CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-309.281711
Energy at 298.15K	-309.298866
HF Energy	-309.281711
Nuclear repulsion energy	409.366887

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3089	0.00
2	A₁	3430	3029	0.00
3	A₁	3394	2997	0.00
4	A₁	1708	1508	0.00
5	A₁	1526	1347	0.00
6	A₁	1389	1227	0.00
7	A₁	1159	1023	0.00
8	A₁	1029	909	0.00
9	A₁	869	767	0.00
10	A₁	683	603	0.00
11	A₁	74	65	0.00
12	A₂	3506	3096	0.01
13	A₂	3427	3026	11.03
14	A₂	3389	2993	9.70
15	A₂	1689	1492	0.39
16	A₂	1535	1355	1.69
17	A₂	1256	1109	0.00
18	A₂	1052	929	0.18
19	A₂	889	785	1.44
20	A₂	863	762	0.06
21	E	3509	3099	6.36
21	E	3509	3099	6.36
22	E	3500	3090	0.01
22	E	3500	3090	0.01
23	E	3395	2998	8.36
23	E	3395	2998	8.36
24	E	3389	2993	0.03
24	E	3389	2993	0.03
25	E	1697	1499	2.14
25	E	1697	1499	2.14
26	E	1681	1485	0.00
26	E	1681	1485	0.00
27	E	1535	1356	3.87
27	E	1535	1356	3.87
28	E	1520	1342	0.05
28	E	1520	1342	0.05
29	E	1474	1301	0.01
29	E	1474	1301	0.01
30	E	1459	1288	2.97
30	E	1459	1288	2.97
31	E	1381	1220	0.04
31	E	1381	1220	0.04
32	E	1272	1123	0.40
32	E	1272	1123	0.40
33	E	1220	1078	0.01
33	E	1220	1078	0.01
34	E	1211	1069	0.14
34	E	1211	1069	0.14
35	E	1072	947	0.00
35	E	1072	947	0.00
36	E	987	872	1.78
36	E	987	872	1.78
37	E	901	795	3.19
37	E	901	795	3.19
38	E	550	486	0.01
38	E	550	486	0.01
39	E	386	341	0.07
39	E	386	341	0.07
40	E	282	249	0.00
40	E	282	249	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50600.6 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 44685.4 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 HSEh1PBE/STO-3G

A	B	C
0.07992	0.07726	0.07726

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.304
C2	0.000	0.000	-1.304
C3	-0.023	1.461	0.780
C4	1.277	-0.710	0.780
C5	-1.254	-0.750	0.780
C6	0.023	1.461	-0.780
C7	-1.277	-0.710	-0.780
C8	1.254	-0.750	-0.780
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.836	2.012	1.190
H12	-0.935	1.961	1.138
H13	1.324	-1.730	1.190
H14	2.166	-0.171	1.138
H15	-2.160	-0.282	1.190
H16	-1.231	-1.790	1.138
H17	-0.836	2.012	-1.190
H18	0.935	1.961	-1.138
H19	-1.324	-1.730	-1.190
H20	-2.166	-0.171	-1.138
H21	2.160	-0.282	-1.190
H22	1.231	-1.790	-1.138

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		2.6082	1.5521	1.5521	1.5521	2.5454	2.5454	2.5454	1.1024	3.7106	2.1816	2.1792	2.1816	2.1792	2.1816	2.1792	3.3116	3.2685	3.3116	3.2685	3.3116	3.2685
C2	2.6082		2.5454	2.5454	2.5454	1.5521	1.5521	1.5521	3.7106	1.1024	3.3116	3.2685	3.3116	3.2685	3.3116	3.2685	2.1816	2.1792	2.1816	2.1792	2.1816	2.1792
C3	1.5521	2.5454		2.5305	2.5305	1.5612	2.9532	2.9924	2.1861	3.5057	1.0998	1.0999	3.4877	2.7537	2.7879	3.4868	2.2015	2.2014	3.9694	3.3067	3.4183	3.9776
C4	1.5521	2.5454	2.5305		2.5305	2.9532	2.9924	1.5612	2.1861	3.5057	2.7879	3.4868	1.0998	1.0999	3.4877	2.7537	3.9694	3.3067	3.4183	3.9776	2.2015	2.2014
C5	1.5521	2.5454	2.5305	2.5305		2.9924	1.5612	2.9532	2.1861	3.5057	3.4877	2.7537	2.7879	3.4868	1.0998	1.0999	3.4183	3.9776	2.2015	2.2014	3.9694	3.3067
C6	2.5454	1.5521	1.5612	2.9532	2.9924		2.5305	2.5305	3.5057	2.1861	2.2015	2.2014	3.9694	3.3067	3.4183	3.9776	1.0998	1.0999	3.4877	2.7537	2.7879	3.4868
C7	2.5454	1.5521	2.9532	2.9924	1.5612	2.5305		2.5305	3.5057	2.1861	3.9694	3.3067	3.4183	3.9776	2.2015	2.2014	2.7879	3.4868	1.0998	1.0999	3.4877	2.7537
C8	2.5454	1.5521	2.9924	1.5612	2.9532	2.5305	2.5305		3.5057	2.1861	3.4183	3.9776	2.2015	2.2014	3.9694	3.3067	3.4877	2.7537	2.7879	3.4868	1.0998	1.0999
H9	1.1024	3.7106	2.1861	2.1861	2.1861	3.5057	3.5057	3.5057		4.8130	2.4952	2.5162	2.4952	2.5162	2.4952	2.5162	4.2049	4.1571	4.2049	4.1571	4.2049	4.1571
H10	3.7106	1.1024	3.5057	3.5057	3.5057	2.1861	2.1861	2.1861	4.8130		4.2049	4.1571	4.2049	4.1571	4.2049	4.1571	2.4952	2.5162	2.4952	2.5162	2.4952	2.5162
H11	2.1816	3.3116	1.0998	2.7879	3.4877	2.2015	3.9694	3.4183	2.4952	4.2049		1.7725	3.7734	2.5566	3.7734	4.3281	2.9088	2.3302	4.9327	4.3813	3.5605	4.4754
H12	2.1792	3.2685	1.0999	3.4868	2.7537	2.2014	3.3067	3.9776	2.5162	4.1571	1.7725		4.3281	3.7635	2.5566	3.7635	2.3302	2.9448	4.3813	3.3526	4.4754	4.8933
H13	2.1816	3.3116	3.4877	1.0998	2.7879	3.9694	3.4183	2.2015	2.4952	4.2049	3.7734	4.3281		1.7725	3.7734	2.5566	4.9327	4.3813	3.5605	4.4754	2.9088	2.3302
H14	2.1792	3.2685	2.7537	1.0999	3.4868	3.3067	3.9776	2.2014	2.5162	4.1571	2.5566	3.7635	1.7725		4.3281	3.7635	4.3813	3.3526	4.4754	4.8933	2.3302	2.9448
H15	2.1816	3.3116	2.7879	3.4877	1.0998	3.4183	2.2015	3.9694	2.4952	4.2049	3.7734	2.5566	3.7734	4.3281		1.7725	3.5605	4.4754	2.9088	2.3302	4.9327	4.3813
H16	2.1792	3.2685	3.4868	2.7537	1.0999	3.9776	2.2014	3.3067	2.5162	4.1571	4.3281	3.7635	2.5566	3.7635	1.7725		4.4754	4.8933	2.3302	2.9448	4.3813	3.3526
H17	3.3116	2.1816	2.2015	3.9694	3.4183	1.0998	2.7879	3.4877	4.2049	2.4952	2.9088	2.3302	4.9327	4.3813	3.5605	4.4754		1.7725	3.7734	2.5566	3.7734	4.3281
H18	3.2685	2.1792	2.2014	3.3067	3.9776	1.0999	3.4868	2.7537	4.1571	2.5162	2.3302	2.9448	4.3813	3.3526	4.4754	4.8933	1.7725		4.3281	3.7635	2.5566	3.7635
H19	3.3116	2.1816	3.9694	3.4183	2.2015	3.4877	1.0998	2.7879	4.2049	2.4952	4.9327	4.3813	3.5605	4.4754	2.9088	2.3302	3.7734	4.3281		1.7725	3.7734	2.5566
H20	3.2685	2.1792	3.3067	3.9776	2.2014	2.7537	1.0999	3.4868	4.1571	2.5162	4.3813	3.3526	4.4754	4.8933	2.3302	2.9448	2.5566	3.7635	1.7725		4.3281	3.7635
H21	3.3116	2.1816	3.4183	2.2015	3.9694	2.7879	3.4877	1.0998	4.2049	2.4952	3.5605	4.4754	2.9088	2.3302	4.9327	4.3813	3.7734	2.5566	3.7734	4.3281		1.7725
H22	3.2685	2.1792	3.9776	2.2014	3.3067	3.4868	2.7537	1.0999	4.1571	2.5162	4.4754	4.8933	2.3302	2.9448	4.3813	3.3526	4.3281	3.7635	2.5566	3.7635	1.7725

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	109.689	C1	C3	H11	109.520
C1	C3	H12	109.334	C1	C4	C8	109.689
C1	C4	H13	109.520	C1	C4	H14	109.334
C1	C5	C7	109.689	C1	C5	H15	109.520
C1	C5	H17	72.859	C2	C6	C3	109.689
C2	C6	H17	109.520	C2	C6	H18	109.334
C2	C7	C5	109.689	C2	C7	H19	109.520
C2	C7	H20	109.334	C2	C8	C4	109.689
C2	C8	H21	109.520	C2	C8	H22	109.334
C3	C1	C4	109.217	C3	C1	C5	109.217
C3	C1	H9	109.725	C3	C6	H17	110.447
C3	C6	H18	110.434	C4	C1	C5	109.217
C4	C1	H9	109.725	C4	C8	H21	110.447
C4	C8	H22	110.434	C5	C1	H9	109.725
C5	C7	H19	110.447	C5	C7	H20	110.434
C6	C2	C7	109.217	C6	C2	C8	109.217
C6	C2	H10	109.725	C6	C3	H11	110.447
C6	C3	H12	110.434	C7	C2	C8	109.217
C7	C2	H10	109.725	C7	C5	H15	110.447
C7	C5	H16	110.434	C8	C2	H10	109.725
C8	C4	H13	110.447	C8	C4	H14	110.434
H11	C3	H12	107.378	H13	C4	H14	107.378
H15	C5	H16	107.378	H17	C6	H18	107.378
H19	C7	H20	107.378	H21	C8	H22	107.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.054
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	H	0.069
10	H	0.069
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.070
22	H	0.070

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	-47.849	0.000	0.000
y	0.000	-47.849	0.000
z	0.000	0.000	-47.986

Traceless
	x	y	z
x	0.069	0.000	0.000
y	0.000	0.069	0.000
z	0.000	0.000	-0.137

Polar
3z²-r²	-0.274
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	6.077	0.000	0.000
y	0.000	6.077	0.000
z	0.000	0.000	6.207

<r²> (average value of r²) Å²

<r²>	233.732
(<r²>)^1/2	15.288

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

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