CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-273.674018
Energy at 298.15K	-273.688832
Nuclear repulsion energy	327.118412

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	3010	87.97
2	A₁	3025	3004	0.05
3	A₁	2983	2963	13.39
4	A₁	2975	2955	46.89
5	A₁	1472	1462	0.53
6	A₁	1436	1426	6.93
7	A₁	1297	1288	1.51
8	A₁	1238	1229	0.97
9	A₁	1125	1117	1.00
10	A₁	981	974	0.07
11	A₁	917	910	1.31
12	A₁	865	859	1.24
13	A₁	801	795	0.01
14	A₁	741	736	0.84
15	A₁	393	390	0.00
16	A₂	3005	2985	0.00
17	A₂	2973	2953	0.00
18	A₂	1431	1422	0.00
19	A₂	1280	1271	0.00
20	A₂	1256	1248	0.00
21	A₂	1196	1188	0.00
22	A₂	1103	1095	0.00
23	A₂	944	937	0.00
24	A₂	928	922	0.00
25	A₂	532	528	0.00
26	A₂	164	162	0.00
27	B₁	3027	3006	59.02
28	B₁	3023	3002	1.74
29	B₁	2983	2963	87.70
30	B₁	1449	1439	6.01
31	B₁	1300	1291	0.00
32	B₁	1188	1180	2.39
33	B₁	1090	1083	0.09
34	B₁	1008	1001	0.22
35	B₁	933	927	0.55
36	B₁	883	877	1.12
37	B₁	778	773	0.35
38	B₁	435	432	0.00
39	B₂	3020	2999	83.34
40	B₂	3007	2986	11.83
41	B₂	2972	2952	52.34
42	B₂	1444	1434	2.26
43	B₂	1296	1287	1.76
44	B₂	1245	1236	0.00
45	B₂	1228	1219	1.11
46	B₂	1141	1133	0.22
47	B₂	1055	1048	0.16
48	B₂	942	936	0.42
49	B₂	811	806	2.14
50	B₂	748	743	0.07
51	B₂	333	330	0.19

Unscaled Zero Point Vibrational Energy (zpe) 37713.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 37453.5 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-pVTZ

A	B	C
0.12309	0.10696	0.09239

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.387
C2	0.000	1.132	0.341
C3	0.000	-1.132	0.341
C4	1.252	0.782	-0.493
C5	-1.252	0.782	-0.493
C6	-1.252	-0.782	-0.493
C7	1.252	-0.782	-0.493
H8	-0.895	0.000	2.026
H9	0.895	0.000	2.026
H10	0.000	2.157	0.734
H11	0.000	-2.157	0.734
H12	2.162	1.178	-0.019
H13	-2.162	-1.178	-0.019
H14	2.162	-1.178	-0.019
H15	-2.162	1.178	-0.019
H16	1.202	-1.207	-1.505
H17	-1.202	1.207	-1.505
H18	1.202	1.207	-1.505
H19	-1.202	-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		1.5415	1.5415	2.3906	2.3906	2.3906	2.3906	1.0998	1.0998	2.2534	2.2534	2.8348	2.8348	2.8348	2.8348	3.3566	3.3566	3.3566	3.3566
C2	1.5415		2.2638	1.5449	1.5449	2.4342	2.4342	2.2188	2.2188	1.0976	3.3119	2.1918	3.1836	3.1836	2.1918	3.2126	2.2040	2.2040	3.2126
C3	1.5415	2.2638		2.4342	2.4342	1.5449	1.5449	2.2188	2.2188	3.3119	1.0976	3.1836	2.1918	2.1918	3.1836	2.2040	3.2126	3.2126	2.2040
C4	2.3906	1.5449	2.4342		2.5048	2.9525	1.5631	3.4014	2.6618	2.2282	3.4216	1.0994	3.9647	2.2114	3.4695	2.2317	2.6883	1.0991	3.3165
C5	2.3906	1.5449	2.4342	2.5048		1.5631	2.9525	2.6618	3.4014	2.2282	3.4216	3.4695	2.2114	3.9647	1.0994	3.3165	1.0991	2.6883	2.2317
C6	2.3906	2.4342	1.5449	2.9525	1.5631		2.5048	2.6618	3.4014	3.4216	2.2282	3.9647	1.0994	3.4695	2.2114	2.6883	2.2317	3.3165	1.0991
C7	2.3906	2.4342	1.5449	1.5631	2.9525	2.5048		3.4014	2.6618	3.4216	2.2282	2.2114	3.4695	1.0994	3.9647	1.0991	3.3165	2.2317	2.6883
H8	1.0998	2.2188	2.2188	3.4014	2.6618	2.6618	3.4014		1.7904	2.6688	2.6688	3.8617	2.6781	3.8617	2.6781	4.2807	3.7446	4.2807	3.7446
H9	1.0998	2.2188	2.2188	2.6618	3.4014	3.4014	2.6618	1.7904		2.6688	2.6688	2.6781	3.8617	2.6781	3.8617	3.7446	4.2807	3.7446	4.2807
H10	2.2534	1.0976	3.3119	2.2282	2.2282	3.4216	3.4216	2.6688	2.6688		4.3132	2.4895	4.0443	4.0443	2.4895	4.2154	2.7130	2.7130	4.2154
H11	2.2534	3.3119	1.0976	3.4216	3.4216	2.2282	2.2282	2.6688	2.6688	4.3132		4.0443	2.4895	2.4895	4.0443	2.7130	4.2154	4.2154	2.7130
H12	2.8348	2.1918	3.1836	1.0994	3.4695	3.9647	2.2114	3.8617	2.6781	2.4895	4.0443		4.9232	2.3552	4.3233	2.9693	3.6772	1.7700	4.3824
H13	2.8348	3.1836	2.1918	3.9647	2.2114	1.0994	3.4695	2.6781	3.8617	4.0443	2.4895	4.9232		4.3233	2.3552	3.6772	2.9693	4.3824	1.7700
H14	2.8348	3.1836	2.1918	2.2114	3.9647	3.4695	1.0994	3.8617	2.6781	4.0443	2.4895	2.3552	4.3233		4.9232	1.7700	4.3824	2.9693	3.6772
H15	2.8348	2.1918	3.1836	3.4695	1.0994	2.2114	3.9647	2.6781	3.8617	2.4895	4.0443	4.3233	2.3552	4.9232		4.3824	1.7700	3.6772	2.9693
H16	3.3566	3.2126	2.2040	2.2317	3.3165	2.6883	1.0991	4.2807	3.7446	4.2154	2.7130	2.9693	3.6772	1.7700	4.3824		3.4057	2.4134	2.4030
H17	3.3566	2.2040	3.2126	2.6883	1.0991	2.2317	3.3165	3.7446	4.2807	2.7130	4.2154	3.6772	2.9693	4.3824	1.7700	3.4057		2.4030	2.4134
H18	3.3566	2.2040	3.2126	1.0991	2.6883	3.3165	2.2317	4.2807	3.7446	2.7130	4.2154	1.7700	4.3824	2.9693	3.6772	2.4134	2.4030		3.4057
H19	3.3566	3.2126	2.2040	3.3165	2.2317	1.0991	2.6883	3.7446	4.2807	4.2154	2.7130	4.3824	1.7700	3.6772	2.9693	2.4030	2.4134	3.4057

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.533	C1	C2	C5	101.533
C1	C2	H10	116.258	C1	C3	C6	101.533
C1	C3	C7	101.533	C1	C3	H11	116.258
C2	C1	C3	94.494	C2	C1	H8	113.227
C2	C1	H9	113.227	C2	C4	C7	103.106
C2	C4	H12	110.845	C2	C4	H18	111.834
C2	C5	C6	103.106	C2	C5	H15	110.845
C2	C5	H17	111.834	C3	C1	H8	113.227
C3	C1	H9	113.227	C3	C6	C5	103.106
C3	C6	H13	110.845	C3	C6	H19	111.834
C3	C7	C4	103.106	C3	C7	H14	110.845
C3	C7	H16	111.834	C4	C2	C5	108.324
C4	C2	H10	113.895	C4	C7	H14	111.114
C4	C7	H16	112.756	C5	C2	H10	113.895
C5	C6	H13	111.114	C5	C6	H19	112.756
C6	C3	C7	108.324	C6	C3	H11	113.895
C6	C5	H15	111.114	C6	C5	H17	112.756
C7	C3	H11	113.895	C7	C4	H12	111.114
C7	C4	H18	112.756	H8	C1	H9	108.964
H12	C4	H18	107.241	H13	C6	H19	107.241
H14	C7	H16	107.241	H15	C5	H17	107.241

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.127
2	C	-0.028
3	C	-0.028
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	C	-0.148
8	H	0.062
9	H	0.062
10	H	0.053
11	H	0.053
12	H	0.074
13	H	0.074
14	H	0.074
15	H	0.074
16	H	0.063
17	H	0.063
18	H	0.063
19	H	0.063

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	0.094	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.529	0.000	0.000
y	0.000	-45.798	0.000
z	0.000	0.000	-45.329

Traceless
	x	y	z
x	0.035	0.000	0.000
y	0.000	-0.369	0.000
z	0.000	0.000	0.334

Polar
3z²-r²	0.669
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	12.037	0.000	0.000
y	0.000	11.583	0.000
z	0.000	0.000	11.237

<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-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)