CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.983982
Energy at 298.15K	-273.999079
HF Energy	-273.983982
Nuclear repulsion energy	329.036265

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2995	75.17
2	A₁	3125	2990	12.04
3	A₁	3079	2946	25.33
4	A₁	3059	2926	45.31
5	A₁	1537	1471	1.20
6	A₁	1492	1427	6.83
7	A₁	1360	1301	2.16
8	A₁	1306	1249	0.67
9	A₁	1175	1124	0.99
10	A₁	1021	977	0.05
11	A₁	952	910	1.38
12	A₁	900	861	1.12
13	A₁	835	798	0.04
14	A₁	771	737	0.84
15	A₁	418	400	0.00
16	A₂	3103	2969	0.00
17	A₂	3067	2934	0.00
18	A₂	1494	1429	0.00
19	A₂	1340	1281	0.00
20	A₂	1319	1262	0.00
21	A₂	1251	1196	0.00
22	A₂	1148	1099	0.00
23	A₂	982	939	0.00
24	A₂	969	927	0.00
25	A₂	554	530	0.00
26	A₂	165	158	0.00
27	B₁	3124	2989	47.50
28	B₁	3109	2974	22.05
29	B₁	3079	2945	87.64
30	B₁	1514	1449	6.99
31	B₁	1357	1298	0.04
32	B₁	1254	1199	2.57
33	B₁	1141	1091	0.11
34	B₁	1052	1006	0.16
35	B₁	967	925	0.74
36	B₁	914	874	0.94
37	B₁	814	779	0.36
38	B₁	446	427	0.00
39	B₂	3121	2986	90.78
40	B₂	3105	2971	7.91
41	B₂	3067	2934	58.08
42	B₂	1508	1443	3.11
43	B₂	1361	1302	2.67
44	B₂	1301	1245	0.02
45	B₂	1289	1233	1.34
46	B₂	1203	1150	0.19
47	B₂	1101	1053	0.17
48	B₂	975	933	0.44
49	B₂	837	801	2.16
50	B₂	780	746	0.08
51	B₂	354	339	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39161.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 37462.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.12455	0.10811	0.09341

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.124	0.338
C3	0.000	-1.124	0.338
C4	1.247	0.777	-0.491
C5	-1.247	0.777	-0.491
C6	-1.247	-0.777	-0.491
C7	1.247	-0.777	-0.491
H8	-0.888	0.000	2.014
H9	0.888	0.000	2.014
H10	0.000	2.139	0.728
H11	0.000	-2.139	0.728
H12	2.148	1.169	-0.017
H13	-2.148	-1.169	-0.017
H14	2.148	-1.169	-0.017
H15	-2.148	1.169	-0.017
H16	1.198	-1.199	-1.494
H17	-1.198	1.199	-1.494
H18	1.198	1.199	-1.494
H19	-1.198	-1.199	-1.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5331	1.5331	2.3791	2.3791	2.3791	2.3791	1.0911	1.0911	2.2365	2.2365	2.8164	2.8164	2.8164	2.8164	3.3369	3.3369	3.3369	3.3369
C2	1.5331		2.2479	1.5370	1.5370	2.4199	2.4199	2.2048	2.2048	1.0878	3.2866	2.1776	3.1616	3.1616	2.1776	3.1916	2.1900	2.1900	3.1916
C3	1.5331	2.2479		2.4199	2.4199	1.5370	1.5370	2.2048	2.2048	3.2866	1.0878	3.1616	2.1776	2.1776	3.1616	2.1900	3.1916	3.1916	2.1900
C4	2.3791	1.5370	2.4199		2.4948	2.9393	1.5541	3.3818	2.6464	2.2129	3.3980	1.0902	3.9419	2.1957	3.4506	2.2169	2.6765	1.0900	3.3000
C5	2.3791	1.5370	2.4199	2.4948		1.5541	2.9393	2.6464	3.3818	2.2129	3.3980	3.4506	2.1957	3.9419	1.0902	3.3000	1.0900	2.6765	2.2169
C6	2.3791	2.4199	1.5370	2.9393	1.5541		2.4948	2.6464	3.3818	3.3980	2.2129	3.9419	1.0902	3.4506	2.1957	2.6765	2.2169	3.3000	1.0900
C7	2.3791	2.4199	1.5370	1.5541	2.9393	2.4948		3.3818	2.6464	3.3980	2.2129	2.1957	3.4506	1.0902	3.9419	1.0900	3.3000	2.2169	2.6765
H8	1.0911	2.2048	2.2048	3.3818	2.6464	2.6464	3.3818		1.7769	2.6492	2.6492	3.8353	2.6600	3.8353	2.6600	4.2538	3.7200	4.2538	3.7200
H9	1.0911	2.2048	2.2048	2.6464	3.3818	3.3818	2.6464	1.7769		2.6492	2.6492	2.6600	3.8353	2.6600	3.8353	3.7200	4.2538	3.7200	4.2538
H10	2.2365	1.0878	3.2866	2.2129	2.2129	3.3980	3.3980	2.6492	2.6492		4.2786	2.4721	4.0140	4.0140	2.4721	4.1854	2.6940	2.6940	4.1854
H11	2.2365	3.2866	1.0878	3.3980	3.3980	2.2129	2.2129	2.6492	2.6492	4.2786		4.0140	2.4721	2.4721	4.0140	2.6940	4.1854	4.1854	2.6940
H12	2.8164	2.1776	3.1616	1.0902	3.4506	3.9419	2.1957	3.8353	2.6600	2.4721	4.0140		4.8907	2.3373	4.2960	2.9481	3.6573	1.7569	4.3567
H13	2.8164	3.1616	2.1776	3.9419	2.1957	1.0902	3.4506	2.6600	3.8353	4.0140	2.4721	4.8907		4.2960	2.3373	3.6573	2.9481	4.3567	1.7569
H14	2.8164	3.1616	2.1776	2.1957	3.9419	3.4506	1.0902	3.8353	2.6600	4.0140	2.4721	2.3373	4.2960		4.8907	1.7569	4.3567	2.9481	3.6573
H15	2.8164	2.1776	3.1616	3.4506	1.0902	2.1957	3.9419	2.6600	3.8353	2.4721	4.0140	4.2960	2.3373	4.8907		4.3567	1.7569	3.6573	2.9481
H16	3.3369	3.1916	2.1900	2.2169	3.3000	2.6765	1.0900	4.2538	3.7200	4.1854	2.6940	2.9481	3.6573	1.7569	4.3567		3.3892	2.3980	2.3951
H17	3.3369	2.1900	3.1916	2.6765	1.0900	2.2169	3.3000	3.7200	4.2538	2.6940	4.1854	3.6573	2.9481	4.3567	1.7569	3.3892		2.3951	2.3980
H18	3.3369	2.1900	3.1916	1.0900	2.6765	3.3000	2.2169	4.2538	3.7200	2.6940	4.1854	1.7569	4.3567	2.9481	3.6573	2.3980	2.3951		3.3892
H19	3.3369	3.1916	2.1900	3.3000	2.2169	1.0900	2.6765	3.7200	4.2538	4.1854	2.6940	4.3567	1.7569	3.6573	2.9481	2.3951	2.3980	3.3892

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.595	C1	C2	C5	101.595
C1	C2	H10	116.113	C1	C3	C6	101.595
C1	C3	C7	101.595	C1	C3	H11	116.113
C2	C1	C3	94.301	C2	C1	H8	113.249
C2	C1	H9	113.249	C2	C4	C7	103.045
C2	C4	H12	110.812	C2	C4	H18	111.823
C2	C5	C6	103.045	C2	C5	H15	110.812
C2	C5	H17	111.823	C3	C1	H8	113.249
C3	C1	H9	113.249	C3	C6	C5	103.045
C3	C6	H13	110.812	C3	C6	H19	111.823
C3	C7	C4	103.045	C3	C7	H14	110.812
C3	C7	H16	111.823	C4	C2	C5	108.502
C4	C2	H10	113.836	C4	C7	H14	111.051
C4	C7	H16	112.775	C5	C2	H10	113.836
C5	C6	H13	111.051	C5	C6	H19	112.775
C6	C3	C7	108.502	C6	C3	H11	113.836
C6	C5	H15	111.051	C6	C5	H17	112.775
C7	C3	H11	113.836	C7	C4	H12	111.051
C7	C4	H18	112.775	H8	C1	H9	109.039
H12	C4	H18	107.378	H13	C6	H19	107.378
H14	C7	H16	107.378	H15	C5	H17	107.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.648
2	C	-0.308
3	C	-0.308
4	C	-0.633
5	C	-0.633
6	C	-0.633
7	C	-0.633
8	H	0.248
9	H	0.248
10	H	0.544
11	H	0.544
12	H	0.271
13	H	0.271
14	H	0.271
15	H	0.271
16	H	0.282
17	H	0.282
18	H	0.282
19	H	0.282

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	0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.986	0.000	0.000
y	0.000	-45.250	0.000
z	0.000	0.000	-44.785

Traceless
	x	y	z
x	0.031	0.000	0.000
y	0.000	-0.365	0.000
z	0.000	0.000	0.333

Polar
3z²-r²	0.667
x²-y²	0.264
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	11.712	0.000	0.000
y	0.000	11.428	0.000
z	0.000	0.000	11.003

<r²> (average value of r²) Å²

<r²>	177.906
(<r²>)^1/2	13.338

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)