CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-311.569307
Energy at 298.15K	-311.586492
HF Energy	-311.569307
Nuclear repulsion energy	415.589062

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2968	0.00
2	A₁	2997	2952	0.00
3	A₁	2970	2926	0.00
4	A₁	1452	1430	0.00
5	A₁	1312	1293	0.00
6	A₁	1207	1189	0.00
7	A₁	1034	1019	0.00
8	A₁	891	877	0.00
9	A₁	811	799	0.00
10	A₁	623	614	0.00
11	A₁	131	129	0.00
12	A₂	3027	2981	14.51
13	A₂	2996	2951	103.61
14	A₂	2962	2918	49.74
15	A₂	1414	1393	8.30
16	A₂	1311	1291	0.62
17	A₂	1092	1075	0.02
18	A₂	982	967	1.50
19	A₂	815	803	0.84
20	A₂	735	724	0.26
21	E	3029	2983	64.13
21	E	3029	2983	64.13
22	E	3010	2964	17.70
22	E	3010	2964	17.71
23	E	2972	2928	70.80
23	E	2972	2928	70.79
24	E	2965	2921	7.24
24	E	2965	2921	7.24
25	E	1426	1405	19.47
25	E	1426	1405	19.47
26	E	1407	1386	0.00
26	E	1407	1386	0.00
27	E	1324	1304	1.39
27	E	1324	1304	1.39
28	E	1313	1294	0.01
28	E	1313	1294	0.01
29	E	1270	1251	0.24
29	E	1270	1251	0.24
30	E	1260	1241	3.15
30	E	1260	1241	3.15
31	E	1204	1186	0.35
31	E	1204	1186	0.35
32	E	1104	1088	0.47
32	E	1104	1088	0.47
33	E	1079	1063	0.08
33	E	1079	1063	0.08
34	E	1068	1052	0.41
34	E	1068	1052	0.41
35	E	960	945	0.05
35	E	960	945	0.05
36	E	886	873	1.93
36	E	886	873	1.93
37	E	804	792	1.44
37	E	804	792	1.44
38	E	488	481	0.08
38	E	488	481	0.08
39	E	357	351	0.06
39	E	357	351	0.06
40	E	266	262	0.02
40	E	266	262	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44078.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 43417.5 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 LSDA/6-31+G**

A	B	C
0.08284	0.08017	0.08017

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.286
C2	0.000	0.000	-1.286
C3	-0.121	1.425	0.759
C4	1.295	-0.608	0.759
C5	-1.174	-0.817	0.759
C6	0.121	1.425	-0.759
C7	-1.295	-0.608	-0.759
C8	1.174	-0.817	-0.759
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.599	2.088	1.273
H12	-1.130	1.814	0.996
H13	1.509	-1.563	1.273
H14	2.136	0.071	0.996
H15	-2.108	-0.525	1.273
H16	-1.006	-1.886	0.996
H17	-0.599	2.088	-1.273
H18	1.130	1.814	-0.996
H19	-1.509	-1.563	-1.273
H20	-2.136	0.071	-0.996
H21	2.108	-0.525	-1.273
H22	1.006	-1.886	-0.996

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		2.5723	1.5244	1.5244	1.5244	2.4959	2.4959	2.4959	1.1056	3.6779	2.1724	2.1569	2.1724	2.1569	2.1724	2.1569	3.3572	3.1270	3.3572	3.1270	3.3572	3.1270
C2	2.5723		2.4959	2.4959	2.4959	1.5244	1.5244	1.5244	3.6779	1.1056	3.3572	3.1270	3.3572	3.1270	3.3572	3.1270	2.1724	2.1569	2.1724	2.1569	2.1724	2.1569
C3	1.5244	2.4959		2.4776	2.4776	1.5376	2.7961	3.0020	2.1706	3.4605	1.1054	1.1070	3.4423	2.6428	2.8315	3.4355	2.1908	2.1903	3.8713	2.9961	3.5923	3.9134
C4	1.5244	2.4959	2.4776		2.4776	2.7961	3.0020	1.5376	2.1706	3.4605	2.8315	3.4355	1.1054	1.1070	3.4423	2.6428	3.8713	2.9961	3.5923	3.9134	2.1908	2.1903
C5	1.5244	2.4959	2.4776	2.4776		3.0020	1.5376	2.7961	2.1706	3.4605	3.4423	2.6428	2.8315	3.4355	1.1054	1.1070	3.5923	3.9134	2.1908	2.1903	3.8713	2.9961
C6	2.4959	1.5244	1.5376	2.7961	3.0020		2.4776	2.4776	3.4605	2.1706	2.1908	2.1903	3.8713	2.9961	3.5923	3.9134	1.1054	1.1070	3.4423	2.6428	2.8315	3.4355
C7	2.4959	1.5244	2.7961	3.0020	1.5376	2.4776		2.4776	3.4605	2.1706	3.8713	2.9961	3.5923	3.9134	2.1908	2.1903	2.8315	3.4355	1.1054	1.1070	3.4423	2.6428
C8	2.4959	1.5244	3.0020	1.5376	2.7961	2.4776	2.4776		3.4605	2.1706	3.5923	3.9134	2.1908	2.1903	3.8713	2.9961	3.4423	2.6428	2.8315	3.4355	1.1054	1.1070
H9	1.1056	3.6779	2.1706	2.1706	2.1706	3.4605	3.4605	3.4605		4.7835	2.4433	2.5526	2.4433	2.5526	2.4433	2.5526	4.2606	4.0059	4.2606	4.0059	4.2606	4.0059
H10	3.6779	1.1056	3.4605	3.4605	3.4605	2.1706	2.1706	2.1706	4.7835		4.2606	4.0059	4.2606	4.0059	4.2606	4.0059	2.4433	2.5526	2.4433	2.5526	2.4433	2.5526
H11	2.1724	3.3572	1.1054	2.8315	3.4423	2.1908	3.8713	3.5923	2.4433	4.2606		1.7721	3.7626	2.5510	3.7626	4.2947	2.8145	2.3470	4.9253	4.0866	3.9489	4.5944
H12	2.1569	3.1270	1.1070	3.4355	2.6428	2.1903	2.9961	3.9134	2.5526	4.0059	1.7721		4.2947	3.7020	2.5510	3.7020	2.3470	3.0127	4.0866	2.8322	4.5944	4.7142
H13	2.1724	3.3572	3.4423	1.1054	2.8315	3.8713	3.5923	2.1908	2.4433	4.2606	3.7626	4.2947		1.7721	3.7626	2.5510	4.9253	4.0866	3.9489	4.5944	2.8145	2.3470
H14	2.1569	3.1270	2.6428	1.1070	3.4355	2.9961	3.9134	2.1903	2.5526	4.0059	2.5510	3.7020	1.7721		4.2947	3.7020	4.0866	2.8322	4.5944	4.7142	2.3470	3.0127
H15	2.1724	3.3572	2.8315	3.4423	1.1054	3.5923	2.1908	3.8713	2.4433	4.2606	3.7626	2.5510	3.7626	4.2947		1.7721	3.9489	4.5944	2.8145	2.3470	4.9253	4.0866
H16	2.1569	3.1270	3.4355	2.6428	1.1070	3.9134	2.1903	2.9961	2.5526	4.0059	4.2947	3.7020	2.5510	3.7020	1.7721		4.5944	4.7142	2.3470	3.0127	4.0866	2.8322
H17	3.3572	2.1724	2.1908	3.8713	3.5923	1.1054	2.8315	3.4423	4.2606	2.4433	2.8145	2.3470	4.9253	4.0866	3.9489	4.5944		1.7721	3.7626	2.5510	3.7626	4.2947
H18	3.1270	2.1569	2.1903	2.9961	3.9134	1.1070	3.4355	2.6428	4.0059	2.5526	2.3470	3.0127	4.0866	2.8322	4.5944	4.7142	1.7721		4.2947	3.7020	2.5510	3.7020
H19	3.3572	2.1724	3.8713	3.5923	2.1908	3.4423	1.1054	2.8315	4.2606	2.4433	4.9253	4.0866	3.9489	4.5944	2.8145	2.3470	3.7626	4.2947		1.7721	3.7626	2.5510
H20	3.1270	2.1569	2.9961	3.9134	2.1903	2.6428	1.1070	3.4355	4.0059	2.5526	4.0866	2.8322	4.5944	4.7142	2.3470	3.0127	2.5510	3.7020	1.7721		4.2947	3.7020
H21	3.3572	2.1724	3.5923	2.1908	3.8713	2.8315	3.4423	1.1054	4.2606	2.4433	3.9489	4.5944	2.8145	2.3470	4.9253	4.0866	3.7626	2.5510	3.7626	4.2947		1.7721
H22	3.1270	2.1569	3.9134	2.1903	2.9961	3.4355	2.6428	1.1070	4.0059	2.5526	4.5944	4.7142	2.3470	3.0127	4.0866	2.8322	4.2947	3.7020	2.5510	3.7020	1.7721

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	109.201	C1	C3	H11	110.376
C1	C3	H12	109.077	C1	C4	C8	109.201
C1	C4	H13	110.376	C1	C4	H14	109.077
C1	C5	C7	109.201	C1	C5	H15	110.376
C1	C5	H17	68.816	C2	C6	C3	109.201
C2	C6	H17	110.376	C2	C6	H18	109.077
C2	C7	C5	109.201	C2	C7	H19	110.376
C2	C7	H20	109.077	C2	C8	C4	109.201
C2	C8	H21	110.376	C2	C8	H22	109.077
C3	C1	C4	108.710	C3	C1	C5	108.710
C3	C1	H9	110.222	C3	C6	H17	110.916
C3	C6	H18	110.783	C4	C1	C5	108.710
C4	C1	H9	110.222	C4	C8	H21	110.916
C4	C8	H22	110.783	C5	C1	H9	110.222
C5	C7	H19	110.916	C5	C7	H20	110.783
C6	C2	C7	108.710	C6	C2	C8	108.710
C6	C2	H10	110.222	C6	C3	H11	110.916
C6	C3	H12	110.783	C7	C2	C8	108.710
C7	C2	H10	110.222	C7	C5	H15	110.916
C7	C5	H16	110.783	C8	C2	H10	110.222
C8	C4	H13	110.916	C8	C4	H14	110.783
H11	C3	H12	106.450	H13	C4	H14	106.450
H15	C5	H16	106.450	H17	C6	H18	106.450
H19	C7	H20	106.450	H21	C8	H22	106.450

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.063
2	C	0.063
3	C	-0.434
4	C	-0.434
5	C	-0.434
6	C	-0.434
7	C	-0.434
8	C	-0.434
9	H	0.162
10	H	0.162
11	H	0.179
12	H	0.180
13	H	0.179
14	H	0.180
15	H	0.179
16	H	0.180
17	H	0.179
18	H	0.180
19	H	0.179
20	H	0.180
21	H	0.179
22	H	0.180

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	-52.415	0.000	0.000
y	0.000	-52.415	0.000
z	0.000	0.000	-52.461

Traceless
	x	y	z
x	0.023	0.000	0.000
y	0.000	0.023	0.000
z	0.000	0.000	-0.046

Polar
3z²-r²	-0.093
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	13.232	0.000	0.000
y	0.000	13.232	0.000
z	0.000	0.000	13.215

<r²> (average value of r²) Å²

<r²>	229.861
(<r²>)^1/2	15.161

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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