CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-273.848158
Energy at 298.15K	-273.862953
Nuclear repulsion energy	324.620764

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	3006	124.64
2	A₁	3008	3001	5.84
3	A₁	2970	2963	13.56
4	A₁	2960	2953	57.43
5	A₁	1505	1501	0.25
6	A₁	1471	1468	6.32
7	A₁	1306	1303	1.16
8	A₁	1247	1244	0.98
9	A₁	1137	1134	0.95
10	A₁	965	963	0.07
11	A₁	896	894	1.18
12	A₁	854	852	0.98
13	A₁	797	795	0.14
14	A₁	734	733	0.68
15	A₁	398	397	0.00
16	A₂	2983	2976	0.00
17	A₂	2958	2951	0.00
18	A₂	1465	1461	0.00
19	A₂	1287	1284	0.00
20	A₂	1270	1267	0.00
21	A₂	1212	1209	0.00
22	A₂	1115	1112	0.00
23	A₂	944	942	0.00
24	A₂	924	921	0.00
25	A₂	536	535	0.00
26	A₂	172	171	0.00
27	B₁	3007	2999	80.77
28	B₁	3000	2992	8.38
29	B₁	2969	2962	106.81
30	B₁	1482	1478	4.85
31	B₁	1313	1309	0.11
32	B₁	1197	1194	2.65
33	B₁	1104	1102	0.08
34	B₁	1011	1009	0.55
35	B₁	921	918	0.26
36	B₁	860	858	0.98
37	B₁	789	787	0.27
38	B₁	446	445	0.02
39	B₂	3003	2996	117.16
40	B₂	2987	2980	15.82
41	B₂	2958	2951	59.37
42	B₂	1477	1473	1.54
43	B₂	1309	1306	1.41
44	B₂	1259	1256	0.04
45	B₂	1239	1236	0.90
46	B₂	1143	1140	0.33
47	B₂	1067	1065	0.18
48	B₂	934	931	0.47
49	B₂	793	791	2.02
50	B₂	738	736	0.05
51	B₂	338	337	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37735.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 37641.2 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 BLYP/6-311G*

A	B	C
0.12119	0.10514	0.09076

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.399
C2	0.000	1.142	0.343
C3	0.000	-1.142	0.343
C4	1.265	0.789	-0.497
C5	-1.265	0.789	-0.497
C6	-1.265	-0.789	-0.497
C7	1.265	-0.789	-0.497
H8	-0.894	0.000	2.041
H9	0.894	0.000	2.041
H10	0.000	2.168	0.737
H11	0.000	-2.168	0.737
H12	2.174	1.186	-0.021
H13	-2.174	-1.186	-0.021
H14	2.174	-1.186	-0.021
H15	-2.174	1.186	-0.021
H16	1.219	-1.213	-1.511
H17	-1.219	1.213	-1.511
H18	1.219	1.213	-1.511
H19	-1.219	-1.213	-1.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5556	1.5556	2.4117	2.4117	2.4117	2.4117	1.1010	1.1010	2.2668	2.2668	2.8551	2.8551	2.8551	2.8551	3.3798	3.3798	3.3798	3.3798
C2	1.5556		2.2845	1.5591	1.5591	2.4564	2.4564	2.2338	2.2338	1.0989	3.3337	2.2050	3.2066	3.2066	2.2050	3.2358	2.2195	2.2195	3.2358
C3	1.5556	2.2845		2.4564	2.4564	1.5591	1.5591	2.2338	2.2338	3.3337	1.0989	3.2066	2.2050	2.2050	3.2066	2.2195	3.2358	3.2358	2.2195
C4	2.4117	1.5591	2.4564		2.5303	2.9816	1.5772	3.4246	2.6840	2.2419	3.4446	1.1005	3.9946	2.2256	3.4949	2.2445	2.7163	1.1001	3.3475
C5	2.4117	1.5591	2.4564	2.5303		1.5772	2.9816	2.6840	3.4246	2.2419	3.4446	3.4949	2.2256	3.9946	1.1005	3.3475	1.1001	2.7163	2.2445
C6	2.4117	2.4564	1.5591	2.9816	1.5772		2.5303	2.6840	3.4246	3.4446	2.2419	3.9946	1.1005	3.4949	2.2256	2.7163	2.2445	3.3475	1.1001
C7	2.4117	2.4564	1.5591	1.5772	2.9816	2.5303		3.4246	2.6840	3.4446	2.2419	2.2256	3.4949	1.1005	3.9946	1.1001	3.3475	2.2445	2.7163
H8	1.1010	2.2338	2.2338	3.4246	2.6840	2.6840	3.4246		1.7878	2.6836	2.6836	3.8828	2.7022	3.8828	2.7022	4.3075	3.7678	4.3075	3.7678
H9	1.1010	2.2338	2.2338	2.6840	3.4246	3.4246	2.6840	1.7878		2.6836	2.6836	2.7022	3.8828	2.7022	3.8828	3.7678	4.3075	3.7678	4.3075
H10	2.2668	1.0989	3.3337	2.2419	2.2419	3.4446	3.4446	2.6836	2.6836		4.3361	2.5033	4.0687	4.0687	2.5033	4.2393	2.7292	2.7292	4.2393
H11	2.2668	3.3337	1.0989	3.4446	3.4446	2.2419	2.2419	2.6836	2.6836	4.3361		4.0687	2.5033	2.5033	4.0687	2.7292	4.2393	4.2393	2.7292
H12	2.8551	2.2050	3.2066	1.1005	3.4949	3.9946	2.2256	3.8828	2.7022	2.5033	4.0687		4.9538	2.3726	4.3487	2.9817	3.7058	1.7698	4.4149
H13	2.8551	3.2066	2.2050	3.9946	2.2256	1.1005	3.4949	2.7022	3.8828	4.0687	2.5033	4.9538		4.3487	2.3726	3.7058	2.9817	4.4149	1.7698
H14	2.8551	3.2066	2.2050	2.2256	3.9946	3.4949	1.1005	3.8828	2.7022	4.0687	2.5033	2.3726	4.3487		4.9538	1.7698	4.4149	2.9817	3.7058
H15	2.8551	2.2050	3.2066	3.4949	1.1005	2.2256	3.9946	2.7022	3.8828	2.5033	4.0687	4.3487	2.3726	4.9538		4.4149	1.7698	3.7058	2.9817
H16	3.3798	3.2358	2.2195	2.2445	3.3475	2.7163	1.1001	4.3075	3.7678	4.2393	2.7292	2.9817	3.7058	1.7698	4.4149		3.4398	2.4269	2.4377
H17	3.3798	2.2195	3.2358	2.7163	1.1001	2.2445	3.3475	3.7678	4.3075	2.7292	4.2393	3.7058	2.9817	4.4149	1.7698	3.4398		2.4377	2.4269
H18	3.3798	2.2195	3.2358	1.1001	2.7163	3.3475	2.2445	4.3075	3.7678	2.7292	4.2393	1.7698	4.4149	2.9817	3.7058	2.4269	2.4377		3.4398
H19	3.3798	3.2358	2.2195	3.3475	2.2445	1.1001	2.7163	3.7678	4.3075	4.2393	2.7292	4.4149	1.7698	3.7058	2.9817	2.4377	2.4269	3.4398

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.483	C1	C2	C5	101.483
C1	C2	H10	116.230	C1	C3	C6	101.483
C1	C3	C7	101.483	C1	C3	H11	116.230
C2	C1	C3	94.495	C2	C1	H8	113.348
C2	C1	H9	113.348	C2	C4	C7	103.110
C2	C4	H12	110.828	C2	C4	H18	111.998
C2	C5	C6	103.110	C2	C5	H15	110.828
C2	C5	H17	111.998	C3	C1	H8	113.348
C3	C1	H9	113.348	C3	C6	C5	103.110
C3	C6	H13	110.828	C3	C6	H19	111.998
C3	C7	C4	103.110	C3	C7	H14	110.828
C3	C7	H16	111.998	C4	C2	C5	108.476
C4	C2	H10	113.885	C4	C7	H14	111.184
C4	C7	H16	112.717	C5	C2	H10	113.885
C5	C6	H13	111.184	C5	C6	H19	112.717
C6	C3	C7	108.476	C6	C3	H11	113.885
C6	C5	H15	111.184	C6	C5	H17	112.717
C7	C3	H11	113.885	C7	C4	H12	111.184
C7	C4	H18	112.717	H8	C1	H9	108.561
H12	C4	H18	107.072	H13	C6	H19	107.072
H14	C7	H16	107.072	H15	C5	H17	107.072

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	-0.178
3	C	-0.178
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	H	0.190
9	H	0.190
10	H	0.174
11	H	0.174
12	H	0.194
13	H	0.194
14	H	0.194
15	H	0.194
16	H	0.190
17	H	0.190
18	H	0.190
19	H	0.190

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	0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.057	0.000	0.000
y	0.000	-46.331	0.000
z	0.000	0.000	-45.814

Traceless
	x	y	z
x	0.015	0.000	0.000
y	0.000	-0.395	0.000
z	0.000	0.000	0.379

Polar
3z²-r²	0.759
x²-y²	0.273
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	11.540	0.000	0.000
y	0.000	11.017	0.000
z	0.000	0.000	10.774

<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: BLYP/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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)