CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-273.612899
Energy at 298.15K	-273.627696
Nuclear repulsion energy	326.007248

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	3024	91.49
2	A₁	3034	3015	1.30
3	A₁	2989	2971	12.84
4	A₁	2982	2964	52.65
5	A₁	1462	1453	0.45
6	A₁	1426	1417	6.82
7	A₁	1286	1279	1.58
8	A₁	1233	1226	0.87
9	A₁	1112	1105	0.90
10	A₁	984	978	0.08
11	A₁	917	911	1.34
12	A₁	866	861	1.25
13	A₁	798	793	0.02
14	A₁	741	737	0.79
15	A₁	395	393	0.00
16	A₂	3018	3000	0.00
17	A₂	2978	2960	0.00
18	A₂	1420	1411	0.00
19	A₂	1274	1267	0.00
20	A₂	1236	1228	0.00
21	A₂	1187	1179	0.00
22	A₂	1085	1078	0.00
23	A₂	944	938	0.00
24	A₂	919	913	0.00
25	A₂	529	525	0.00
26	A₂	163	162	0.00
27	B₁	3041	3022	66.26
28	B₁	3036	3018	0.88
29	B₁	2989	2971	91.90
30	B₁	1438	1429	6.20
31	B₁	1287	1279	0.00
32	B₁	1185	1178	2.29
33	B₁	1081	1074	0.04
34	B₁	1005	999	0.13
35	B₁	932	926	0.68
36	B₁	887	881	1.12
37	B₁	776	771	0.26
38	B₁	439	436	0.01
39	B₂	3029	3010	81.77
40	B₂	3020	3001	16.70
41	B₂	2977	2959	57.01
42	B₂	1434	1425	2.50
43	B₂	1280	1273	1.56
44	B₂	1231	1224	0.11
45	B₂	1211	1204	1.04
46	B₂	1136	1129	0.16
47	B₂	1042	1035	0.25
48	B₂	932	926	0.40
49	B₂	811	806	2.13
50	B₂	744	739	0.12
51	B₂	336	334	0.19

Unscaled Zero Point Vibrational Energy (zpe) 37647.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 37417.8 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.12236	0.10629	0.09180

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.390
C2	0.000	1.135	0.341
C3	0.000	-1.135	0.341
C4	1.256	0.784	-0.494
C5	-1.256	0.784	-0.494
C6	-1.256	-0.784	-0.494
C7	1.256	-0.784	-0.494
H8	-0.901	0.000	2.034
H9	0.901	0.000	2.034
H10	0.000	2.166	0.738
H11	0.000	-2.166	0.738
H12	2.170	1.184	-0.015
H13	-2.170	-1.184	-0.015
H14	2.170	-1.184	-0.015
H15	-2.170	1.184	-0.015
H16	1.206	-1.210	-1.513
H17	-1.206	1.210	-1.513
H18	1.206	1.210	-1.513
H19	-1.206	-1.210	-1.513

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5459	1.5459	2.3966	2.3966	2.3966	2.3966	1.1068	1.1068	2.2619	2.2619	2.8434	2.8434	2.8434	2.8434	3.3690	3.3690	3.3690	3.3690
C2	1.5459		2.2700	1.5489	1.5489	2.4406	2.4406	2.2283	2.2283	1.1047	3.3247	2.1994	3.1955	3.1955	2.1994	3.2238	2.2130	2.2130	3.2238
C3	1.5459	2.2700		2.4406	2.4406	1.5489	1.5489	2.2283	2.2283	3.3247	1.1047	3.1955	2.1994	2.1994	3.1955	2.2130	3.2238	3.2238	2.2130
C4	2.3966	1.5489	2.4406		2.5126	2.9612	1.5671	3.4142	2.6704	2.2378	3.4345	1.1064	3.9797	2.2212	3.4825	2.2399	2.6985	1.1060	3.3280
C5	2.3966	1.5489	2.4406	2.5126		1.5671	2.9612	2.6704	3.4142	2.2378	3.4345	3.4825	2.2212	3.9797	1.1064	3.3280	1.1060	2.6985	2.2399
C6	2.3966	2.4406	1.5489	2.9612	1.5671		2.5126	2.6704	3.4142	3.4345	2.2378	3.9797	1.1064	3.4825	2.2212	2.6985	2.2399	3.3280	1.1060
C7	2.3966	2.4406	1.5489	1.5671	2.9612	2.5126		3.4142	2.6704	3.4345	2.2378	2.2212	3.4825	1.1064	3.9797	1.1060	3.3280	2.2399	2.6985
H8	1.1068	2.2283	2.2283	3.4142	2.6704	2.6704	3.4142		1.8011	2.6797	2.6797	3.8765	2.6853	3.8765	2.6853	4.2992	3.7603	4.2992	3.7603
H9	1.1068	2.2283	2.2283	2.6704	3.4142	3.4142	2.6704	1.8011		2.6797	2.6797	2.6853	3.8765	2.6853	3.8765	3.7603	4.2992	3.7603	4.2992
H10	2.2619	1.1047	3.3247	2.2378	2.2378	3.4345	3.4345	2.6797	2.6797		4.3316	2.4981	4.0614	4.0614	2.4981	4.2334	2.7268	2.7268	4.2334
H11	2.2619	3.3247	1.1047	3.4345	3.4345	2.2378	2.2378	2.6797	2.6797	4.3316		4.0614	2.4981	2.4981	4.0614	2.7268	4.2334	4.2334	2.7268
H12	2.8434	2.1994	3.1955	1.1064	3.4825	3.9797	2.2212	3.8765	2.6853	2.4981	4.0614		4.9434	2.3673	4.3397	2.9842	3.6931	1.7817	4.4012
H13	2.8434	3.1955	2.1994	3.9797	2.2212	1.1064	3.4825	2.6853	3.8765	4.0614	2.4981	4.9434		4.3397	2.3673	3.6931	2.9842	4.4012	1.7817
H14	2.8434	3.1955	2.1994	2.2212	3.9797	3.4825	1.1064	3.8765	2.6853	4.0614	2.4981	2.3673	4.3397		4.9434	1.7817	4.4012	2.9842	3.6931
H15	2.8434	2.1994	3.1955	3.4825	1.1064	2.2212	3.9797	2.6853	3.8765	2.4981	4.0614	4.3397	2.3673	4.9434		4.4012	1.7817	3.6931	2.9842
H16	3.3690	3.2238	2.2130	2.2399	3.3280	2.6985	1.1060	4.2992	3.7603	4.2334	2.7268	2.9842	3.6931	1.7817	4.4012		3.4169	2.4208	2.4114
H17	3.3690	2.2130	3.2238	2.6985	1.1060	2.2399	3.3280	3.7603	4.2992	2.7268	4.2334	3.6931	2.9842	4.4012	1.7817	3.4169		2.4114	2.4208
H18	3.3690	2.2130	3.2238	1.1060	2.6985	3.3280	2.2399	4.2992	3.7603	2.7268	4.2334	1.7817	4.4012	2.9842	3.6931	2.4208	2.4114		3.4169
H19	3.3690	3.2238	2.2130	3.3280	2.2399	1.1060	2.6985	3.7603	4.2992	4.2334	2.7268	4.4012	1.7817	3.6931	2.9842	2.4114	2.4208	3.4169

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.501	C1	C2	C5	101.501
C1	C2	H10	116.163	C1	C3	C6	101.501
C1	C3	C7	101.501	C1	C3	H11	116.163
C2	C1	C3	94.484	C2	C1	H8	113.247
C2	C1	H9	113.247	C2	C4	C7	103.116
C2	C4	H12	110.752	C2	C4	H18	111.843
C2	C5	C6	103.116	C2	C5	H15	110.752
C2	C5	H17	111.843	C3	C1	H8	113.247
C3	C1	H9	113.247	C3	C6	C5	103.116
C3	C6	H13	110.752	C3	C6	H19	111.843
C3	C7	C4	103.116	C3	C7	H14	110.752
C3	C7	H16	111.843	C4	C2	C5	108.405
C4	C2	H10	113.931	C4	C7	H14	111.201
C4	C7	H16	112.703	C5	C2	H10	113.931
C5	C6	H13	111.201	C5	C6	H19	112.703
C6	C3	C7	108.405	C6	C3	H11	113.931
C6	C5	H15	111.201	C6	C5	H17	112.703
C7	C3	H11	113.931	C7	C4	H12	111.201
C7	C4	H18	112.703	H8	C1	H9	108.906
H12	C4	H18	107.278	H13	C6	H19	107.278
H14	C7	H16	107.278	H15	C5	H17	107.278

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.369
2	C	0.584
3	C	0.584
4	C	0.850
5	C	0.850
6	C	0.850
7	C	0.850
8	H	-0.483
9	H	-0.483
10	H	-0.658
11	H	-0.658
12	H	-0.462
13	H	-0.462
14	H	-0.462
15	H	-0.462
16	H	-0.451
17	H	-0.451
18	H	-0.451
19	H	-0.451

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	0.105	0.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.870	0.000	0.000
y	0.000	-46.125	0.000
z	0.000	0.000	-45.641

Traceless
	x	y	z
x	0.013	0.000	0.000
y	0.000	-0.369	0.000
z	0.000	0.000	0.356

Polar
3z²-r²	0.713
x²-y²	0.254
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	12.614	0.000	0.000
y	0.000	12.283	0.000
z	0.000	0.000	11.814

<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/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)