CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-312.906999
Energy at 298.15K	-312.924043
HF Energy	-312.906999
Nuclear repulsion energy	410.751058

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2958	0.00
2	A₁	2982	2951	0.00
3	A₁	2962	2931	0.00
4	A₁	1488	1473	0.00
5	A₁	1318	1305	0.00
6	A₁	1232	1219	0.00
7	A₁	1019	1008	0.00
8	A₁	898	888	0.00
9	A₁	783	775	0.00
10	A₁	621	614	0.00
11	A₁	38	37	0.00
12	A₂	3006	2975	2.14
13	A₂	2980	2949	185.63
14	A₂	2952	2921	36.73
15	A₂	1460	1445	4.45
16	A₂	1331	1318	0.06
17	A₂	1115	1103	0.00
18	A₂	965	955	1.48
19	A₂	789	781	0.97
20	A₂	771	763	0.08
21	E	3012	2981	109.69
21	E	3012	2981	109.70
22	E	2986	2955	3.87
22	E	2986	2955	3.87
23	E	2967	2936	95.44
23	E	2967	2936	95.43
24	E	2955	2924	0.61
24	E	2955	2924	0.61
25	E	1465	1449	11.42
25	E	1465	1449	11.42
26	E	1445	1430	0.01
26	E	1445	1430	0.01
27	E	1345	1331	0.10
27	E	1345	1331	0.10
28	E	1315	1302	0.02
28	E	1315	1302	0.02
29	E	1294	1281	0.01
29	E	1294	1281	0.01
30	E	1266	1253	3.89
30	E	1266	1253	3.89
31	E	1224	1211	0.04
31	E	1224	1211	0.04
32	E	1130	1118	0.17
32	E	1130	1118	0.17
33	E	1085	1074	0.03
33	E	1085	1074	0.03
34	E	1050	1039	0.04
34	E	1050	1039	0.04
35	E	947	937	0.00
35	E	947	937	0.00
36	E	864	855	1.99
36	E	864	855	1.99
37	E	809	800	1.11
37	E	809	800	1.11
38	E	491	486	0.01
38	E	491	486	0.01
39	E	363	360	0.05
39	E	363	360	0.05
40	E	267	264	0.00
40	E	267	264	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44127.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 43668.2 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 PBEPBEultrafine/6-311G*

A	B	C
0.08079	0.07781	0.07781

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.033	1.451	0.778
C4	1.273	-0.697	0.778
C5	-1.240	-0.754	0.778
C6	0.033	1.451	-0.778
C7	-1.273	-0.697	-0.778
C8	1.240	-0.754	-0.778
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.810	2.019	1.207
H12	-0.953	1.947	1.132
H13	1.344	-1.711	1.207
H14	2.163	-0.149	1.132
H15	-2.154	-0.309	1.207
H16	-1.210	-1.799	1.132
H17	-0.810	2.019	-1.207
H18	0.953	1.947	-1.132
H19	-1.344	-1.711	-1.207
H20	-2.163	-0.149	-1.132
H21	2.154	-0.309	-1.207
H22	1.210	-1.799	-1.132

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		2.5985	1.5419	1.5419	1.5419	2.5341	2.5341	2.5341	1.1038	3.7023	2.1776	2.1741	2.1776	2.1741	2.1776	2.1741	3.3189	3.2576	3.3189	3.2576	3.3189	3.2576
C2	2.5985		2.5341	2.5341	2.5341	1.5419	1.5419	1.5419	3.7023	1.1038	3.3189	3.2576	3.3189	3.2576	3.3189	3.2576	2.1776	2.1741	2.1776	2.1741	2.1776	2.1741
C3	1.5419	2.5341		2.5135	2.5135	1.5579	2.9279	2.9839	2.1785	3.4967	1.1032	1.1035	3.4750	2.7393	2.7887	3.4741	2.2064	2.2065	3.9568	3.2779	3.4378	3.9691
C4	1.5419	2.5341	2.5135		2.5135	2.9279	2.9839	1.5579	2.1785	3.4967	2.7887	3.4741	1.1032	1.1035	3.4750	2.7393	3.9568	3.2779	3.4378	3.9691	2.2064	2.2065
C5	1.5419	2.5341	2.5135	2.5135		2.9839	1.5579	2.9279	2.1785	3.4967	3.4750	2.7393	2.7887	3.4741	1.1032	1.1035	3.4378	3.9691	2.2064	2.2065	3.9568	3.2779
C6	2.5341	1.5419	1.5579	2.9279	2.9839		2.5135	2.5135	3.4967	2.1785	2.2064	2.2065	3.9568	3.2779	3.4378	3.9691	1.1032	1.1035	3.4750	2.7393	2.7887	3.4741
C7	2.5341	1.5419	2.9279	2.9839	1.5579	2.5135		2.5135	3.4967	2.1785	3.9568	3.2779	3.4378	3.9691	2.2064	2.2065	2.7887	3.4741	1.1032	1.1035	3.4750	2.7393
C8	2.5341	1.5419	2.9839	1.5579	2.9279	2.5135	2.5135		3.4967	2.1785	3.4378	3.9691	2.2064	2.2065	3.9568	3.2779	3.4750	2.7393	2.7887	3.4741	1.1032	1.1035
H9	1.1038	3.7023	2.1785	2.1785	2.1785	3.4967	3.4967	3.4967		4.8061	2.4827	2.5127	2.4827	2.5127	2.4827	2.5127	4.2151	4.1472	4.2151	4.1472	4.2151	4.1472
H10	3.7023	1.1038	3.4967	3.4967	3.4967	2.1785	2.1785	2.1785	4.8061		4.2151	4.1472	4.2151	4.1472	4.2151	4.1472	2.4827	2.5127	2.4827	2.5127	2.4827	2.5127
H11	2.1776	3.3189	1.1032	2.7887	3.4750	2.2064	3.9568	3.4378	2.4827	4.2151		1.7652	3.7683	2.5567	3.7683	4.3199	2.9069	2.3451	4.9377	4.3598	3.6132	4.4957
H12	2.1741	3.2576	1.1035	3.4741	2.7393	2.2065	3.2779	3.9691	2.5127	4.1472	1.7652		4.3199	3.7546	2.5567	3.7546	2.3451	2.9597	4.3598	3.3146	4.4957	4.8824
H13	2.1776	3.3189	3.4750	1.1032	2.7887	3.9568	3.4378	2.2064	2.4827	4.2151	3.7683	4.3199		1.7652	3.7683	2.5567	4.9377	4.3598	3.6132	4.4957	2.9069	2.3451
H14	2.1741	3.2576	2.7393	1.1035	3.4741	3.2779	3.9691	2.2065	2.5127	4.1472	2.5567	3.7546	1.7652		4.3199	3.7546	4.3598	3.3146	4.4957	4.8824	2.3451	2.9597
H15	2.1776	3.3189	2.7887	3.4750	1.1032	3.4378	2.2064	3.9568	2.4827	4.2151	3.7683	2.5567	3.7683	4.3199		1.7652	3.6132	4.4957	2.9069	2.3451	4.9377	4.3598
H16	2.1741	3.2576	3.4741	2.7393	1.1035	3.9691	2.2065	3.2779	2.5127	4.1472	4.3199	3.7546	2.5567	3.7546	1.7652		4.4957	4.8824	2.3451	2.9597	4.3598	3.3146
H17	3.3189	2.1776	2.2064	3.9568	3.4378	1.1032	2.7887	3.4750	4.2151	2.4827	2.9069	2.3451	4.9377	4.3598	3.6132	4.4957		1.7652	3.7683	2.5567	3.7683	4.3199
H18	3.2576	2.1741	2.2065	3.2779	3.9691	1.1035	3.4741	2.7393	4.1472	2.5127	2.3451	2.9597	4.3598	3.3146	4.4957	4.8824	1.7652		4.3199	3.7546	2.5567	3.7546
H19	3.3189	2.1776	3.9568	3.4378	2.2064	3.4750	1.1032	2.7887	4.2151	2.4827	4.9377	4.3598	3.6132	4.4957	2.9069	2.3451	3.7683	4.3199		1.7652	3.7683	2.5567
H20	3.2576	2.1741	3.2779	3.9691	2.2065	2.7393	1.1035	3.4741	4.1472	2.5127	4.3598	3.3146	4.4957	4.8824	2.3451	2.9597	2.5567	3.7546	1.7652		4.3199	3.7546
H21	3.3189	2.1776	3.4378	2.2064	3.9568	2.7887	3.4750	1.1032	4.2151	2.4827	3.6132	4.4957	2.9069	2.3451	4.9377	4.3598	3.7683	2.5567	3.7683	4.3199		1.7652
H22	3.2576	2.1741	3.9691	2.2065	3.2779	3.4741	2.7393	1.1035	4.1472	2.5127	4.4957	4.8824	2.3451	2.9597	4.3598	3.3146	4.3199	3.7546	2.5567	3.7546	1.7652

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	109.676	C1	C3	H11	109.715
C1	C3	H12	109.425	C1	C4	C8	109.676
C1	C4	H13	109.715	C1	C4	H14	109.425
C1	C5	C7	109.676	C1	C5	H15	109.715
C1	C5	H17	72.543	C2	C6	C3	109.676
C2	C6	H17	109.715	C2	C6	H18	109.425
C2	C7	C5	109.676	C2	C7	H19	109.715
C2	C7	H20	109.425	C2	C8	C4	109.676
C2	C8	H21	109.715	C2	C8	H22	109.425
C3	C1	C4	109.192	C3	C1	C5	109.192
C3	C1	H9	109.749	C3	C6	H17	110.864
C3	C6	H18	110.848	C4	C1	C5	109.192
C4	C1	H9	109.749	C4	C8	H21	110.864
C4	C8	H22	110.848	C5	C1	H9	109.749
C5	C7	H19	110.864	C5	C7	H20	110.848
C6	C2	C7	109.192	C6	C2	C8	109.192
C6	C2	H10	109.749	C6	C3	H11	110.864
C6	C3	H12	110.848	C7	C2	C8	109.192
C7	C2	H10	109.749	C7	C5	H15	110.864
C7	C5	H16	110.848	C8	C2	H10	109.749
C8	C4	H13	110.864	C8	C4	H14	110.848
H11	C3	H12	106.250	H13	C4	H14	106.250
H15	C5	H16	106.250	H17	C6	H18	106.250
H19	C7	H20	106.250	H21	C8	H22	106.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	-0.258
3	C	-0.403
4	C	-0.403
5	C	-0.403
6	C	-0.403
7	C	-0.403
8	C	-0.403
9	H	0.195
10	H	0.195
11	H	0.213
12	H	0.211
13	H	0.213
14	H	0.211
15	H	0.213
16	H	0.211
17	H	0.213
18	H	0.211
19	H	0.213
20	H	0.211
21	H	0.213
22	H	0.211

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	-52.306	0.000	0.000
y	0.000	-52.306	0.000
z	0.000	0.000	-52.451

Traceless
	x	y	z
x	0.073	0.000	0.000
y	0.000	0.073	0.000
z	0.000	0.000	-0.145

Polar
3z²-r²	-0.291
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	12.655	0.000	0.000
y	0.000	12.655	0.000
z	0.000	0.000	12.643

<r²> (average value of r²) Å²

<r²>	235.154
(<r²>)^1/2	15.335

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

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

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