CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-312.860360
Energy at 298.15K	-312.877886
HF Energy	-312.860360
Nuclear repulsion energy	412.012557

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2963	0.00
2	A₁	3091	2957	0.00
3	A₁	3061	2928	0.00
4	A₁	1569	1501	0.00
5	A₁	1387	1326	0.00
6	A₁	1293	1237	0.00
7	A₁	1074	1028	0.00
8	A₁	958	917	0.00
9	A₁	816	781	0.00
10	A₁	655	627	0.00
11	A₁	71	68	0.00
12	A₂	3115	2980	2.37
13	A₂	3085	2951	166.76
14	A₂	3050	2918	38.98
15	A₂	1545	1478	4.72
16	A₂	1410	1348	0.03
17	A₂	1171	1120	0.00
18	A₂	1019	975	1.12
19	A₂	826	790	0.54
20	A₂	816	781	0.55
21	E	3123	2987	93.05
21	E	3123	2987	93.09
22	E	3097	2962	3.19
22	E	3097	2962	3.19
23	E	3067	2933	86.86
23	E	3067	2933	86.85
24	E	3053	2920	0.93
24	E	3053	2920	0.93
25	E	1546	1479	12.95
25	E	1546	1479	12.95
26	E	1531	1464	0.03
26	E	1531	1464	0.03
27	E	1422	1361	0.24
27	E	1422	1361	0.24
28	E	1388	1328	0.00
28	E	1388	1328	0.00
29	E	1374	1314	0.04
29	E	1374	1314	0.04
30	E	1328	1270	4.75
30	E	1328	1270	4.75
31	E	1288	1232	0.07
31	E	1288	1232	0.07
32	E	1201	1149	0.23
32	E	1201	1149	0.23
33	E	1153	1103	0.04
33	E	1153	1103	0.04
34	E	1105	1057	0.03
34	E	1105	1057	0.03
35	E	1001	957	0.01
35	E	1001	957	0.01
36	E	905	865	2.61
36	E	905	865	2.61
37	E	856	818	1.33
37	E	856	818	1.33
38	E	522	499	0.01
38	E	522	499	0.01
39	E	384	368	0.02
39	E	384	368	0.02
40	E	288	275	0.00
40	E	288	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46183.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 44179.1 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/6-31G

A	B	C
0.08116	0.07829	0.07829

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.040	1.448	0.775
C4	1.274	-0.689	0.775
C5	-1.234	-0.759	0.775
C6	0.040	1.448	-0.775
C7	-1.274	-0.689	-0.775
C8	1.234	-0.759	-0.775
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.790	2.019	1.209
H12	-0.966	1.930	1.117
H13	1.354	-1.694	1.209
H14	2.155	-0.129	1.117
H15	-2.144	-0.325	1.209
H16	-1.189	-1.801	1.117
H17	-0.790	2.019	-1.209
H18	0.966	1.930	-1.117
H19	-1.354	-1.694	-1.209
H20	-2.155	-0.129	-1.117
H21	2.144	-0.325	-1.209
H22	1.189	-1.801	-1.117

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		2.5902	1.5390	1.5390	1.5390	2.5270	2.5270	2.5270	1.0974	3.6876	2.1703	2.1658	2.1703	2.1658	2.1703	2.1658	3.3124	3.2366	3.3124	3.2366	3.3124	3.2366
C2	2.5902		2.5270	2.5270	2.5270	1.5390	1.5390	1.5390	3.6876	1.0974	3.3124	3.2366	3.3124	3.2366	3.3124	3.2366	2.1703	2.1658	2.1703	2.1658	2.1703	2.1658
C3	1.5390	2.5270		2.5091	2.5091	1.5530	2.9147	2.9833	2.1710	3.4834	1.0973	1.0978	3.4648	2.7242	2.7854	3.4634	2.1968	2.1966	3.9415	3.2461	3.4429	3.9562
C4	1.5390	2.5270	2.5091		2.5091	2.9147	2.9833	1.5530	2.1710	3.4834	2.7854	3.4634	1.0973	1.0978	3.4648	2.7242	3.9415	3.2461	3.4429	3.9562	2.1968	2.1966
C5	1.5390	2.5270	2.5091	2.5091		2.9833	1.5530	2.9147	2.1710	3.4834	3.4648	2.7242	2.7854	3.4634	1.0973	1.0978	3.4429	3.9562	2.1968	2.1966	3.9415	3.2461
C6	2.5270	1.5390	1.5530	2.9147	2.9833		2.5091	2.5091	3.4834	2.1710	2.1968	2.1966	3.9415	3.2461	3.4429	3.9562	1.0973	1.0978	3.4648	2.7242	2.7854	3.4634
C7	2.5270	1.5390	2.9147	2.9833	1.5530	2.5091		2.5091	3.4834	2.1710	3.9415	3.2461	3.4429	3.9562	2.1968	2.1966	2.7854	3.4634	1.0973	1.0978	3.4648	2.7242
C8	2.5270	1.5390	2.9833	1.5530	2.9147	2.5091	2.5091		3.4834	2.1710	3.4429	3.9562	2.1968	2.1966	3.9415	3.2461	3.4648	2.7242	2.7854	3.4634	1.0973	1.0978
H9	1.0974	3.6876	2.1710	2.1710	2.1710	3.4834	3.4834	3.4834		4.7849	2.4706	2.5073	2.4706	2.5073	2.4706	2.5073	4.2037	4.1199	4.2037	4.1199	4.2037	4.1199
H10	3.6876	1.0974	3.4834	3.4834	3.4834	2.1710	2.1710	2.1710	4.7849		4.2037	4.1199	4.2037	4.1199	4.2037	4.1199	2.4706	2.5073	2.4706	2.5073	2.4706	2.5073
H11	2.1703	3.3124	1.0973	2.7854	3.4648	2.1968	3.9415	3.4429	2.4706	4.2037		1.7605	3.7561	2.5467	3.7561	4.3041	2.8883	2.3338	4.9226	4.3238	3.6298	4.4907
H12	2.1658	3.2366	1.0978	3.4634	2.7242	2.1966	3.2461	3.9562	2.5073	4.1199	1.7605		4.3041	3.7386	2.5467	3.7386	2.3338	2.9526	4.3238	3.2624	4.4907	4.8536
H13	2.1703	3.3124	3.4648	1.0973	2.7854	3.9415	3.4429	2.1968	2.4706	4.2037	3.7561	4.3041		1.7605	3.7561	2.5467	4.9226	4.3238	3.6298	4.4907	2.8883	2.3338
H14	2.1658	3.2366	2.7242	1.0978	3.4634	3.2461	3.9562	2.1966	2.5073	4.1199	2.5467	3.7386	1.7605		4.3041	3.7386	4.3238	3.2624	4.4907	4.8536	2.3338	2.9526
H15	2.1703	3.3124	2.7854	3.4648	1.0973	3.4429	2.1968	3.9415	2.4706	4.2037	3.7561	2.5467	3.7561	4.3041		1.7605	3.6298	4.4907	2.8883	2.3338	4.9226	4.3238
H16	2.1658	3.2366	3.4634	2.7242	1.0978	3.9562	2.1966	3.2461	2.5073	4.1199	4.3041	3.7386	2.5467	3.7386	1.7605		4.4907	4.8536	2.3338	2.9526	4.3238	3.2624
H17	3.3124	2.1703	2.1968	3.9415	3.4429	1.0973	2.7854	3.4648	4.2037	2.4706	2.8883	2.3338	4.9226	4.3238	3.6298	4.4907		1.7605	3.7561	2.5467	3.7561	4.3041
H18	3.2366	2.1658	2.1966	3.2461	3.9562	1.0978	3.4634	2.7242	4.1199	2.5073	2.3338	2.9526	4.3238	3.2624	4.4907	4.8536	1.7605		4.3041	3.7386	2.5467	3.7386
H19	3.3124	2.1703	3.9415	3.4429	2.1968	3.4648	1.0973	2.7854	4.2037	2.4706	4.9226	4.3238	3.6298	4.4907	2.8883	2.3338	3.7561	4.3041		1.7605	3.7561	2.5467
H20	3.2366	2.1658	3.2461	3.9562	2.1966	2.7242	1.0978	3.4634	4.1199	2.5073	4.3238	3.2624	4.4907	4.8536	2.3338	2.9526	2.5467	3.7386	1.7605		4.3041	3.7386
H21	3.3124	2.1703	3.4429	2.1968	3.9415	2.7854	3.4648	1.0973	4.2037	2.4706	3.6298	4.4907	2.8883	2.3338	4.9226	4.3238	3.7561	2.5467	3.7561	4.3041		1.7605
H22	3.2366	2.1658	3.9562	2.1966	3.2461	3.4634	2.7242	1.0978	4.1199	2.5073	4.4907	4.8536	2.3338	2.9526	4.3238	3.2624	4.3041	3.7386	2.5467	3.7386	1.7605

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	109.622	C1	C3	H11	109.682
C1	C3	H12	109.302	C1	C4	C8	109.622
C1	C4	H13	109.682	C1	C4	H14	109.302
C1	C5	C7	109.622	C1	C5	H15	109.682
C1	C5	H17	72.138	C2	C6	C3	109.622
C2	C6	H17	109.682	C2	C6	H18	109.302
C2	C7	C5	109.622	C2	C7	H19	109.682
C2	C7	H20	109.302	C2	C8	C4	109.622
C2	C8	H21	109.682	C2	C8	H22	109.302
C3	C1	C4	109.208	C3	C1	C5	109.208
C3	C1	H9	109.733	C3	C6	H17	110.793
C3	C6	H18	110.747	C4	C1	C5	109.208
C4	C1	H9	109.733	C4	C8	H21	110.793
C4	C8	H22	110.747	C5	C1	H9	109.733
C5	C7	H19	110.793	C5	C7	H20	110.747
C6	C2	C7	109.208	C6	C2	C8	109.208
C6	C2	H10	109.733	C6	C3	H11	110.793
C6	C3	H12	110.747	C7	C2	C8	109.208
C7	C2	H10	109.733	C7	C5	H15	110.793
C7	C5	H16	110.747	C8	C2	H10	109.733
C8	C4	H13	110.793	C8	C4	H14	110.747
H11	C3	H12	106.643	H13	C4	H14	106.643
H15	C5	H16	106.643	H17	C6	H18	106.643
H19	C7	H20	106.643	H21	C8	H22	106.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.173
3	C	-0.300
4	C	-0.300
5	C	-0.300
6	C	-0.300
7	C	-0.300
8	C	-0.300
9	H	0.148
10	H	0.148
11	H	0.155
12	H	0.154
13	H	0.155
14	H	0.154
15	H	0.155
16	H	0.154
17	H	0.155
18	H	0.154
19	H	0.155
20	H	0.154
21	H	0.155
22	H	0.154

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	-51.259	0.000	0.000
y	0.000	-51.259	0.000
z	0.000	0.000	-51.387

Traceless
	x	y	z
x	0.064	0.000	0.000
y	0.000	0.064	0.000
z	0.000	0.000	-0.128

Polar
3z²-r²	-0.256
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	11.291	0.000	-0.000
y	0.000	11.289	0.000
z	-0.000	0.000	11.254

<r²> (average value of r²) Å²

<r²>	233.233
(<r²>)^1/2	15.272

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

using model chemistry: HSEh1PBE/6-31G

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/6-31G

States and conformations

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