CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-312.913606
Energy at 298.15K	-312.931046
HF Energy	-312.913606
Nuclear repulsion energy	413.217636

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2954	0.00
2	A₁	3092	2947	0.00
3	A₁	3068	2924	0.00
4	A₁	1554	1481	0.00
5	A₁	1388	1323	0.00
6	A₁	1279	1219	0.00
7	A₁	1063	1013	0.00
8	A₁	935	891	0.00
9	A₁	814	776	0.00
10	A₁	642	612	0.00
11	A₁	78	75	0.00
12	A₂	3117	2971	2.50
13	A₂	3086	2941	159.61
14	A₂	3058	2915	30.09
15	A₂	1525	1453	2.40
16	A₂	1394	1328	0.67
17	A₂	1153	1099	0.01
18	A₂	1002	955	0.96
19	A₂	824	785	0.51
20	A₂	802	764	0.09
21	E	3123	2977	86.92
21	E	3123	2977	86.92
22	E	3099	2954	3.62
22	E	3099	2954	3.62
23	E	3073	2929	78.26
23	E	3073	2929	78.26
24	E	3061	2918	1.05
24	E	3061	2918	1.05
25	E	1531	1459	8.64
25	E	1531	1459	8.64
26	E	1509	1439	0.02
26	E	1509	1439	0.02
27	E	1404	1339	0.01
27	E	1404	1339	0.01
28	E	1380	1316	0.05
28	E	1380	1316	0.05
29	E	1350	1287	0.00
29	E	1350	1287	0.00
30	E	1328	1266	3.26
30	E	1328	1266	3.26
31	E	1275	1216	0.08
31	E	1275	1216	0.08
32	E	1175	1120	0.03
32	E	1175	1120	0.03
33	E	1130	1077	0.04
33	E	1130	1077	0.04
34	E	1104	1053	0.14
34	E	1104	1053	0.14
35	E	989	943	0.01
35	E	989	943	0.01
36	E	903	860	1.49
36	E	903	860	1.49
37	E	845	805	1.29
37	E	845	805	1.28
38	E	509	485	0.01
38	E	509	485	0.01
39	E	378	360	0.04
39	E	378	360	0.04
40	E	286	272	0.00
40	E	286	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45939.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 43785.2 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 PBE1PBE/6-31G**

A	B	C
0.08174	0.07878	0.07878

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.046	1.442	0.773
C4	1.272	-0.681	0.773
C5	-1.226	-0.761	0.773
C6	0.046	1.442	-0.773
C7	-1.272	-0.681	-0.773
C8	1.226	-0.761	-0.773
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.775	2.021	1.212
H12	-0.976	1.919	1.107
H13	1.363	-1.682	1.212
H14	2.150	-0.114	1.107
H15	-2.138	-0.339	1.212
H16	-1.174	-1.805	1.107
H17	-0.775	2.021	-1.212
H18	0.976	1.919	-1.107
H19	-1.363	-1.682	-1.212
H20	-2.150	-0.114	-1.107
H21	2.138	-0.339	-1.212
H22	1.174	-1.805	-1.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		2.5833	1.5331	1.5331	1.5331	2.5188	2.5188	2.5188	1.0973	3.6806	2.1663	2.1610	2.1663	2.1610	2.1663	2.1610	3.3101	3.2233	3.3101	3.2233	3.3101	3.2233
C2	2.5833		2.5188	2.5188	2.5188	1.5331	1.5331	1.5331	3.6806	1.0973	3.3101	3.2233	3.3101	3.2233	3.3101	3.2233	2.1663	2.1610	2.1663	2.1610	2.1663	2.1610
C3	1.5331	2.5188		2.4988	2.4988	1.5487	2.8981	2.9767	2.1663	3.4755	1.0970	1.0975	3.4551	2.7122	2.7825	3.4534	2.1929	2.1927	3.9286	3.2219	3.4477	3.9454
C4	1.5331	2.5188	2.4988		2.4988	2.8981	2.9767	1.5487	2.1663	3.4755	2.7825	3.4534	1.0970	1.0975	3.4551	2.7122	3.9286	3.2219	3.4477	3.9454	2.1929	2.1927
C5	1.5331	2.5188	2.4988	2.4988		2.9767	1.5487	2.8981	2.1663	3.4755	3.4551	2.7122	2.7825	3.4534	1.0970	1.0975	3.4477	3.9454	2.1929	2.1927	3.9286	3.2219
C6	2.5188	1.5331	1.5487	2.8981	2.9767		2.4988	2.4988	3.4755	2.1663	2.1929	2.1927	3.9286	3.2219	3.4477	3.9454	1.0970	1.0975	3.4551	2.7122	2.7825	3.4534
C7	2.5188	1.5331	2.8981	2.9767	1.5487	2.4988		2.4988	3.4755	2.1663	3.9286	3.2219	3.4477	3.9454	2.1929	2.1927	2.7825	3.4534	1.0970	1.0975	3.4551	2.7122
C8	2.5188	1.5331	2.9767	1.5487	2.8981	2.4988	2.4988		3.4755	2.1663	3.4477	3.9454	2.1929	2.1927	3.9286	3.2219	3.4551	2.7122	2.7825	3.4534	1.0970	1.0975
H9	1.0973	3.6806	2.1663	2.1663	2.1663	3.4755	3.4755	3.4755		4.7779	2.4639	2.5058	2.4639	2.5058	2.4639	2.5058	4.2020	4.1058	4.2020	4.1058	4.2020	4.1058
H10	3.6806	1.0973	3.4755	3.4755	3.4755	2.1663	2.1663	2.1663	4.7779		4.2020	4.1058	4.2020	4.1058	4.2020	4.1058	2.4639	2.5058	2.4639	2.5058	2.4639	2.5058
H11	2.1663	3.3101	1.0970	2.7825	3.4551	2.1929	3.9286	3.4477	2.4639	4.2020		1.7577	3.7496	2.5418	3.7496	4.2954	2.8780	2.3304	4.9158	4.3006	3.6485	4.4923
H12	2.1610	3.2233	1.0975	3.4534	2.7122	2.1927	3.2219	3.9454	2.5058	4.1058	1.7577		4.2954	3.7293	2.5418	3.7293	2.3304	2.9523	4.3006	3.2266	4.4923	4.8367
H13	2.1663	3.3101	3.4551	1.0970	2.7825	3.9286	3.4477	2.1929	2.4639	4.2020	3.7496	4.2954		1.7577	3.7496	2.5418	4.9158	4.3006	3.6485	4.4923	2.8780	2.3304
H14	2.1610	3.2233	2.7122	1.0975	3.4534	3.2219	3.9454	2.1927	2.5058	4.1058	2.5418	3.7293	1.7577		4.2954	3.7293	4.3006	3.2266	4.4923	4.8367	2.3304	2.9523
H15	2.1663	3.3101	2.7825	3.4551	1.0970	3.4477	2.1929	3.9286	2.4639	4.2020	3.7496	2.5418	3.7496	4.2954		1.7577	3.6485	4.4923	2.8780	2.3304	4.9158	4.3006
H16	2.1610	3.2233	3.4534	2.7122	1.0975	3.9454	2.1927	3.2219	2.5058	4.1058	4.2954	3.7293	2.5418	3.7293	1.7577		4.4923	4.8367	2.3304	2.9523	4.3006	3.2266
H17	3.3101	2.1663	2.1929	3.9286	3.4477	1.0970	2.7825	3.4551	4.2020	2.4639	2.8780	2.3304	4.9158	4.3006	3.6485	4.4923		1.7577	3.7496	2.5418	3.7496	4.2954
H18	3.2233	2.1610	2.1927	3.2219	3.9454	1.0975	3.4534	2.7122	4.1058	2.5058	2.3304	2.9523	4.3006	3.2266	4.4923	4.8367	1.7577		4.2954	3.7293	2.5418	3.7293
H19	3.3101	2.1663	3.9286	3.4477	2.1929	3.4551	1.0970	2.7825	4.2020	2.4639	4.9158	4.3006	3.6485	4.4923	2.8780	2.3304	3.7496	4.2954		1.7577	3.7496	2.5418
H20	3.2233	2.1610	3.2219	3.9454	2.1927	2.7122	1.0975	3.4534	4.1058	2.5058	4.3006	3.2266	4.4923	4.8367	2.3304	2.9523	2.5418	3.7293	1.7577		4.2954	3.7293
H21	3.3101	2.1663	3.4477	2.1929	3.9286	2.7825	3.4551	1.0970	4.2020	2.4639	3.6485	4.4923	2.8780	2.3304	4.9158	4.3006	3.7496	2.5418	3.7496	4.2954		1.7577
H22	3.2233	2.1610	3.9454	2.1927	3.2219	3.4534	2.7122	1.0975	4.1058	2.5058	4.4923	4.8367	2.3304	2.9523	4.3006	3.2266	4.2954	3.7293	2.5418	3.7293	1.7577

picture of Bicyclo[2.2.2]octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.628	C1	C3	H11	109.793
C1	C3	H12	109.354	C1	C4	C8	109.628
C1	C4	H13	109.793	C1	C4	H14	109.354
C1	C5	C7	109.628	C1	C5	H15	109.793
C1	C5	H17	71.925	C2	C6	C3	109.628
C2	C6	H17	109.793	C2	C6	H18	109.354
C2	C7	C5	109.628	C2	C7	H19	109.793
C2	C7	H20	109.354	C2	C8	C4	109.628
C2	C8	H21	109.793	C2	C8	H22	109.354
C3	C1	C4	109.166	C3	C1	C5	109.166
C3	C1	H9	109.775	C3	C6	H17	110.804
C3	C6	H18	110.760	C4	C1	C5	109.166
C4	C1	H9	109.775	C4	C8	H21	110.804
C4	C8	H22	110.760	C5	C1	H9	109.775
C5	C7	H19	110.804	C5	C7	H20	110.760
C6	C2	C7	109.166	C6	C2	C8	109.166
C6	C2	H10	109.775	C6	C3	H11	110.804
C6	C3	H12	110.760	C7	C2	C8	109.166
C7	C2	H10	109.775	C7	C5	H15	110.804
C7	C5	H16	110.760	C8	C2	H10	109.775
C8	C4	H13	110.804	C8	C4	H14	110.760
H11	C3	H12	106.448	H13	C4	H14	106.448
H15	C5	H16	106.448	H17	C6	H18	106.448
H19	C7	H20	106.448	H21	C8	H22	106.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	C	-0.325
4	C	-0.325
5	C	-0.325
6	C	-0.325
7	C	-0.325
8	C	-0.325
9	H	0.154
10	H	0.154
11	H	0.163
12	H	0.162
13	H	0.163
14	H	0.162
15	H	0.163
16	H	0.162
17	H	0.163
18	H	0.162
19	H	0.163
20	H	0.162
21	H	0.163
22	H	0.162

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.988	0.000	0.000
y	0.000	-50.988	0.000
z	0.000	0.000	-51.148

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.321
x²-y²	0.000
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	11.357	0.000	-0.000
y	0.000	11.356	0.000
z	-0.000	0.000	11.342

<r²> (average value of r²) Å²

<r²>	231.862
(<r²>)^1/2	15.227

All results from a given calculation for C₈H₁₄ (Bicyclo[2.2.2]octane)

using model chemistry: PBE1PBE/6-31G**

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 C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₈H₁₄ (Bicyclo[2.2.2]octane)