CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-273.595743
Energy at 298.15K	-273.610544
Nuclear repulsion energy	326.007021

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3021	79.89
2	A₁	3032	3014	0.22
3	A₁	2986	2969	12.71
4	A₁	2980	2962	43.72
5	A₁	1447	1438	0.19
6	A₁	1410	1402	5.69
7	A₁	1293	1285	0.58
8	A₁	1237	1230	0.63
9	A₁	1118	1111	0.86
10	A₁	990	984	0.04
11	A₁	922	917	0.97
12	A₁	869	864	1.23
13	A₁	798	794	0.00
14	A₁	743	739	0.89
15	A₁	394	392	0.00
16	A₂	3015	2997	0.00
17	A₂	2975	2958	0.00
18	A₂	1401	1393	0.00
19	A₂	1280	1272	0.00
20	A₂	1245	1237	0.00
21	A₂	1185	1178	0.00
22	A₂	1096	1089	0.00
23	A₂	951	945	0.00
24	A₂	921	916	0.00
25	A₂	532	529	0.00
26	A₂	167	166	0.00
27	B₁	3037	3019	57.83
28	B₁	3032	3015	1.28
29	B₁	2986	2969	79.48
30	B₁	1422	1414	5.04
31	B₁	1289	1282	0.41
32	B₁	1192	1185	1.51
33	B₁	1088	1082	0.22
34	B₁	1008	1003	0.12
35	B₁	937	931	0.69
36	B₁	894	889	0.99
37	B₁	770	766	0.42
38	B₁	440	437	0.00
39	B₂	3027	3009	78.83
40	B₂	3016	2999	11.29
41	B₂	2974	2956	51.37
42	B₂	1415	1407	1.30
43	B₂	1291	1283	0.06
44	B₂	1234	1227	0.02
45	B₂	1219	1212	0.91
46	B₂	1140	1134	0.18
47	B₂	1049	1043	0.05
48	B₂	941	936	0.20
49	B₂	819	814	1.38
50	B₂	749	745	0.00
51	B₂	332	331	0.23

Unscaled Zero Point Vibrational Energy (zpe) 37662.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 37443.7 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/cc-pVDZ

A	B	C
0.12240	0.10631	0.09190

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.134	0.341
C3	0.000	-1.134	0.341
C4	1.255	0.782	-0.494
C5	-1.255	0.782	-0.494
C6	-1.255	-0.782	-0.494
C7	1.255	-0.782	-0.494
H8	-0.902	0.000	2.036
H9	0.902	0.000	2.036
H10	0.000	2.168	0.736
H11	0.000	-2.168	0.736
H12	2.172	1.184	-0.015
H13	-2.172	-1.184	-0.015
H14	2.172	-1.184	-0.015
H15	-2.172	1.184	-0.015
H16	1.205	-1.214	-1.515
H17	-1.205	1.214	-1.515
H18	1.205	1.214	-1.515
H19	-1.205	-1.214	-1.515

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5452	1.5452	2.3961	2.3961	2.3961	2.3961	1.1096	1.1096	2.2646	2.2646	2.8451	2.8451	2.8451	2.8451	3.3716	3.3716	3.3716	3.3716
C2	1.5452		2.2676	1.5482	1.5482	2.4383	2.4383	2.2303	2.2303	1.1071	3.3253	2.2013	3.1961	3.1961	2.2013	3.2262	2.2142	2.2142	3.2262
C3	1.5452	2.2676		2.4383	2.4383	1.5482	1.5482	2.2303	2.2303	3.3253	1.1071	3.1961	2.2013	2.2013	3.1961	2.2142	3.2262	3.2262	2.2142
C4	2.3961	1.5482	2.4383		2.5105	2.9582	1.5649	3.4164	2.6723	2.2382	3.4343	1.1092	3.9799	2.2216	3.4834	2.2426	2.6984	1.1090	3.3287
C5	2.3961	1.5482	2.4383	2.5105		1.5649	2.9582	2.6723	3.4164	2.2382	3.4343	3.4834	2.2216	3.9799	1.1092	3.3287	1.1090	2.6984	2.2426
C6	2.3961	2.4383	1.5482	2.9582	1.5649		2.5105	2.6723	3.4164	3.4343	2.2382	3.9799	1.1092	3.4834	2.2216	2.6984	2.2426	3.3287	1.1090
C7	2.3961	2.4383	1.5482	1.5649	2.9582	2.5105		3.4164	2.6723	3.4343	2.2382	2.2216	3.4834	1.1092	3.9799	1.1090	3.3287	2.2426	2.6984
H8	1.1096	2.2303	2.2303	3.4164	2.6723	2.6723	3.4164		1.8047	2.6841	2.6841	3.8808	2.6875	3.8808	2.6875	4.3042	3.7650	4.3042	3.7650
H9	1.1096	2.2303	2.2303	2.6723	3.4164	3.4164	2.6723	1.8047		2.6841	2.6841	2.6875	3.8808	2.6875	3.8808	3.7650	4.3042	3.7650	4.3042
H10	2.2646	1.1071	3.3253	2.2382	2.2382	3.4343	3.4343	2.6841	2.6841		4.3359	2.4999	4.0640	4.0640	2.4999	4.2375	2.7258	2.7258	4.2375
H11	2.2646	3.3253	1.1071	3.4343	3.4343	2.2382	2.2382	2.6841	2.6841	4.3359		4.0640	2.4999	2.4999	4.0640	2.7258	4.2375	4.2375	2.7258
H12	2.8451	2.2013	3.1961	1.1092	3.4834	3.9799	2.2216	3.8808	2.6875	2.4999	4.0640		4.9468	2.3678	4.3433	2.9885	3.6949	1.7840	4.4046
H13	2.8451	3.1961	2.2013	3.9799	2.2216	1.1092	3.4834	2.6875	3.8808	4.0640	2.4999	4.9468		4.3433	2.3678	3.6949	2.9885	4.4046	1.7840
H14	2.8451	3.1961	2.2013	2.2216	3.9799	3.4834	1.1092	3.8808	2.6875	4.0640	2.4999	2.3678	4.3433		4.9468	1.7840	4.4046	2.9885	3.6949
H15	2.8451	2.2013	3.1961	3.4834	1.1092	2.2216	3.9799	2.6875	3.8808	2.4999	4.0640	4.3433	2.3678	4.9468		4.4046	1.7840	3.6949	2.9885
H16	3.3716	3.2262	2.2142	2.2426	3.3287	2.6984	1.1090	4.3042	3.7650	4.2375	2.7258	2.9885	3.6949	1.7840	4.4046		3.4212	2.4278	2.4105
H17	3.3716	2.2142	3.2262	2.6984	1.1090	2.2426	3.3287	3.7650	4.3042	2.7258	4.2375	3.6949	2.9885	4.4046	1.7840	3.4212		2.4105	2.4278
H18	3.3716	2.2142	3.2262	1.1090	2.6984	3.3287	2.2426	4.3042	3.7650	2.7258	4.2375	1.7840	4.4046	2.9885	3.6949	2.4278	2.4105		3.4212
H19	3.3716	3.2262	2.2142	3.3287	2.2426	1.1090	2.6984	3.7650	4.3042	4.2375	2.7258	4.4046	1.7840	3.6949	2.9885	2.4105	2.4278	3.4212

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.537	C1	C2	C5	101.537
C1	C2	H10	116.287	C1	C3	C6	101.537
C1	C3	C7	101.537	C1	C3	H11	116.287
C2	C1	C3	94.410	C2	C1	H8	113.286
C2	C1	H9	113.286	C2	C4	C7	103.119
C2	C4	H12	110.779	C2	C4	H18	111.815
C2	C5	C6	103.119	C2	C5	H15	110.779
C2	C5	H17	111.815	C3	C1	H8	113.286
C3	C1	H9	113.286	C3	C6	C5	103.119
C3	C6	H13	110.779	C3	C6	H19	111.815
C3	C7	C4	103.119	C3	C7	H14	110.779
C3	C7	H16	111.815	C4	C2	C5	108.346
C4	C2	H10	113.869	C4	C7	H14	111.220
C4	C7	H16	112.895	C5	C2	H10	113.869
C5	C6	H13	111.220	C5	C6	H19	112.895
C6	C3	C7	108.346	C6	C3	H11	113.869
C6	C5	H15	111.220	C6	C5	H17	112.895
C7	C3	H11	113.869	C7	C4	H12	111.220
C7	C4	H18	112.895	H8	C1	H9	108.834
H12	C4	H18	107.078	H13	C6	H19	107.078
H14	C7	H16	107.078	H15	C5	H17	107.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	-0.111
3	C	-0.111
4	C	0.032
5	C	0.032
6	C	0.032
7	C	0.032
8	H	0.006
9	H	0.006
10	H	-0.036
11	H	-0.036
12	H	0.012
13	H	0.012
14	H	0.012
15	H	0.012
16	H	0.009
17	H	0.009
18	H	0.009
19	H	0.009

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	0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.227	0.000	0.000
y	0.000	-45.585	0.000
z	0.000	0.000	-45.107

Traceless
	x	y	z
x	0.119	0.000	0.000
y	0.000	-0.418	0.000
z	0.000	0.000	0.299

Polar
3z²-r²	0.598
x²-y²	0.358
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	11.376	0.000	0.000
y	0.000	10.862	0.000
z	0.000	0.000	10.614

<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: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)