CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-312.863981
Energy at 298.15K	-312.880992
HF Energy	-312.863981
Nuclear repulsion energy	410.270183

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3007	2966	0.00
2	A₁	3001	2960	0.00
3	A₁	2977	2936	0.00
4	A₁	1483	1463	0.00
5	A₁	1320	1302	0.00
6	A₁	1225	1208	0.00
7	A₁	1019	1005	0.00
8	A₁	894	882	0.00
9	A₁	784	773	0.00
10	A₁	622	614	0.00
11	A₁	33	33	0.00
12	A₂	3027	2985	0.38
13	A₂	2994	2953	155.83
14	A₂	2968	2927	32.69
15	A₂	1457	1437	1.22
16	A₂	1332	1313	2.03
17	A₂	1106	1091	0.00
18	A₂	965	952	0.77
19	A₂	790	779	0.38
20	A₂	773	762	0.01
21	E	3032	2991	86.09
21	E	3032	2991	86.09
22	E	3008	2967	0.60
22	E	3008	2967	0.60
23	E	2982	2941	81.93
23	E	2982	2941	81.93
24	E	2970	2930	0.15
24	E	2970	2930	0.15
25	E	1461	1441	6.73
25	E	1461	1441	6.73
26	E	1441	1422	0.00
26	E	1441	1422	0.00
27	E	1344	1325	0.35
27	E	1344	1325	0.35
28	E	1316	1298	0.01
28	E	1316	1298	0.01
29	E	1290	1272	0.00
29	E	1290	1272	0.00
30	E	1265	1248	2.94
30	E	1265	1248	2.94
31	E	1221	1204	0.01
31	E	1221	1204	0.01
32	E	1131	1116	0.02
32	E	1131	1116	0.02
33	E	1084	1069	0.01
33	E	1084	1069	0.01
34	E	1051	1036	0.05
34	E	1051	1036	0.05
35	E	948	935	0.00
35	E	948	935	0.00
36	E	865	853	1.37
36	E	865	853	1.37
37	E	808	797	1.28
37	E	808	797	1.28
38	E	491	484	0.00
38	E	491	484	0.00
39	E	362	357	0.03
39	E	362	357	0.03
40	E	265	261	0.00
40	E	265	261	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44223.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 43617.3 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 PBEPBEultrafine/6-31G**

A	B	C
0.08059	0.07761	0.07761

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.018	1.453	0.780
C4	1.267	-0.711	0.780
C5	-1.249	-0.742	0.780
C6	0.018	1.453	-0.780
C7	-1.267	-0.711	-0.780
C8	1.249	-0.742	-0.780
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.845	2.005	1.192
H12	-0.923	1.966	1.151
H13	1.314	-1.734	1.192
H14	2.164	-0.183	1.151
H15	-2.159	-0.271	1.192
H16	-1.241	-1.782	1.151
H17	-0.845	2.005	-1.192
H18	0.923	1.966	-1.151
H19	-1.314	-1.734	-1.192
H20	-2.164	-0.183	-1.151
H21	2.159	-0.271	-1.192
H22	1.241	-1.782	-1.151

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		2.6007	1.5435	1.5435	1.5435	2.5373	2.5373	2.5373	1.1047	3.7054	2.1787	2.1767	2.1787	2.1767	2.1787	2.1767	3.3086	3.2750	3.3086	3.2750	3.3086	3.2750
C2	2.6007		2.5373	2.5373	2.5373	1.5435	1.5435	1.5435	3.7054	1.1047	3.3086	3.2750	3.3086	3.2750	3.3086	3.2750	2.1787	2.1767	2.1787	2.1767	2.1787	2.1767
C3	1.5435	2.5373		2.5168	2.5168	1.5598	2.9453	2.9759	2.1802	3.5006	1.1043	1.1045	3.4790	2.7525	2.7796	3.4784	2.2082	2.2083	3.9657	3.3183	3.4058	3.9723
C4	1.5435	2.5373	2.5168		2.5168	2.9453	2.9759	1.5598	2.1802	3.5006	2.7796	3.4784	1.1043	1.1045	3.4790	2.7525	3.9657	3.3183	3.4058	3.9723	2.2082	2.2083
C5	1.5435	2.5373	2.5168	2.5168		2.9759	1.5598	2.9453	2.1802	3.5006	3.4790	2.7525	2.7796	3.4784	1.1043	1.1045	3.4058	3.9723	2.2082	2.2083	3.9657	3.3183
C6	2.5373	1.5435	1.5598	2.9453	2.9759		2.5168	2.5168	3.5006	2.1802	2.2082	2.2083	3.9657	3.3183	3.4058	3.9723	1.1043	1.1045	3.4790	2.7525	2.7796	3.4784
C7	2.5373	1.5435	2.9453	2.9759	1.5598	2.5168		2.5168	3.5006	2.1802	3.9657	3.3183	3.4058	3.9723	2.2082	2.2083	2.7796	3.4784	1.1043	1.1045	3.4790	2.7525
C8	2.5373	1.5435	2.9759	1.5598	2.9453	2.5168	2.5168		3.5006	2.1802	3.4058	3.9723	2.2082	2.2083	3.9657	3.3183	3.4790	2.7525	2.7796	3.4784	1.1043	1.1045
H9	1.1047	3.7054	2.1802	2.1802	2.1802	3.5006	3.5006	3.5006		4.8102	2.4913	2.5076	2.4913	2.5076	2.4913	2.5076	4.2040	4.1669	4.2040	4.1669	4.2040	4.1669
H10	3.7054	1.1047	3.5006	3.5006	3.5006	2.1802	2.1802	2.1802	4.8102		4.2040	4.1669	4.2040	4.1669	4.2040	4.1669	2.4913	2.5076	2.4913	2.5076	2.4913	2.5076
H11	2.1787	3.3086	1.1043	2.7796	3.4790	2.2082	3.9657	3.4058	2.4913	4.2040		1.7687	3.7689	2.5559	3.7689	4.3239	2.9220	2.3448	4.9325	4.3969	3.5486	4.4713
H12	2.1767	3.2750	1.1045	3.4784	2.7525	2.2083	3.3183	3.9723	2.5076	4.1669	1.7687		4.3239	3.7613	2.5559	3.7613	2.3448	2.9510	4.3969	3.3852	4.4713	4.9020
H13	2.1787	3.3086	3.4790	1.1043	2.7796	3.9657	3.4058	2.2082	2.4913	4.2040	3.7689	4.3239		1.7687	3.7689	2.5559	4.9325	4.3969	3.5486	4.4713	2.9220	2.3448
H14	2.1767	3.2750	2.7525	1.1045	3.4784	3.3183	3.9723	2.2083	2.5076	4.1669	2.5559	3.7613	1.7687		4.3239	3.7613	4.3969	3.3852	4.4713	4.9020	2.3448	2.9510
H15	2.1787	3.3086	2.7796	3.4790	1.1043	3.4058	2.2082	3.9657	2.4913	4.2040	3.7689	2.5559	3.7689	4.3239		1.7687	3.5486	4.4713	2.9220	2.3448	4.9325	4.3969
H16	2.1767	3.2750	3.4784	2.7525	1.1045	3.9723	2.2083	3.3183	2.5076	4.1669	4.3239	3.7613	2.5559	3.7613	1.7687		4.4713	4.9020	2.3448	2.9510	4.3969	3.3852
H17	3.3086	2.1787	2.2082	3.9657	3.4058	1.1043	2.7796	3.4790	4.2040	2.4913	2.9220	2.3448	4.9325	4.3969	3.5486	4.4713		1.7687	3.7689	2.5559	3.7689	4.3239
H18	3.2750	2.1767	2.2083	3.3183	3.9723	1.1045	3.4784	2.7525	4.1669	2.5076	2.3448	2.9510	4.3969	3.3852	4.4713	4.9020	1.7687		4.3239	3.7613	2.5559	3.7613
H19	3.3086	2.1787	3.9657	3.4058	2.2082	3.4790	1.1043	2.7796	4.2040	2.4913	4.9325	4.3969	3.5486	4.4713	2.9220	2.3448	3.7689	4.3239		1.7687	3.7689	2.5559
H20	3.2750	2.1767	3.3183	3.9723	2.2083	2.7525	1.1045	3.4784	4.1669	2.5076	4.3969	3.3852	4.4713	4.9020	2.3448	2.9510	2.5559	3.7613	1.7687		4.3239	3.7613
H21	3.3086	2.1787	3.4058	2.2082	3.9657	2.7796	3.4790	1.1043	4.2040	2.4913	3.5486	4.4713	2.9220	2.3448	4.9325	4.3969	3.7689	2.5559	3.7689	4.3239		1.7687
H22	3.2750	2.1767	3.9723	2.2083	3.3183	3.4784	2.7525	1.1045	4.1669	2.5076	4.4713	4.9020	2.3448	2.9510	4.3969	3.3852	4.3239	3.7613	2.5559	3.7613	1.7687

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	109.691	C1	C3	H11	109.620
C1	C3	H12	109.455	C1	C4	C8	109.691
C1	C4	H13	109.620	C1	C4	H14	109.455
C1	C5	C7	109.691	C1	C5	H15	109.620
C1	C5	H17	73.221	C2	C6	C3	109.691
C2	C6	H17	109.620	C2	C6	H18	109.455
C2	C7	C5	109.691	C2	C7	H19	109.620
C2	C7	H20	109.455	C2	C8	C4	109.691
C2	C8	H21	109.620	C2	C8	H22	109.455
C3	C1	C4	109.229	C3	C1	C5	109.229
C3	C1	H9	109.712	C3	C6	H17	110.808
C3	C6	H18	110.802	C4	C1	C5	109.229
C4	C1	H9	109.712	C4	C8	H21	110.808
C4	C8	H22	110.802	C5	C1	H9	109.712
C5	C7	H19	110.808	C5	C7	H20	110.802
C6	C2	C7	109.229	C6	C2	C8	109.229
C6	C2	H10	109.712	C6	C3	H11	110.808
C6	C3	H12	110.802	C7	C2	C8	109.229
C7	C2	H10	109.712	C7	C5	H15	110.808
C7	C5	H16	110.802	C8	C2	H10	109.712
C8	C4	H13	110.808	C8	C4	H14	110.802
H11	C3	H12	106.406	H13	C4	H14	106.406
H15	C5	H16	106.406	H17	C6	H18	106.406
H19	C7	H20	106.406	H21	C8	H22	106.406

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.103
2	C	-0.103
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.090
10	H	0.090
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.105
21	H	0.105
22	H	0.105

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	-51.200	0.000	0.000
y	0.000	-51.200	0.000
z	0.000	0.000	-51.357

Traceless
	x	y	z
x	0.079	0.000	0.000
y	0.000	0.079	0.000
z	0.000	0.000	-0.157

Polar
3z²-r²	-0.314
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	11.862	0.000	0.000
y	0.000	11.862	0.000
z	0.000	0.000	11.853

<r²> (average value of r²) Å²

<r²>	234.951
(<r²>)^1/2	15.328

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G**

States and conformations

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