	2.6799	3.8562	2.4858	4.0378	4.3190	2.3514	4.9176		4.3820	1.7610	3.6789	2.9613
H16	3.3563	3.2117	2.2035	2.2290	3.3210	2.6941	1.0941	4.2778	3.7416	4.2084	2.7077	2.9613	3.6789	1.7610	4.3820		3.4126	2.4105	2.4156
H17	3.3563	2.2035	3.2117	2.6941	1.0941	2.2290	3.3210	3.7416	4.2778	2.7077	4.2084	3.6789	2.9613	4.3820	1.7610	3.4126		2.4156	2.4105
H18	3.3563	2.2035	3.2117	1.0941	2.6941	3.3210	2.2290	4.2778	3.7416	2.7077	4.2084	1.7610	4.3820	2.9613	3.6789	2.4105	2.4156		3.4126
H19	3.3563	3.2117	2.2035	3.3210	2.2290	1.0941	2.6941	3.7416	4.2778	4.2084	2.7077	4.3820	1.7610	3.6789	2.9613	2.4156	2.4105	3.4126

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.541	C1	C2	C5	101.541
C1	C2	H10	116.342	C1	C3	C6	101.541
C1	C3	C7	101.541	C1	C3	H11	116.342
C2	C1	C3	94.404	C2	C1	H8	113.308
C2	C1	H9	113.308	C2	C4	C7	103.089
C2	C4	H12	110.865	C2	C4	H18	111.985
C2	C5	C6	103.089	C2	C5	H15	110.865
C2	C5	H17	111.985	C3	C1	H8	113.308
C3	C1	H9	113.308	C3	C6	C5	103.089
C3	C6	H13	110.865	C3	C6	H19	111.985
C3	C7	C4	103.089	C3	C7	H14	110.865
C3	C7	H16	111.985	C4	C2	C5	108.436
C4	C2	H10	113.802	C4	C7	H14	111.071
C4	C7	H16	112.745	C5	C2	H10	113.802
C5	C6	H13	111.071	C5	C6	H19	112.745
C6	C3	C7	108.436	C6	C3	H11	113.802
C6	C5	H15	111.071	C6	C5	H17	112.745
C7	C3	H11	113.802	C7	C4	H12	111.071
C7	C4	H18	112.745	H8	C1	H9	108.764
H12	C4	H18	107.148	H13	C6	H19	107.148
H14	C7	H16	107.148	H15	C5	H17	107.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	0.011
3	C	0.011
4	C	-0.202
5	C	-0.202
6	C	-0.202
7	C	-0.202
8	H	0.086
9	H	0.086
10	H	0.051
11	H	0.051
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.091
16	H	0.090
17	H	0.090
18	H	0.090
19	H	0.090

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	0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.662	0.000	0.000
y	0.000	-45.006	0.000
z	0.000	0.000	-44.523

Traceless
	x	y	z
x	0.103	0.000	0.000
y	0.000	-0.413	0.000
z	0.000	0.000	0.311

Polar
3z²-r²	0.622
x²-y²	0.344
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	10.631	0.000	0.000
y	0.000	10.171	0.000
z	0.000	0.000	9.939

<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: B3LYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)