CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-273.991409
Energy at 298.15K	-274.006375
Nuclear repulsion energy	326.693868

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2991	110.31
2	A₁	3096	2985	0.07
3	A₁	3054	2945	13.53
4	A₁	3045	2936	55.39
5	A₁	1533	1478	0.26
6	A₁	1499	1446	5.95
7	A₁	1347	1299	1.37
8	A₁	1286	1240	0.79
9	A₁	1164	1122	0.75
10	A₁	1001	965	0.06
11	A₁	928	895	1.48
12	A₁	880	849	1.29
13	A₁	821	791	0.08
14	A₁	758	731	0.74
15	A₁	405	390	0.00
16	A₂	3076	2966	0.00
17	A₂	3042	2933	0.00
18	A₂	1489	1436	0.00
19	A₂	1327	1279	0.00
20	A₂	1305	1258	0.00
21	A₂	1237	1193	0.00
22	A₂	1140	1099	0.00
23	A₂	965	931	0.00
24	A₂	957	923	0.00
25	A₂	547	528	0.00
26	A₂	169	163	0.00
27	B₁	3097	2986	70.48
28	B₁	3091	2981	5.03
29	B₁	3053	2944	101.77
30	B₁	1509	1455	5.04
31	B₁	1349	1301	0.12
32	B₁	1239	1195	2.53
33	B₁	1129	1088	0.07
34	B₁	1038	1001	0.40
35	B₁	960	925	0.37
36	B₁	894	862	1.08
37	B₁	805	776	0.28
38	B₁	453	437	0.03
39	B₂	3091	2980	102.20
40	B₂	3078	2968	13.85
41	B₂	3042	2933	62.09
42	B₂	1502	1448	1.53
43	B₂	1346	1298	1.21
44	B₂	1290	1244	0.15
45	B₂	1272	1226	0.77
46	B₂	1186	1144	0.28
47	B₂	1093	1054	0.18
48	B₂	963	929	0.47
49	B₂	821	792	1.93
50	B₂	764	737	0.08
51	B₂	343	330	0.15

Unscaled Zero Point Vibrational Energy (zpe) 38789.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 37401.1 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/6-31+G**

A	B	C
0.12282	0.10651	0.09197

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.389
C2	0.000	1.134	0.340
C3	0.000	-1.134	0.340
C4	1.257	0.783	-0.494
C5	-1.257	0.783	-0.494
C6	-1.257	-0.783	-0.494
C7	1.257	-0.783	-0.494
H8	-0.891	0.000	2.028
H9	0.891	0.000	2.028
H10	0.000	2.156	0.731
H11	0.000	-2.156	0.731
H12	2.162	1.178	-0.018
H13	-2.162	-1.178	-0.018
H14	2.162	-1.178	-0.018
H15	-2.162	1.178	-0.018
H16	1.210	-1.206	-1.503
H17	-1.210	1.206	-1.503
H18	1.210	1.206	-1.503
H19	-1.210	-1.206	-1.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5451	1.5451	2.3957	2.3957	2.3957	2.3957	1.0963	1.0963	2.2542	2.2542	2.8359	2.8359	2.8359	2.8359	3.3594	3.3594	3.3594	3.3594
C2	1.5451		2.2682	1.5485	1.5485	2.4394	2.4394	2.2202	2.2202	1.0941	3.3132	2.1918	3.1854	3.1854	2.1918	3.2154	2.2059	2.2059	3.2154
C3	1.5451	2.2682		2.4394	2.4394	1.5485	1.5485	2.2202	2.2202	3.3132	1.0941	3.1854	2.1918	2.1918	3.1854	2.2059	3.2154	3.2154	2.2059
C4	2.3957	1.5485	2.4394		2.5136	2.9617	1.5664	3.4038	2.6656	2.2280	3.4232	1.0958	3.9697	2.2115	3.4740	2.2314	2.6985	1.0955	3.3258
C5	2.3957	1.5485	2.4394	2.5136		1.5664	2.9617	2.6656	3.4038	2.2280	3.4232	3.4740	2.2115	3.9697	1.0958	3.3258	1.0955	2.6985	2.2314
C6	2.3957	2.4394	1.5485	2.9617	1.5664		2.5136	2.6656	3.4038	3.4232	2.2280	3.9697	1.0958	3.4740	2.2115	2.6985	2.2314	3.3258	1.0955
C7	2.3957	2.4394	1.5485	1.5664	2.9617	2.5136		3.4038	2.6656	3.4232	2.2280	2.2115	3.4740	1.0958	3.9697	1.0955	3.3258	2.2314	2.6985
H8	1.0963	2.2202	2.2202	3.4038	2.6656	2.6656	3.4038		1.7825	2.6691	2.6691	3.8594	2.6811	3.8594	2.6811	4.2822	3.7449	4.2822	3.7449
H9	1.0963	2.2202	2.2202	2.6656	3.4038	3.4038	2.6656	1.7825		2.6691	2.6691	2.6811	3.8594	2.6811	3.8594	3.7449	4.2822	3.7449	4.2822
H10	2.2542	1.0941	3.3132	2.2280	2.2280	3.4232	3.4232	2.6691	2.6691		4.3118	2.4883	4.0433	4.0433	2.4883	4.2142	2.7124	2.7124	4.2142
H11	2.2542	3.3132	1.0941	3.4232	3.4232	2.2280	2.2280	2.6691	2.6691	4.3118		4.0433	2.4883	2.4883	4.0433	2.7124	4.2142	4.2142	2.7124
H12	2.8359	2.1918	3.1854	1.0958	3.4740	3.9697	2.2115	3.8594	2.6811	2.4883	4.0433		4.9237	2.3556	4.3236	2.9656	3.6842	1.7640	4.3882
H13	2.8359	3.1854	2.1918	3.9697	2.2115	1.0958	3.4740	2.6811	3.8594	4.0433	2.4883	4.9237		4.3236	2.3556	3.6842	2.9656	4.3882	1.7640
H14	2.8359	3.1854	2.1918	2.2115	3.9697	3.4740	1.0958	3.8594	2.6811	4.0433	2.4883	2.3556	4.3236		4.9237	1.7640	4.3882	2.9656	3.6842
H15	2.8359	2.1918	3.1854	3.4740	1.0958	2.2115	3.9697	2.6811	3.8594	2.4883	4.0433	4.3236	2.3556	4.9237		4.3882	1.7640	3.6842	2.9656
H16	3.3594	3.2154	2.2059	2.2314	3.3258	2.6985	1.0955	4.2822	3.7449	4.2142	2.7124	2.9656	3.6842	1.7640	4.3882		3.4169	2.4127	2.4196
H17	3.3594	2.2059	3.2154	2.6985	1.0955	2.2314	3.3258	3.7449	4.2822	2.7124	4.2142	3.6842	2.9656	4.3882	1.7640	3.4169		2.4196	2.4127
H18	3.3594	2.2059	3.2154	1.0955	2.6985	3.3258	2.2314	4.2822	3.7449	2.7124	4.2142	1.7640	4.3882	2.9656	3.6842	2.4127	2.4196		3.4169
H19	3.3594	3.2154	2.2059	3.3258	2.2314	1.0955	2.6985	3.7449	4.2822	4.2142	2.7124	4.3882	1.7640	3.6842	2.9656	2.4196	2.4127	3.4169

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.499	C1	C2	C5	101.499
C1	C2	H10	116.283	C1	C3	C6	101.499
C1	C3	C7	101.499	C1	C3	H11	116.283
C2	C1	C3	94.445	C2	C1	H8	113.297
C2	C1	H9	113.297	C2	C4	C7	103.098
C2	C4	H12	110.800	C2	C4	H18	111.950
C2	C5	C6	103.098	C2	C5	H15	110.800
C2	C5	H17	111.950	C3	C1	H8	113.297
C3	C1	H9	113.297	C3	C6	C5	103.098
C3	C6	H13	110.800	C3	C6	H19	111.950
C3	C7	C4	103.098	C3	C7	H14	110.800
C3	C7	H16	111.950	C4	C2	C5	108.506
C4	C2	H10	113.834	C4	C7	H14	111.106
C4	C7	H16	112.722	C5	C2	H10	113.834
C5	C6	H13	111.106	C5	C6	H19	112.722
C6	C3	C7	108.506	C6	C3	H11	113.834
C6	C5	H15	111.106	C6	C5	H17	112.722
C7	C3	H11	113.834	C7	C4	H12	111.106
C7	C4	H18	112.722	H8	C1	H9	108.771
H12	C4	H18	107.221	H13	C6	H19	107.221
H14	C7	H16	107.221	H15	C5	H17	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	0.156
3	C	0.156
4	C	-0.364
5	C	-0.364
6	C	-0.364
7	C	-0.364
8	H	0.137
9	H	0.137
10	H	0.115
11	H	0.115
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134

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	0.086	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.758	0.000	0.000
y	0.000	-46.027	0.000
z	0.000	0.000	-45.559

Traceless
	x	y	z
x	0.035	0.000	0.000
y	0.000	-0.368	0.000
z	0.000	0.000	0.333

Polar
3z²-r²	0.667
x²-y²	0.269
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	11.546	0.000	0.000
y	0.000	11.190	0.000
z	0.000	0.000	10.859

<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/6-31+G**

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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)