CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-273.681871
Energy at 298.15K	-273.696665
HF Energy	-273.681871
Nuclear repulsion energy	327.105391

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	2996	84.32
2	A₁	3027	2990	0.12
3	A₁	2984	2948	14.27
4	A₁	2976	2940	47.17
5	A₁	1472	1455	0.57
6	A₁	1436	1419	7.30
7	A₁	1297	1281	1.59
8	A₁	1238	1223	0.99
9	A₁	1125	1111	1.05
10	A₁	982	970	0.07
11	A₁	918	906	1.38
12	A₁	866	855	1.28
13	A₁	801	792	0.01
14	A₁	742	733	0.83
15	A₁	394	389	0.00
16	A₂	3008	2971	0.00
17	A₂	2974	2938	0.00
18	A₂	1431	1414	0.00
19	A₂	1280	1265	0.00
20	A₂	1257	1241	0.00
21	A₂	1196	1181	0.00
22	A₂	1103	1089	0.00
23	A₂	945	934	0.00
24	A₂	929	918	0.00
25	A₂	533	526	0.00
26	A₂	165	163	0.00
27	B₁	3029	2992	57.98
28	B₁	3025	2988	2.42
29	B₁	2984	2948	86.55
30	B₁	1449	1431	6.32
31	B₁	1300	1284	0.00
32	B₁	1189	1175	2.56
33	B₁	1090	1077	0.08
34	B₁	1008	996	0.22
35	B₁	934	923	0.54
36	B₁	884	874	1.17
37	B₁	779	769	0.33
38	B₁	437	431	0.00
39	B₂	3022	2986	81.81
40	B₂	3009	2973	10.97
41	B₂	2973	2937	53.29
42	B₂	1444	1427	2.57
43	B₂	1296	1280	2.05
44	B₂	1245	1230	0.01
45	B₂	1228	1213	1.14
46	B₂	1141	1127	0.24
47	B₂	1055	1042	0.16
48	B₂	943	931	0.46
49	B₂	813	803	2.22
50	B₂	749	740	0.08
51	B₂	334	330	0.19

Unscaled Zero Point Vibrational Energy (zpe) 37734.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 37277.9 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 PBEPBE/Def2TZVPP

A	B	C
0.12305	0.10697	0.09241

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.388
C2	0.000	1.132	0.340
C3	0.000	-1.132	0.340
C4	1.253	0.782	-0.493
C5	-1.253	0.782	-0.493
C6	-1.253	-0.782	-0.493
C7	1.253	-0.782	-0.493
H8	-0.895	0.000	2.027
H9	0.895	0.000	2.027
H10	0.000	2.157	0.734
H11	0.000	-2.157	0.734
H12	2.163	1.177	-0.018
H13	-2.163	-1.177	-0.018
H14	2.163	-1.177	-0.018
H15	-2.163	1.177	-0.018
H16	1.203	-1.207	-1.505
H17	-1.203	1.207	-1.505
H18	1.203	1.207	-1.505
H19	-1.203	-1.207	-1.505

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5420	1.5420	2.3915	2.3915	2.3915	2.3915	1.1001	1.1001	2.2537	2.2537	2.8354	2.8354	2.8354	2.8354	3.3580	3.3580	3.3580	3.3580
C2	1.5420		2.2635	1.5453	1.5453	2.4345	2.4345	2.2198	2.2198	1.0979	3.3119	2.1927	3.1839	3.1839	2.1927	3.2135	2.2048	2.2048	3.2135
C3	1.5420	2.2635		2.4345	2.4345	1.5453	1.5453	2.2198	2.2198	3.3119	1.0979	3.1839	2.1927	2.1927	3.1839	2.2048	3.2135	3.2135	2.2048
C4	2.3915	1.5453	2.4345		2.5065	2.9541	1.5634	3.4028	2.6630	2.2286	3.4220	1.0996	3.9663	2.2113	3.4714	2.2323	2.6910	1.0992	3.3191
C5	2.3915	1.5453	2.4345	2.5065		1.5634	2.9541	2.6630	3.4028	2.2286	3.4220	3.4714	2.2113	3.9663	1.0996	3.3191	1.0992	2.6910	2.2323
C6	2.3915	2.4345	1.5453	2.9541	1.5634		2.5065	2.6630	3.4028	3.4220	2.2286	3.9663	1.0996	3.4714	2.2113	2.6910	2.2323	3.3191	1.0992
C7	2.3915	2.4345	1.5453	1.5634	2.9541	2.5065		3.4028	2.6630	3.4220	2.2286	2.2113	3.4714	1.0996	3.9663	1.0992	3.3191	2.2323	2.6910
H8	1.1001	2.2198	2.2198	3.4028	2.6630	2.6630	3.4028		1.7903	2.6695	2.6695	3.8626	2.6789	3.8626	2.6789	4.2827	3.7459	4.2827	3.7459
H9	1.1001	2.2198	2.2198	2.6630	3.4028	3.4028	2.6630	1.7903		2.6695	2.6695	2.6789	3.8626	2.6789	3.8626	3.7459	4.2827	3.7459	4.2827
H10	2.2537	1.0979	3.3119	2.2286	2.2286	3.4220	3.4220	2.6695	2.6695		4.3135	2.4904	4.0445	4.0445	2.4904	4.2165	2.7135	2.7135	4.2165
H11	2.2537	3.3119	1.0979	3.4220	3.4220	2.2286	2.2286	2.6695	2.6695	4.3135		4.0445	2.4904	2.4904	4.0445	2.7135	4.2165	4.2165	2.7135
H12	2.8354	2.1927	3.1839	1.0996	3.4714	3.9663	2.2113	3.8626	2.6789	2.4904	4.0445		4.9246	2.3545	4.3253	2.9695	3.6802	1.7699	4.3851
H13	2.8354	3.1839	2.1927	3.9663	2.2113	1.0996	3.4714	2.6789	3.8626	4.0445	2.4904	4.9246		4.3253	2.3545	3.6802	2.9695	4.3851	1.7699
H14	2.8354	3.1839	2.1927	2.2113	3.9663	3.4714	1.0996	3.8626	2.6789	4.0445	2.4904	2.3545	4.3253		4.9246	1.7699	4.3851	2.9695	3.6802
H15	2.8354	2.1927	3.1839	3.4714	1.0996	2.2113	3.9663	2.6789	3.8626	2.4904	4.0445	4.3253	2.3545	4.9246		4.3851	1.7699	3.6802	2.9695
H16	3.3580	3.2135	2.2048	2.2323	3.3191	2.6910	1.0992	4.2827	3.7459	4.2165	2.7135	2.9695	3.6802	1.7699	4.3851		3.4094	2.4147	2.4070
H17	3.3580	2.2048	3.2135	2.6910	1.0992	2.2323	3.3191	3.7459	4.2827	2.7135	4.2165	3.6802	2.9695	4.3851	1.7699	3.4094		2.4070	2.4147
H18	3.3580	2.2048	3.2135	1.0992	2.6910	3.3191	2.2323	4.2827	3.7459	2.7135	4.2165	1.7699	4.3851	2.9695	3.6802	2.4147	2.4070		3.4094
H19	3.3580	3.2135	2.2048	3.3191	2.2323	1.0992	2.6910	3.7459	4.2827	4.2165	2.7135	4.3851	1.7699	3.6802	2.9695	2.4070	2.4147	3.4094

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.543	C1	C2	C5	101.543
C1	C2	H10	116.227	C1	C3	C6	101.543
C1	C3	C7	101.543	C1	C3	H11	116.227
C2	C1	C3	94.437	C2	C1	H8	113.254
C2	C1	H9	113.254	C2	C4	C7	103.093
C2	C4	H12	110.872	C2	C4	H18	111.858
C2	C5	C6	103.093	C2	C5	H15	110.872
C2	C5	H17	111.858	C3	C1	H8	113.254
C3	C1	H9	113.254	C3	C6	C5	103.093
C3	C6	H13	110.872	C3	C6	H19	111.858
C3	C7	C4	103.093	C3	C7	H14	110.872
C3	C7	H16	111.858	C4	C2	C5	108.387
C4	C2	H10	113.875	C4	C7	H14	111.084
C4	C7	H16	112.782	C5	C2	H10	113.875
C5	C6	H13	111.084	C5	C6	H19	112.782
C6	C3	C7	108.387	C6	C3	H11	113.875
C6	C5	H15	111.084	C6	C5	H17	112.782
C7	C3	H11	113.875	C7	C4	H12	111.084
C7	C4	H18	112.782	H8	C1	H9	108.919
H12	C4	H18	107.208	H13	C6	H19	107.208
H14	C7	H16	107.208	H15	C5	H17	107.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	0.090
3	C	0.090
4	C	-0.159
5	C	-0.159
6	C	-0.159
7	C	-0.159
8	H	0.052
9	H	0.052
10	H	0.047
11	H	0.047
12	H	0.062
13	H	0.062
14	H	0.062
15	H	0.062
16	H	0.048
17	H	0.048
18	H	0.048
19	H	0.048

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	0.095	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.577	0.000	0.000
y	0.000	-45.853	0.000
z	0.000	0.000	-45.363

Traceless
	x	y	z
x	0.031	0.000	0.000
y	0.000	-0.383	0.000
z	0.000	0.000	0.352

Polar
3z²-r²	0.705
x²-y²	0.276
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	12.191	0.000	0.000
y	0.000	11.766	0.000
z	0.000	0.000	11.380

<r²> (average value of r²) Å²

<r²>	180.031
(<r²>)^1/2	13.418

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)