CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-313.010066
Energy at 298.15K	-313.027508
HF Energy	-313.010066
Nuclear repulsion energy	413.592965

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2955	0.00
2	A₁	3069	2948	0.00
3	A₁	3047	2926	0.00
4	A₁	1525	1464	0.00
5	A₁	1365	1311	0.00
6	A₁	1265	1215	0.00
7	A₁	1050	1009	0.00
8	A₁	925	888	0.00
9	A₁	808	776	0.00
10	A₁	640	615	0.00
11	A₁	85	82	0.00
12	A₂	3093	2971	4.15
13	A₂	3066	2944	157.99
14	A₂	3037	2916	39.47
15	A₂	1495	1436	4.80
16	A₂	1374	1319	0.01
17	A₂	1140	1095	0.00
18	A₂	999	960	1.37
19	A₂	818	786	0.93
20	A₂	792	760	0.11
21	E	3099	2976	94.93
21	E	3099	2976	94.92
22	E	3074	2952	6.16
22	E	3074	2952	6.17
23	E	3051	2930	83.88
23	E	3051	2930	83.88
24	E	3039	2919	1.51
24	E	3039	2919	1.51
25	E	1501	1441	11.62
25	E	1501	1441	11.62
26	E	1481	1422	0.01
26	E	1481	1422	0.01
27	E	1385	1330	0.29
27	E	1385	1330	0.29
28	E	1362	1308	0.02
28	E	1362	1308	0.02
29	E	1334	1281	0.00
29	E	1334	1281	0.00
30	E	1309	1257	4.02
30	E	1309	1257	4.02
31	E	1260	1210	0.11
31	E	1260	1210	0.11
32	E	1161	1115	0.08
32	E	1161	1115	0.08
33	E	1119	1075	0.04
33	E	1119	1075	0.04
34	E	1091	1047	0.12
34	E	1091	1047	0.12
35	E	980	941	0.00
35	E	980	941	0.00
36	E	893	857	1.91
36	E	893	857	1.91
37	E	835	802	1.32
37	E	835	802	1.32
38	E	507	487	0.01
38	E	507	487	0.01
39	E	378	363	0.03
39	E	378	363	0.03
40	E	285	274	0.01
40	E	285	274	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45476.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 43675.3 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 HSEh1PBE/6-311G**

A	B	C
0.08188	0.07891	0.07891

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.050	1.441	0.772
C4	1.273	-0.677	0.772
C5	-1.223	-0.764	0.772
C6	0.050	1.441	-0.772
C7	-1.273	-0.677	-0.772
C8	1.223	-0.764	-0.772
H9	0.000	0.000	2.386
H10	0.000	0.000	-2.386
H11	0.765	2.023	1.215
H12	-0.983	1.912	1.101
H13	1.370	-1.674	1.215
H14	2.148	-0.105	1.101
H15	-2.135	-0.349	1.215
H16	-1.165	-1.807	1.101
H17	-0.765	2.023	-1.215
H18	0.983	1.912	-1.101
H19	-1.370	-1.674	-1.215
H20	-2.148	-0.105	-1.101
H21	2.135	-0.349	-1.215
H22	1.165	-1.807	-1.101

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		2.5820	1.5321	1.5321	1.5321	2.5171	2.5171	2.5171	1.0951	3.6771	2.1644	2.1586	2.1644	2.1586	2.1644	2.1586	3.3101	3.2160	3.3101	3.2160	3.3101	3.2160
C2	2.5820		2.5171	2.5171	2.5171	1.5321	1.5321	1.5321	3.6771	1.0951	3.3101	3.2160	3.3101	3.2160	3.3101	3.2160	2.1644	2.1586	2.1644	2.1586	2.1644	2.1586
C3	1.5321	2.5171		2.4970	2.4970	1.5480	2.8925	2.9777	2.1639	3.4720	1.0949	1.0955	3.4516	2.7068	2.7831	3.4497	2.1905	2.1903	3.9232	3.2088	3.4534	3.9414
C4	1.5321	2.5171	2.4970		2.4970	2.8925	2.9777	1.5480	2.1639	3.4720	2.7831	3.4497	1.0949	1.0955	3.4516	2.7068	3.9232	3.2088	3.4534	3.9414	2.1905	2.1903
C5	1.5321	2.5171	2.4970	2.4970		2.9777	1.5480	2.8925	2.1639	3.4720	3.4516	2.7068	2.7831	3.4497	1.0949	1.0955	3.4534	3.9414	2.1904	2.1903	3.9232	3.2088
C6	2.5171	1.5321	1.5480	2.8925	2.9777		2.4970	2.4970	3.4720	2.1639	2.1905	2.1903	3.9232	3.2088	3.4534	3.9414	1.0949	1.0955	3.4516	2.7068	2.7831	3.4497
C7	2.5171	1.5321	2.8925	2.9777	1.5480	2.4970		2.4970	3.4720	2.1639	3.9232	3.2088	3.4534	3.9414	2.1905	2.1903	2.7831	3.4497	1.0949	1.0955	3.4516	2.7068
C8	2.5171	1.5321	2.9777	1.5480	2.8925	2.4970	2.4970		3.4720	2.1639	3.4534	3.9414	2.1904	2.1903	3.9232	3.2088	3.4516	2.7068	2.7831	3.4497	1.0949	1.0955
H9	1.0951	3.6771	2.1639	2.1639	2.1639	3.4720	3.4720	3.4720		4.7722	2.4599	2.5052	2.4599	2.5052	2.4599	2.5052	4.2004	4.0963	4.2004	4.0963	4.2004	4.0963
H10	3.6771	1.0951	3.4720	3.4720	3.4720	2.1639	2.1639	2.1639	4.7722		4.2004	4.0963	4.2004	4.0963	4.2004	4.0963	2.4599	2.5052	2.4599	2.5052	2.4599	2.5052
H11	2.1644	3.3101	1.0949	2.7831	3.4516	2.1905	3.9232	3.4534	2.4599	4.2004		1.7549	3.7465	2.5406	3.7465	4.2907	2.8705	2.3280	4.9120	4.2861	3.6616	4.4938
H12	2.1586	3.2160	1.0955	3.4497	2.7068	2.1903	3.2088	3.9414	2.5052	4.0963	1.7549		4.2907	3.7242	2.5406	3.7242	2.3280	2.9512	4.2861	3.2046	4.4938	4.8263
H13	2.1644	3.3101	3.4516	1.0949	2.7831	3.9232	3.4534	2.1904	2.4599	4.2004	3.7465	4.2907		1.7549	3.7465	2.5406	4.9120	4.2861	3.6616	4.4938	2.8705	2.3280
H14	2.1586	3.2160	2.7068	1.0955	3.4497	3.2088	3.9414	2.1903	2.5052	4.0963	2.5406	3.7242	1.7549		4.2907	3.7242	4.2861	3.2046	4.4938	4.8263	2.3280	2.9512
H15	2.1644	3.3101	2.7831	3.4516	1.0949	3.4534	2.1905	3.9232	2.4599	4.2004	3.7465	2.5406	3.7465	4.2907		1.7549	3.6616	4.4938	2.8705	2.3280	4.9120	4.2861
H16	2.1586	3.2160	3.4497	2.7068	1.0955	3.9414	2.1903	3.2088	2.5052	4.0963	4.2907	3.7242	2.5406	3.7242	1.7549		4.4938	4.8263	2.3280	2.9512	4.2861	3.2046
H17	3.3101	2.1644	2.1905	3.9232	3.4534	1.0949	2.7831	3.4516	4.2004	2.4599	2.8705	2.3280	4.9120	4.2861	3.6616	4.4938		1.7549	3.7465	2.5406	3.7465	4.2907
H18	3.2160	2.1586	2.1903	3.2088	3.9414	1.0955	3.4497	2.7068	4.0963	2.5052	2.3280	2.9512	4.2861	3.2046	4.4938	4.8263	1.7549		4.2907	3.7242	2.5406	3.7242
H19	3.3101	2.1644	3.9232	3.4534	2.1904	3.4516	1.0949	2.7831	4.2004	2.4599	4.9120	4.2861	3.6616	4.4938	2.8705	2.3280	3.7465	4.2907		1.7549	3.7465	2.5406
H20	3.2160	2.1586	3.2088	3.9414	2.1903	2.7068	1.0955	3.4497	4.0963	2.5052	4.2861	3.2046	4.4938	4.8263	2.3280	2.9512	2.5406	3.7242	1.7549		4.2907	3.7242
H21	3.3101	2.1644	3.4534	2.1905	3.9232	2.7831	3.4516	1.0949	4.2004	2.4599	3.6616	4.4938	2.8705	2.3280	4.9120	4.2861	3.7465	2.5406	3.7465	4.2907		1.7549
H22	3.2160	2.1586	3.9414	2.1903	3.2088	3.4497	2.7068	1.0955	4.0963	2.5052	4.4938	4.8263	2.3280	2.9512	4.2861	3.2046	4.2907	3.7242	2.5406	3.7242	1.7549

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	109.613	C1	C3	H11	109.836
C1	C3	H12	109.343	C1	C4	C8	109.613
C1	C4	H13	109.836	C1	C4	H14	109.343
C1	C5	C7	109.613	C1	C5	H15	109.836
C1	C5	H17	71.734	C2	C6	C3	109.613
C2	C6	H17	109.836	C2	C6	H18	109.343
C2	C7	C5	109.613	C2	C7	H19	109.836
C2	C7	H20	109.343	C2	C8	C4	109.613
C2	C8	H21	109.836	C2	C8	H22	109.343
C3	C1	C4	109.156	C3	C1	C5	109.156
C3	C1	H9	109.785	C3	C6	H17	110.781
C3	C6	H18	110.732	C4	C1	C5	109.156
C4	C1	H9	109.785	C4	C8	H21	110.781
C4	C8	H22	110.732	C5	C1	H9	109.785
C5	C7	H19	110.781	C5	C7	H20	110.732
C6	C2	C7	109.156	C6	C2	C8	109.156
C6	C2	H10	109.785	C6	C3	H11	110.781
C6	C3	H12	110.732	C7	C2	C8	109.156
C7	C2	H10	109.785	C7	C5	H15	110.781
C7	C5	H16	110.732	C8	C2	H10	109.785
C8	C4	H13	110.781	C8	C4	H14	110.732
H11	C3	H12	106.483	H13	C4	H14	106.483
H15	C5	H16	106.483	H17	C6	H18	106.483
H19	C7	H20	106.483	H21	C8	H22	106.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.255
3	C	-0.211
4	C	-0.211
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	H	0.125
10	H	0.125
11	H	0.128
12	H	0.127
13	H	0.128
14	H	0.127
15	H	0.128
16	H	0.127
17	H	0.128
18	H	0.127
19	H	0.128
20	H	0.127
21	H	0.128
22	H	0.127

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	-51.768	0.000	0.000
y	0.000	-51.768	0.000
z	0.000	0.000	-51.896

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	12.284	0.000	-0.000
y	0.000	12.284	0.000
z	-0.000	0.000	12.296

<r²> (average value of r²) Å²

<r²>	231.975
(<r²>)^1/2	15.231

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

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