CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-274.023810
Energy at 298.15K	-274.038812
Nuclear repulsion energy	327.130594

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2989	116.47
2	A₁	3089	2985	6.77
3	A₁	3048	2946	14.68
4	A₁	3037	2935	53.49
5	A₁	1544	1492	0.33
6	A₁	1509	1458	7.26
7	A₁	1352	1306	1.77
8	A₁	1293	1249	0.94
9	A₁	1173	1133	1.10
10	A₁	1004	970	0.07
11	A₁	931	899	1.26
12	A₁	884	854	1.19
13	A₁	824	796	0.07
14	A₁	762	736	0.81
15	A₁	408	394	0.00
16	A₂	3064	2960	0.00
17	A₂	3036	2933	0.00
18	A₂	1501	1451	0.00
19	A₂	1333	1288	0.00
20	A₂	1314	1270	0.00
21	A₂	1248	1206	0.00
22	A₂	1148	1109	0.00
23	A₂	971	938	0.00
24	A₂	960	928	0.00
25	A₂	552	533	0.00
26	A₂	171	165	0.00
27	B₁	3087	2983	75.88
28	B₁	3080	2976	9.13
29	B₁	3047	2944	101.40
30	B₁	1521	1469	5.93
31	B₁	1355	1309	0.00
32	B₁	1244	1202	2.93
33	B₁	1136	1097	0.07
34	B₁	1045	1010	0.36
35	B₁	961	928	0.54
36	B₁	896	866	1.01
37	B₁	808	781	0.32
38	B₁	456	440	0.01
39	B₂	3083	2979	111.40
40	B₂	3067	2964	14.08
41	B₂	3036	2933	58.91
42	B₂	1514	1463	2.10
43	B₂	1353	1307	2.45
44	B₂	1299	1255	0.04
45	B₂	1280	1237	1.09
46	B₂	1190	1150	0.26
47	B₂	1100	1063	0.23
48	B₂	965	933	0.57
49	B₂	824	796	2.34
50	B₂	767	741	0.06
51	B₂	345	333	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38850.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 37541.6 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/6-311G*

A	B	C
0.12309	0.10682	0.09222

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.387
C2	0.000	1.133	0.340
C3	0.000	-1.133	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	-0.889	0.000	2.026
H9	0.889	0.000	2.026
H10	0.000	2.153	0.731
H11	0.000	-2.153	0.731
H12	2.159	1.177	-0.020
H13	-2.159	-1.177	-0.020
H14	2.159	-1.177	-0.020
H15	-2.159	1.177	-0.020
H16	1.209	-1.205	-1.500
H17	-1.209	1.205	-1.500
H18	1.209	1.205	-1.500
H19	-1.209	-1.205	-1.500

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5433	1.5433	2.3922	2.3922	2.3922	2.3922	1.0944	1.0944	2.2509	2.2509	2.8331	2.8331	2.8331	2.8331	3.3548	3.3548	3.3548	3.3548
C2	1.5433		2.2667	1.5465	1.5465	2.4367	2.4367	2.2175	2.2175	1.0922	3.3097	2.1889	3.1821	3.1821	2.1889	3.2123	2.2034	2.2034	3.2123
C3	1.5433	2.2667		2.4367	2.4367	1.5465	1.5465	2.2175	2.2175	3.3097	1.0922	3.1821	2.1889	2.1889	3.1821	2.2034	3.2123	3.2123	2.2034
C4	2.3922	1.5465	2.4367		2.5093	2.9569	1.5643	3.3990	2.6633	2.2256	3.4189	1.0938	3.9637	2.2086	3.4684	2.2285	2.6952	1.0934	3.3219
C5	2.3922	1.5465	2.4367	2.5093		1.5643	2.9569	2.6633	3.3990	2.2256	3.4189	3.4684	2.2086	3.9637	1.0938	3.3219	1.0934	2.6952	2.2285
C6	2.3922	2.4367	1.5465	2.9569	1.5643		2.5093	2.6633	3.3990	3.4189	2.2256	3.9637	1.0938	3.4684	2.2086	2.6952	2.2285	3.3219	1.0934
C7	2.3922	2.4367	1.5465	1.5643	2.9569	2.5093		3.3990	2.6633	3.4189	2.2256	2.2086	3.4684	1.0938	3.9637	1.0934	3.3219	2.2285	2.6952
H8	1.0944	2.2175	2.2175	3.3990	2.6633	2.6633	3.3990		1.7773	2.6651	2.6651	3.8547	2.6806	3.8547	2.6806	4.2768	3.7407	4.2768	3.7407
H9	1.0944	2.2175	2.2175	2.6633	3.3990	3.3990	2.6633	1.7773		2.6651	2.6651	2.6806	3.8547	2.6806	3.8547	3.7407	4.2768	3.7407	4.2768
H10	2.2509	1.0922	3.3097	2.2256	2.2256	3.4189	3.4189	2.6651	2.6651		4.3062	2.4855	4.0389	4.0389	2.4855	4.2097	2.7095	2.7095	4.2097
H11	2.2509	3.3097	1.0922	3.4189	3.4189	2.2256	2.2256	2.6651	2.6651	4.3062		4.0389	2.4855	2.4855	4.0389	2.7095	4.2097	4.2097	2.7095
H12	2.8331	2.1889	3.1821	1.0938	3.4684	3.9637	2.2086	3.8547	2.6806	2.4855	4.0389		4.9170	2.3535	4.3172	2.9607	3.6788	1.7586	4.3826
H13	2.8331	3.1821	2.1889	3.9637	2.2086	1.0938	3.4684	2.6806	3.8547	4.0389	2.4855	4.9170		4.3172	2.3535	3.6788	2.9607	4.3826	1.7586
H14	2.8331	3.1821	2.1889	2.2086	3.9637	3.4684	1.0938	3.8547	2.6806	4.0389	2.4855	2.3535	4.3172		4.9170	1.7586	4.3826	2.9607	3.6788
H15	2.8331	2.1889	3.1821	3.4684	1.0938	2.2086	3.9637	2.6806	3.8547	2.4855	4.0389	4.3172	2.3535	4.9170		4.3826	1.7586	3.6788	2.9607
H16	3.3548	3.2123	2.2034	2.2285	3.3219	2.6952	1.0934	4.2768	3.7407	4.2097	2.7095	2.9607	3.6788	1.7586	4.3826		3.4146	2.4105	2.4185
H17	3.3548	2.2034	3.2123	2.6952	1.0934	2.2285	3.3219	3.7407	4.2768	2.7095	4.2097	3.6788	2.9607	4.3826	1.7586	3.4146		2.4185	2.4105
H18	3.3548	2.2034	3.2123	1.0934	2.6952	3.3219	2.2285	4.2768	3.7407	2.7095	4.2097	1.7586	4.3826	2.9607	3.6788	2.4105	2.4185		3.4146
H19	3.3548	3.2123	2.2034	3.3219	2.2285	1.0934	2.6952	3.7407	4.2768	4.2097	2.7095	4.3826	1.7586	3.6788	2.9607	2.4185	2.4105	3.4146

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.472	C1	C2	C5	101.472
C1	C2	H10	116.266	C1	C3	C6	101.472
C1	C3	C7	101.472	C1	C3	H11	116.266
C2	C1	C3	94.513	C2	C1	H8	113.337
C2	C1	H9	113.337	C2	C4	C7	103.127
C2	C4	H12	110.829	C2	C4	H18	112.008
C2	C5	C6	103.127	C2	C5	H15	110.829
C2	C5	H17	112.008	C3	C1	H8	113.337
C3	C1	H9	113.337	C3	C6	C5	103.127
C3	C6	H13	110.829	C3	C6	H19	112.008
C3	C7	C4	103.127	C3	C7	H14	110.829
C3	C7	H16	112.008	C4	C2	C5	108.438
C4	C2	H10	113.894	C4	C7	H14	111.147
C4	C7	H16	112.764	C5	C2	H10	113.894
C5	C6	H13	111.147	C5	C6	H19	112.764
C6	C3	C7	108.438	C6	C3	H11	113.894
C6	C5	H15	111.147	C6	C5	H17	112.764
C7	C3	H11	113.894	C7	C4	H12	111.147
C7	C4	H18	112.764	H8	C1	H9	108.584
H12	C4	H18	107.034	H13	C6	H19	107.034
H14	C7	H16	107.034	H15	C5	H17	107.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	-0.205
3	C	-0.205
4	C	-0.404
5	C	-0.404
6	C	-0.404
7	C	-0.404
8	H	0.203
9	H	0.203
10	H	0.189
11	H	0.189
12	H	0.207
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.203
17	H	0.203
18	H	0.203
19	H	0.203

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	0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.625	0.000	0.000
y	0.000	-45.908	0.000
z	0.000	0.000	-45.394

Traceless
	x	y	z
x	0.026	0.000	0.000
y	0.000	-0.399	0.000
z	0.000	0.000	0.373

Polar
3z²-r²	0.746
x²-y²	0.283
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	11.109	0.000	0.000
y	0.000	10.624	0.000
z	0.000	0.000	10.395

<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/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)