CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-46.783174
Energy at 298.15K	-46.798082
Nuclear repulsion energy	176.828297

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2985	148.99
2	A₁	3072	2978	0.05
3	A₁	3031	2938	20.99
4	A₁	3018	2926	63.13
5	A₁	1538	1491	0.19
6	A₁	1504	1458	4.60
7	A₁	1344	1303	0.59
8	A₁	1283	1244	0.90
9	A₁	1160	1124	0.99
10	A₁	993	962	0.08
11	A₁	922	894	1.45
12	A₁	872	845	1.12
13	A₁	812	787	0.08
14	A₁	751	728	0.70
15	A₁	400	387	0.00
16	A₂	3050	2957	0.00
17	A₂	3017	2925	0.00
18	A₂	1495	1449	0.00
19	A₂	1326	1285	0.00
20	A₂	1299	1259	0.00
21	A₂	1232	1194	0.00
22	A₂	1134	1099	0.00
23	A₂	958	929	0.00
24	A₂	952	923	0.00
25	A₂	542	525	0.00
26	A₂	168	163	0.00
27	B₁	3073	2979	88.55
28	B₁	3064	2971	16.78
29	B₁	3030	2937	120.31
30	B₁	1515	1469	3.66
31	B₁	1343	1302	0.58
32	B₁	1239	1201	2.40
33	B₁	1118	1084	0.08
34	B₁	1032	1000	0.29
35	B₁	954	925	0.54
36	B₁	886	859	1.14
37	B₁	797	772	0.28
38	B₁	446	432	0.04
39	B₂	3066	2972	131.56
40	B₂	3053	2960	20.82
41	B₂	3017	2925	69.77
42	B₂	1508	1462	0.75
43	B₂	1340	1299	0.40
44	B₂	1283	1244	0.03
45	B₂	1270	1231	0.58
46	B₂	1182	1146	0.25
47	B₂	1087	1054	0.19
48	B₂	954	925	0.56
49	B₂	814	789	2.11
50	B₂	758	735	0.08
51	B₂	340	330	0.12

Unscaled Zero Point Vibrational Energy (zpe) 38557.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 37377.8 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/CEP-121G*

A	B	C
0.12151	0.10551	0.09105

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.396
C2	0.000	1.141	0.343
C3	0.000	-1.141	0.343
C4	1.263	0.788	-0.496
C5	-1.263	0.788	-0.496
C6	-1.263	-0.788	-0.496
C7	1.263	-0.788	-0.496
H8	-0.893	0.000	2.037
H9	0.893	0.000	2.037
H10	0.000	2.165	0.736
H11	0.000	-2.165	0.736
H12	2.171	1.184	-0.022
H13	-2.171	-1.184	-0.022
H14	2.171	-1.184	-0.022
H15	-2.171	1.184	-0.022
H16	1.215	-1.210	-1.509
H17	-1.215	1.210	-1.509
H18	1.215	1.210	-1.509
H19	-1.215	-1.210	-1.509

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5530	1.5530	2.4080	2.4080	2.4080	2.4080	1.0990	1.0990	2.2631	2.2631	2.8505	2.8505	2.8505	2.8505	3.3736	3.3736	3.3736	3.3736
C2	1.5530		2.2819	1.5568	1.5568	2.4536	2.4536	2.2293	2.2293	1.0966	3.3289	2.2016	3.2015	3.2015	2.2016	3.2300	2.2157	2.2157	3.2300
C3	1.5530	2.2819		2.4536	2.4536	1.5568	1.5568	2.2293	2.2293	3.3289	1.0966	3.2015	2.2016	2.2016	3.2015	2.2157	3.2300	3.2300	2.2157
C4	2.4080	1.5568	2.4536		2.5255	2.9770	1.5761	3.4187	2.6792	2.2381	3.4398	1.0982	3.9878	2.2221	3.4887	2.2407	2.7095	1.0980	3.3402
C5	2.4080	1.5568	2.4536	2.5255		1.5761	2.9770	2.6792	3.4187	2.2381	3.4398	3.4887	2.2221	3.9878	1.0982	3.3402	1.0980	2.7095	2.2407
C6	2.4080	2.4536	1.5568	2.9770	1.5761		2.5255	2.6792	3.4187	3.4398	2.2381	3.9878	1.0982	3.4887	2.2221	2.7095	2.2407	3.3402	1.0980
C7	2.4080	2.4536	1.5568	1.5761	2.9770	2.5255		3.4187	2.6792	3.4398	2.2381	2.2221	3.4887	1.0982	3.9878	1.0980	3.3402	2.2407	2.7095
H8	1.0990	2.2293	2.2293	3.4187	2.6792	2.6792	3.4187		1.7854	2.6787	2.6787	3.8765	2.6973	3.8765	2.6973	4.2990	3.7608	4.2990	3.7608
H9	1.0990	2.2293	2.2293	2.6792	3.4187	3.4187	2.6792	1.7854		2.6787	2.6787	2.6973	3.8765	2.6973	3.8765	3.7608	4.2990	3.7608	4.2990
H10	2.2631	1.0966	3.3289	2.2381	2.2381	3.4398	3.4398	2.6787	2.6787		4.3293	2.4998	4.0619	4.0619	2.4998	4.2315	2.7252	2.7252	4.2315
H11	2.2631	3.3289	1.0966	3.4398	3.4398	2.2381	2.2381	2.6787	2.6787	4.3293		4.0619	2.4998	2.4998	4.0619	2.7252	4.2315	4.2315	2.7252
H12	2.8505	2.2016	3.2015	1.0982	3.4887	3.9878	2.2221	3.8765	2.6973	2.4998	4.0619		4.9451	2.3675	4.3415	2.9759	3.6977	1.7678	4.4050
H13	2.8505	3.2015	2.2016	3.9878	2.2221	1.0982	3.4887	2.6973	3.8765	4.0619	2.4998	4.9451		4.3415	2.3675	3.6977	2.9759	4.4050	1.7678
H14	2.8505	3.2015	2.2016	2.2221	3.9878	3.4887	1.0982	3.8765	2.6973	4.0619	2.4998	2.3675	4.3415		4.9451	1.7678	4.4050	2.9759	3.6977
H15	2.8505	2.2016	3.2015	3.4887	1.0982	2.2221	3.9878	2.6973	3.8765	2.4998	4.0619	4.3415	2.3675	4.9451		4.4050	1.7678	3.6977	2.9759
H16	3.3736	3.2300	2.2157	2.2407	3.3402	2.7095	1.0980	4.2990	3.7608	4.2315	2.7252	2.9759	3.6977	1.7678	4.4050		3.4296	2.4206	2.4296
H17	3.3736	2.2157	3.2300	2.7095	1.0980	2.2407	3.3402	3.7608	4.2990	2.7252	4.2315	3.6977	2.9759	4.4050	1.7678	3.4296		2.4296	2.4206
H18	3.3736	2.2157	3.2300	1.0980	2.7095	3.3402	2.2407	4.2990	3.7608	2.7252	4.2315	1.7678	4.4050	2.9759	3.6977	2.4206	2.4296		3.4296
H19	3.3736	3.2300	2.2157	3.3402	2.2407	1.0980	2.7095	3.7608	4.2990	4.2315	2.7252	4.4050	1.7678	3.6977	2.9759	2.4296	2.4206	3.4296

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.491	C1	C2	C5	101.491
C1	C2	H10	116.263	C1	C3	C6	101.491
C1	C3	C7	101.491	C1	C3	H11	116.263
C2	C1	C3	94.561	C2	C1	H8	113.307
C2	C1	H9	113.307	C2	C4	C7	103.102
C2	C4	H12	110.859	C2	C4	H18	111.992
C2	C5	C6	103.102	C2	C5	H15	110.859
C2	C5	H17	111.992	C3	C1	H8	113.307
C3	C1	H9	113.307	C3	C6	C5	103.102
C3	C6	H13	110.859	C3	C6	H19	111.992
C3	C7	C4	103.102	C3	C7	H14	110.859
C3	C7	H16	111.992	C4	C2	C5	108.416
C4	C2	H10	113.889	C4	C7	H14	111.118
C4	C7	H16	112.616	C5	C2	H10	113.889
C5	C6	H13	111.118	C5	C6	H19	112.616
C6	C3	C7	108.416	C6	C3	H11	113.889
C6	C5	H15	111.118	C6	C5	H17	112.616
C7	C3	H11	113.889	C7	C4	H12	111.118
C7	C4	H18	112.616	H8	C1	H9	108.648
H12	C4	H18	107.212	H13	C6	H19	107.212
H14	C7	H16	107.212	H15	C5	H17	107.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	0.125
3	C	0.125
4	C	-0.444
5	C	-0.444
6	C	-0.444
7	C	-0.444
8	H	0.161
9	H	0.161
10	H	0.195
11	H	0.195
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.152
17	H	0.152
18	H	0.152
19	H	0.152

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	0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.393	0.000	0.000
y	0.000	-45.716	0.000
z	0.000	0.000	-45.163

Traceless
	x	y	z
x	0.047	0.000	0.000
y	0.000	-0.438	0.000
z	0.000	0.000	0.392

Polar
3z²-r²	0.784
x²-y²	0.323
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	11.620	0.000	0.000
y	0.000	11.167	0.000
z	0.000	0.000	10.908

<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/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)