CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-309.256632
Energy at 298.15K	-309.273785
HF Energy	-309.256632
Nuclear repulsion energy	409.575737

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3089	0.00
2	A₁	3434	3029	0.00
3	A₁	3398	2997	0.00
4	A₁	1709	1507	0.00
5	A₁	1528	1348	0.00
6	A₁	1390	1226	0.00
7	A₁	1161	1024	0.00
8	A₁	1030	908	0.00
9	A₁	871	768	0.00
10	A₁	683	603	0.00
11	A₁	71	63	0.00
12	A₂	3509	3095	0.01
13	A₂	3431	3027	10.34
14	A₂	3393	2993	9.32
15	A₂	1690	1491	0.45
16	A₂	1536	1355	1.53
17	A₂	1257	1109	0.00
18	A₂	1052	928	0.18
19	A₂	890	785	1.48
20	A₂	863	761	0.05
21	E	3513	3099	5.83
21	E	3513	3099	5.83
22	E	3503	3090	0.01
22	E	3503	3090	0.01
23	E	3398	2998	7.85
23	E	3398	2998	7.85
24	E	3393	2993	0.02
24	E	3393	2993	0.02
25	E	1698	1498	2.27
25	E	1698	1498	2.27
26	E	1682	1484	0.00
26	E	1682	1484	0.00
27	E	1537	1355	3.65
27	E	1537	1355	3.65
28	E	1522	1343	0.06
28	E	1522	1343	0.06
29	E	1475	1301	0.02
29	E	1475	1301	0.02
30	E	1461	1289	2.99
30	E	1461	1289	2.99
31	E	1382	1219	0.04
31	E	1382	1219	0.04
32	E	1273	1123	0.41
32	E	1273	1123	0.41
33	E	1222	1078	0.01
33	E	1222	1078	0.01
34	E	1213	1070	0.15
34	E	1213	1070	0.15
35	E	1073	947	0.00
35	E	1073	947	0.00
36	E	990	873	1.79
36	E	990	873	1.79
37	E	901	795	3.27
37	E	901	795	3.27
38	E	550	485	0.01
38	E	550	485	0.01
39	E	385	340	0.08
39	E	385	340	0.08
40	E	281	247	0.00
40	E	281	247	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50649.9 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 44678.3 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 PBE1PBE/STO-3G

A	B	C
0.08000	0.07735	0.07735

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.303
C2	0.000	0.000	-1.303
C3	-0.023	1.460	0.780
C4	1.276	-0.710	0.780
C5	-1.253	-0.750	0.780
C6	0.023	1.460	-0.780
C7	-1.276	-0.710	-0.780
C8	1.253	-0.750	-0.780
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.836	2.011	1.189
H12	-0.934	1.961	1.137
H13	1.323	-1.730	1.189
H14	2.165	-0.171	1.137
H15	-2.159	-0.281	1.189
H16	-1.231	-1.790	1.137
H17	-0.836	2.011	-1.189
H18	0.934	1.961	-1.137
H19	-1.323	-1.730	-1.189
H20	-2.165	-0.171	-1.137
H21	2.159	-0.281	-1.189
H22	1.231	-1.790	-1.137

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		2.6062	1.5512	1.5512	1.5512	2.5438	2.5438	2.5438	1.1021	3.7083	2.1806	2.1783	2.1806	2.1783	2.1806	2.1783	3.3098	3.2669	3.3098	3.2669	3.3098	3.2669
C2	2.6062		2.5438	2.5438	2.5438	1.5512	1.5512	1.5512	3.7083	1.1021	3.3098	3.2669	3.3098	3.2669	3.3098	3.2669	2.1806	2.1783	2.1806	2.1783	2.1806	2.1783
C3	1.5512	2.5438		2.5293	2.5293	1.5603	2.9517	2.9907	2.1850	3.5038	1.0995	1.0996	3.4862	2.7526	2.7865	3.4853	2.2006	2.2005	3.9677	3.3055	3.4164	3.9758
C4	1.5512	2.5438	2.5293		2.5293	2.9517	2.9907	1.5603	2.1850	3.5038	2.7865	3.4853	1.0995	1.0996	3.4862	2.7526	3.9677	3.3055	3.4164	3.9758	2.2006	2.2005
C5	1.5512	2.5438	2.5293	2.5293		2.9907	1.5603	2.9517	2.1850	3.5038	3.4862	2.7526	2.7865	3.4853	1.0995	1.0996	3.4164	3.9758	2.2006	2.2005	3.9677	3.3055
C6	2.5438	1.5512	1.5603	2.9517	2.9907		2.5293	2.5293	3.5038	2.1850	2.2006	2.2005	3.9677	3.3055	3.4164	3.9758	1.0995	1.0996	3.4862	2.7526	2.7865	3.4853
C7	2.5438	1.5512	2.9517	2.9907	1.5603	2.5293		2.5293	3.5038	2.1850	3.9677	3.3055	3.4164	3.9758	2.2006	2.2005	2.7865	3.4853	1.0995	1.0996	3.4862	2.7526
C8	2.5438	1.5512	2.9907	1.5603	2.9517	2.5293	2.5293		3.5038	2.1850	3.4164	3.9758	2.2006	2.2005	3.9677	3.3055	3.4862	2.7526	2.7865	3.4853	1.0995	1.0996
H9	1.1021	3.7083	2.1850	2.1850	2.1850	3.5038	3.5038	3.5038		4.8104	2.4940	2.5150	2.4940	2.5150	2.4940	2.5150	4.2027	4.1553	4.2027	4.1553	4.2027	4.1553
H10	3.7083	1.1021	3.5038	3.5038	3.5038	2.1850	2.1850	2.1850	4.8104		4.2027	4.1553	4.2027	4.1553	4.2027	4.1553	2.4940	2.5150	2.4940	2.5150	2.4940	2.5150
H11	2.1806	3.3098	1.0995	2.7865	3.4862	2.2006	3.9677	3.4164	2.4940	4.2027		1.7720	3.7718	2.5553	3.7718	4.3263	2.9079	2.3293	4.9306	4.3798	3.5584	4.4733
H12	2.1783	3.2669	1.0996	3.4853	2.7526	2.2005	3.3055	3.9758	2.5150	4.1553	1.7720		4.3263	3.7620	2.5553	3.7620	2.3293	2.9437	4.3798	3.3518	4.4733	4.8914
H13	2.1806	3.3098	3.4862	1.0995	2.7865	3.9677	3.4164	2.2006	2.4940	4.2027	3.7718	4.3263		1.7720	3.7718	2.5553	4.9306	4.3798	3.5584	4.4733	2.9079	2.3293
H14	2.1783	3.2669	2.7526	1.0996	3.4853	3.3055	3.9758	2.2005	2.5150	4.1553	2.5553	3.7620	1.7720		4.3263	3.7620	4.3798	3.3518	4.4733	4.8914	2.3293	2.9437
H15	2.1806	3.3098	2.7865	3.4862	1.0995	3.4164	2.2006	3.9677	2.4940	4.2027	3.7718	2.5553	3.7718	4.3263		1.7720	3.5584	4.4733	2.9079	2.3293	4.9306	4.3798
H16	2.1783	3.2669	3.4853	2.7526	1.0996	3.9758	2.2005	3.3055	2.5150	4.1553	4.3263	3.7620	2.5553	3.7620	1.7720		4.4733	4.8914	2.3293	2.9437	4.3798	3.3518
H17	3.3098	2.1806	2.2006	3.9677	3.4164	1.0995	2.7865	3.4862	4.2027	2.4940	2.9079	2.3293	4.9306	4.3798	3.5584	4.4733		1.7720	3.7718	2.5553	3.7718	4.3263
H18	3.2669	2.1783	2.2005	3.3055	3.9758	1.0996	3.4853	2.7526	4.1553	2.5150	2.3293	2.9437	4.3798	3.3518	4.4733	4.8914	1.7720		4.3263	3.7620	2.5553	3.7620
H19	3.3098	2.1806	3.9677	3.4164	2.2006	3.4862	1.0995	2.7865	4.2027	2.4940	4.9306	4.3798	3.5584	4.4733	2.9079	2.3293	3.7718	4.3263		1.7720	3.7718	2.5553
H20	3.2669	2.1783	3.3055	3.9758	2.2005	2.7526	1.0996	3.4853	4.1553	2.5150	4.3798	3.3518	4.4733	4.8914	2.3293	2.9437	2.5553	3.7620	1.7720		4.3263	3.7620
H21	3.3098	2.1806	3.4164	2.2006	3.9677	2.7865	3.4862	1.0995	4.2027	2.4940	3.5584	4.4733	2.9079	2.3293	4.9306	4.3798	3.7718	2.5553	3.7718	4.3263		1.7720
H22	3.2669	2.1783	3.9758	2.2005	3.3055	3.4853	2.7526	1.0996	4.1553	2.5150	4.4733	4.8914	2.3293	2.9437	4.3798	3.3518	4.3263	3.7620	2.5553	3.7620	1.7720

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	109.680	C1	C3	H11	109.521
C1	C3	H12	109.338	C1	C4	C8	109.680
C1	C4	H13	109.521	C1	C4	H14	109.338
C1	C5	C7	109.680	C1	C5	H15	109.521
C1	C5	H17	72.860	C2	C6	C3	109.680
C2	C6	H17	109.521	C2	C6	H18	109.338
C2	C7	C5	109.680	C2	C7	H19	109.521
C2	C7	H20	109.338	C2	C8	C4	109.680
C2	C8	H21	109.521	C2	C8	H22	109.338
C3	C1	C4	109.226	C3	C1	C5	109.226
C3	C1	H9	109.715	C3	C6	H17	110.453
C3	C6	H18	110.442	C4	C1	C5	109.226
C4	C1	H9	109.715	C4	C8	H21	110.453
C4	C8	H22	110.442	C5	C1	H9	109.715
C5	C7	H19	110.453	C5	C7	H20	110.442
C6	C2	C7	109.226	C6	C2	C8	109.226
C6	C2	H10	109.715	C6	C3	H11	110.453
C6	C3	H12	110.442	C7	C2	C8	109.226
C7	C2	H10	109.715	C7	C5	H15	110.453
C7	C5	H16	110.442	C8	C2	H10	109.715
C8	C4	H13	110.453	C8	C4	H14	110.442
H11	C3	H12	107.368	H13	C4	H14	107.368
H15	C5	H16	107.368	H17	C6	H18	107.368
H19	C7	H20	107.368	H21	C8	H22	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.055
3	C	-0.147
4	C	-0.147
5	C	-0.147
6	C	-0.147
7	C	-0.147
8	C	-0.147
9	H	0.070
10	H	0.070
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071
18	H	0.071
19	H	0.071
20	H	0.071
21	H	0.071
22	H	0.071

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	-47.819	0.000	0.000
y	0.000	-47.819	0.000
z	0.000	0.000	-47.957

Traceless
	x	y	z
x	0.069	0.000	0.000
y	0.000	0.069	0.000
z	0.000	0.000	-0.138

Polar
3z²-r²	-0.277
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	6.053	0.000	0.000
y	0.000	6.053	0.000
z	0.000	0.000	6.182

<r²> (average value of r²) Å²

<r²>	233.505
(<r²>)^1/2	15.281

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

using model chemistry: PBE1PBE/STO-3G

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/STO-3G

States and conformations

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