CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-311.232631
Energy at 298.15K	-311.250113
HF Energy	-311.232631
Nuclear repulsion energy	412.027639

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2979	0.00
2	A₁	3097	2972	0.00
3	A₁	3069	2946	0.00
4	A₁	1574	1511	0.00
5	A₁	1377	1322	0.00
6	A₁	1306	1254	0.00
7	A₁	1059	1016	0.00
8	A₁	955	917	0.00
9	A₁	807	775	0.00
10	A₁	640	614	0.00
11	A₁	76	73	0.00
12	A₂	3122	2997	2.47
13	A₂	3091	2967	116.15
14	A₂	3059	2936	28.18
15	A₂	1547	1485	7.13
16	A₂	1407	1351	1.64
17	A₂	1198	1150	0.00
18	A₂	1013	972	1.68
19	A₂	821	788	1.22
20	A₂	803	771	0.76
21	E	3129	3003	62.39
21	E	3129	3003	62.39
22	E	3103	2978	3.71
22	E	3103	2978	3.71
23	E	3075	2951	61.87
23	E	3075	2951	61.87
24	E	3062	2939	0.96
24	E	3062	2939	0.96
25	E	1550	1488	15.44
25	E	1550	1488	15.44
26	E	1535	1473	0.01
26	E	1535	1473	0.01
27	E	1421	1364	1.10
27	E	1421	1364	1.10
28	E	1390	1334	0.01
28	E	1390	1334	0.01
29	E	1375	1320	0.11
29	E	1375	1320	0.11
30	E	1334	1280	6.34
30	E	1334	1280	6.34
31	E	1293	1241	0.08
31	E	1293	1241	0.08
32	E	1204	1155	0.30
32	E	1204	1155	0.30
33	E	1146	1100	0.13
33	E	1146	1100	0.13
34	E	1098	1054	0.00
34	E	1098	1054	0.00
35	E	998	958	0.01
35	E	998	958	0.01
36	E	891	855	3.03
36	E	891	855	3.03
37	E	849	815	1.98
37	E	849	815	1.98
38	E	518	497	0.02
38	E	518	497	0.02
39	E	381	366	0.00
39	E	381	366	0.00
40	E	285	274	0.01
40	E	285	274	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46198.9 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 44341.7 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/3-21G*

A	B	C
0.08129	0.07829	0.07829

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.058	1.447	0.777
C4	1.282	-0.673	0.777
C5	-1.224	-0.773	0.777
C6	0.058	1.447	-0.777
C7	-1.282	-0.673	-0.777
C8	1.224	-0.773	-0.777
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.758	2.030	1.222
H12	-1.004	1.906	1.092
H13	1.379	-1.671	1.222
H14	2.152	-0.083	1.092
H15	-2.137	-0.359	1.222
H16	-1.148	-1.822	1.092
H17	-0.758	2.030	-1.222
H18	1.004	1.906	-1.092
H19	-1.379	-1.671	-1.222
H20	-2.152	-0.083	-1.092
H21	2.137	-0.359	-1.222
H22	1.148	-1.822	-1.092

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		2.5954	1.5387	1.5387	1.5387	2.5296	2.5296	2.5296	1.0978	3.6932	2.1683	2.1637	2.1683	2.1637	2.1683	2.1637	3.3235	3.2174	3.3235	3.2174	3.3235	3.2174
C2	2.5954		2.5296	2.5296	2.5296	1.5387	1.5387	1.5387	3.6932	1.0978	3.3235	3.2174	3.3235	3.2174	3.3235	3.2174	2.1683	2.1637	2.1683	2.1637	2.1683	2.1637
C3	1.5387	2.5296		2.5077	2.5077	1.5574	2.8990	2.9973	2.1719	3.4868	1.0974	1.0980	3.4620	2.7065	2.7895	3.4604	2.1967	2.1979	3.9323	3.1970	3.4744	3.9539
C4	1.5387	2.5296	2.5077		2.5077	2.8990	2.9973	1.5574	2.1719	3.4868	2.7895	3.4604	1.0974	1.0980	3.4620	2.7065	3.9323	3.1970	3.4744	3.9539	2.1967	2.1979
C5	1.5387	2.5296	2.5077	2.5077		2.9973	1.5574	2.8990	2.1719	3.4868	3.4620	2.7065	2.7895	3.4604	1.0974	1.0980	3.4744	3.9539	2.1967	2.1979	3.9323	3.1970
C6	2.5296	1.5387	1.5574	2.8990	2.9973		2.5077	2.5077	3.4868	2.1719	2.1967	2.1979	3.9323	3.1970	3.4744	3.9539	1.0974	1.0980	3.4620	2.7065	2.7895	3.4604
C7	2.5296	1.5387	2.8990	2.9973	1.5574	2.5077		2.5077	3.4868	2.1719	3.9323	3.1970	3.4744	3.9539	2.1967	2.1979	2.7895	3.4604	1.0974	1.0980	3.4620	2.7065
C8	2.5296	1.5387	2.9973	1.5574	2.8990	2.5077	2.5077		3.4868	2.1719	3.4744	3.9539	2.1967	2.1979	3.9323	3.1970	3.4620	2.7065	2.7895	3.4604	1.0974	1.0980
H9	1.0978	3.6932	2.1719	2.1719	2.1719	3.4868	3.4868	3.4868		4.7909	2.4642	2.5174	2.4642	2.5174	2.4642	2.5174	4.2170	4.0993	4.2170	4.0993	4.2170	4.0993
H10	3.6932	1.0978	3.4868	3.4868	3.4868	2.1719	2.1719	2.1719	4.7909		4.2170	4.0993	4.2170	4.0993	4.2170	4.0993	2.4642	2.5174	2.4642	2.5174	2.4642	2.5174
H11	2.1683	3.3235	1.0974	2.7895	3.4620	2.1967	3.9323	3.4744	2.4642	4.2170		1.7710	3.7532	2.5353	3.7532	4.3001	2.8762	2.3309	4.9237	4.2771	3.6855	4.5110
H12	2.1637	3.2174	1.0980	3.4604	2.7065	2.1979	3.1970	3.9539	2.5174	4.0993	1.7710		4.3001	3.7307	2.5353	3.7307	2.3309	2.9671	4.2771	3.1699	4.5110	4.8272
H13	2.1683	3.3235	3.4620	1.0974	2.7895	3.9323	3.4744	2.1967	2.4642	4.2170	3.7532	4.3001		1.7710	3.7532	2.5353	4.9237	4.2771	3.6855	4.5110	2.8762	2.3309
H14	2.1637	3.2174	2.7065	1.0980	3.4604	3.1970	3.9539	2.1979	2.5174	4.0993	2.5353	3.7307	1.7710		4.3001	3.7307	4.2771	3.1699	4.5110	4.8272	2.3309	2.9671
H15	2.1683	3.3235	2.7895	3.4620	1.0974	3.4744	2.1967	3.9323	2.4642	4.2170	3.7532	2.5353	3.7532	4.3001		1.7710	3.6855	4.5110	2.8762	2.3309	4.9237	4.2771
H16	2.1637	3.2174	3.4604	2.7065	1.0980	3.9539	2.1979	3.1970	2.5174	4.0993	4.3001	3.7307	2.5353	3.7307	1.7710		4.5110	4.8272	2.3309	2.9671	4.2771	3.1699
H17	3.3235	2.1683	2.1967	3.9323	3.4744	1.0974	2.7895	3.4620	4.2170	2.4642	2.8762	2.3309	4.9237	4.2771	3.6855	4.5110		1.7710	3.7532	2.5353	3.7532	4.3001
H18	3.2174	2.1637	2.1979	3.1970	3.9539	1.0980	3.4604	2.7065	4.0993	2.5174	2.3309	2.9671	4.2771	3.1699	4.5110	4.8272	1.7710		4.3001	3.7307	2.5353	3.7307
H19	3.3235	2.1683	3.9323	3.4744	2.1967	3.4620	1.0974	2.7895	4.2170	2.4642	4.9237	4.2771	3.6855	4.5110	2.8762	2.3309	3.7532	4.3001		1.7710	3.7532	2.5353
H20	3.2174	2.1637	3.1970	3.9539	2.1979	2.7065	1.0980	3.4604	4.0993	2.5174	4.2771	3.1699	4.5110	4.8272	2.3309	2.9671	2.5353	3.7307	1.7710		4.3001	3.7307
H21	3.3235	2.1683	3.4744	2.1967	3.9323	2.7895	3.4620	1.0974	4.2170	2.4642	3.6855	4.5110	2.8762	2.3309	4.9237	4.2771	3.7532	2.5353	3.7532	4.3001		1.7710
H22	3.2174	2.1637	3.9539	2.1979	3.1970	3.4604	2.7065	1.0980	4.0993	2.5174	4.5110	4.8272	2.3309	2.9671	4.2771	3.1699	4.3001	3.7307	2.5353	3.7307	1.7710

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	109.570	C1	C3	H11	109.534
C1	C3	H12	109.146	C1	C4	C8	109.570
C1	C4	H13	109.534	C1	C4	H14	109.146
C1	C5	C7	109.570	C1	C5	H15	109.534
C1	C5	H17	71.495	C2	C6	C3	109.570
C2	C6	H17	109.534	C2	C6	H18	109.146
C2	C7	C5	109.570	C2	C7	H19	109.534
C2	C7	H20	109.146	C2	C8	C4	109.570
C2	C8	H21	109.534	C2	C8	H22	109.146
C3	C1	C4	109.144	C3	C1	C5	109.144
C3	C1	H9	109.796	C3	C6	H17	110.475
C3	C6	H18	110.534	C4	C1	C5	109.144
C4	C1	H9	109.796	C4	C8	H21	110.475
C4	C8	H22	110.534	C5	C1	H9	109.796
C5	C7	H19	110.475	C5	C7	H20	110.534
C6	C2	C7	109.144	C6	C2	C8	109.144
C6	C2	H10	109.796	C6	C3	H11	110.475
C6	C3	H12	110.534	C7	C2	C8	109.144
C7	C2	H10	109.796	C7	C5	H15	110.475
C7	C5	H16	110.534	C8	C2	H10	109.796
C8	C4	H13	110.475	C8	C4	H14	110.534
H11	C3	H12	107.545	H13	C4	H14	107.545
H15	C5	H16	107.545	H17	C6	H18	107.545
H19	C7	H20	107.545	H21	C8	H22	107.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.308
3	C	-0.395
4	C	-0.395
5	C	-0.395
6	C	-0.395
7	C	-0.395
8	C	-0.395
9	H	0.215
10	H	0.215
11	H	0.213
12	H	0.212
13	H	0.213
14	H	0.212
15	H	0.213
16	H	0.212
17	H	0.213
18	H	0.212
19	H	0.213
20	H	0.212
21	H	0.213
22	H	0.212

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	-51.294	0.000	0.000
y	0.000	-51.294	0.000
z	0.000	0.000	-51.324

Traceless
	x	y	z
x	0.015	0.000	0.000
y	0.000	0.015	0.000
z	0.000	0.000	-0.029

Polar
3z²-r²	-0.059
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	10.798	0.000	-0.000
y	0.000	10.798	0.000
z	-0.000	0.000	10.817

<r²> (average value of r²) Å²

<r²>	233.031
(<r²>)^1/2	15.265

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

using model chemistry: PBE1PBE/3-21G*

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/3-21G*

States and conformations

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