CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-311.134626
Energy at 298.15K	-311.152447
HF Energy	-311.134626
Nuclear repulsion energy	413.020550

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	2916	0.00
2	A₁	3183	2898	0.00
3	A₁	3168	2885	0.00
4	A₁	1636	1490	0.00
5	A₁	1484	1351	0.00
6	A₁	1357	1236	0.00
7	A₁	1097	999	0.00
8	A₁	992	904	0.00
9	A₁	840	765	0.00
10	A₁	678	617	0.00
11	A₁	61	56	0.00
12	A₂	3209	2922	13.00
13	A₂	3187	2902	249.08
14	A₂	3156	2874	22.58
15	A₂	1606	1463	2.31
16	A₂	1485	1352	0.35
17	A₂	1212	1104	0.01
18	A₂	1069	973	1.26
19	A₂	851	775	0.31
20	A₂	838	763	0.15
21	E	3220	2932	155.18
21	E	3220	2932	155.18
22	E	3191	2906	18.66
22	E	3191	2906	18.66
23	E	3176	2892	95.89
23	E	3176	2892	95.89
24	E	3159	2876	2.54
24	E	3159	2876	2.54
25	E	1615	1470	6.57
25	E	1615	1470	6.57
26	E	1591	1448	0.05
26	E	1591	1448	0.05
27	E	1493	1359	0.00
27	E	1493	1359	0.00
28	E	1472	1340	0.02
28	E	1472	1340	0.02
29	E	1437	1309	0.00
29	E	1437	1309	0.00
30	E	1414	1288	2.73
30	E	1414	1288	2.73
31	E	1356	1235	0.26
31	E	1356	1235	0.26
32	E	1242	1131	0.01
32	E	1242	1131	0.01
33	E	1200	1093	0.07
33	E	1200	1093	0.07
34	E	1149	1046	0.05
34	E	1149	1046	0.05
35	E	1031	939	0.01
35	E	1031	939	0.01
36	E	932	849	1.38
36	E	932	849	1.38
37	E	885	806	0.47
37	E	885	806	0.47
38	E	541	493	0.01
38	E	541	493	0.01
39	E	401	365	0.03
39	E	401	365	0.03
40	E	294	268	0.00
40	E	294	268	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47953.4 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 43666.4 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 HF/aug-cc-pVDZ

A	B	C
0.08153	0.07864	0.07864

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.106	1.434	0.767
C4	1.295	-0.625	0.767
C5	-1.189	-0.809	0.767
C6	0.106	1.434	-0.767
C7	-1.295	-0.625	-0.767
C8	1.189	-0.809	-0.767
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.734	2.034	1.171
H12	-1.042	1.933	1.204
H13	1.395	-1.652	1.171
H14	2.195	-0.064	1.204
H15	-2.128	-0.382	1.171
H16	-1.153	-1.869	1.204
H17	-0.734	2.034	-1.171
H18	1.042	1.933	-1.204
H19	-1.395	-1.652	-1.171
H20	-2.195	-0.064	-1.204
H21	2.128	-0.382	-1.171
H22	1.153	-1.869	-1.204

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		2.5809	1.5306	1.5306	1.5306	2.5100	2.5100	2.5100	1.1069	3.6878	2.1656	2.1981	2.1656	2.1981	2.1656	2.1981	3.2761	3.3233	3.2761	3.3233	3.2761	3.3233
C2	2.5809		2.5100	2.5100	2.5100	1.5306	1.5306	1.5306	3.6878	1.1069	3.2761	3.3233	3.2761	3.3233	3.2761	3.3233	2.1656	2.1981	2.1656	2.1981	2.1656	2.1981
C3	1.5306	2.5100		2.4910	2.4910	1.5480	2.8297	3.0101	2.1742	3.4756	1.1082	1.1472	3.4558	2.7809	2.7478	3.4929	2.1230	2.3344	3.8654	3.2394	3.4704	4.0473
C4	1.5306	2.5100	2.4910		2.4910	2.8297	3.0101	1.5480	2.1742	3.4756	2.7478	3.4929	1.1082	1.1472	3.4558	2.7809	3.8654	3.2394	3.4704	4.0473	2.1230	2.3344
C5	1.5306	2.5100	2.4910	2.4910		3.0101	1.5480	2.8297	2.1742	3.4756	3.4558	2.7809	2.7478	3.4929	1.1082	1.1472	3.4704	4.0473	2.1230	2.3344	3.8654	3.2394
C6	2.5100	1.5306	1.5480	2.8297	3.0101		2.4910	2.4910	3.4756	2.1742	2.1230	2.3344	3.8654	3.2394	3.4704	4.0473	1.1082	1.1472	3.4558	2.7809	2.7478	3.4929
C7	2.5100	1.5306	2.8297	3.0101	1.5480	2.4910		2.4910	3.4756	2.1742	3.8654	3.2394	3.4704	4.0473	2.1230	2.3344	2.7478	3.4929	1.1082	1.1472	3.4558	2.7809
C8	2.5100	1.5306	3.0101	1.5480	2.8297	2.4910	2.4910		3.4756	2.1742	3.4704	4.0473	2.1230	2.3344	3.8654	3.2394	3.4558	2.7809	2.7478	3.4929	1.1082	1.1472
H9	1.1069	3.6878	2.1742	2.1742	2.1742	3.4756	3.4756	3.4756		4.7947	2.4860	2.4998	2.4860	2.4998	2.4860	2.4998	4.1721	4.2179	4.1721	4.2179	4.1721	4.2179
H10	3.6878	1.1069	3.4756	3.4756	3.4756	2.1742	2.1742	2.1742	4.7947		4.1721	4.2179	4.1721	4.2179	4.1721	4.2179	2.4860	2.4998	2.4860	2.4998	2.4860	2.4998
H11	2.1656	3.2761	1.1082	2.7478	3.4558	2.1230	3.8654	3.4704	2.4860	4.1721		1.7788	3.7452	2.5576	3.7452	4.3355	2.7632	2.3963	4.8581	4.3151	3.6418	4.5878
H12	2.1981	3.3233	1.1472	3.4929	2.7809	2.3344	3.2394	4.0473	2.4998	4.2179	1.7788		4.3355	3.8042	2.5576	3.8042	2.3963	3.1839	4.3151	3.3341	4.5878	5.0074
H13	2.1656	3.2761	3.4558	1.1082	2.7478	3.8654	3.4704	2.1230	2.4860	4.1721	3.7452	4.3355		1.7788	3.7452	2.5576	4.8581	4.3151	3.6418	4.5878	2.7632	2.3963
H14	2.1981	3.3233	2.7809	1.1472	3.4929	3.2394	4.0473	2.3344	2.4998	4.2179	2.5576	3.8042	1.7788		4.3355	3.8042	4.3151	3.3341	4.5878	5.0074	2.3963	3.1839
H15	2.1656	3.2761	2.7478	3.4558	1.1082	3.4704	2.1230	3.8654	2.4860	4.1721	3.7452	2.5576	3.7452	4.3355		1.7788	3.6418	4.5878	2.7632	2.3963	4.8581	4.3151
H16	2.1981	3.3233	3.4929	2.7809	1.1472	4.0473	2.3344	3.2394	2.4998	4.2179	4.3355	3.8042	2.5576	3.8042	1.7788		4.5878	5.0074	2.3963	3.1839	4.3151	3.3341
H17	3.2761	2.1656	2.1230	3.8654	3.4704	1.1082	2.7478	3.4558	4.1721	2.4860	2.7632	2.3963	4.8581	4.3151	3.6418	4.5878		1.7788	3.7452	2.5576	3.7452	4.3355
H18	3.3233	2.1981	2.3344	3.2394	4.0473	1.1472	3.4929	2.7809	4.2179	2.4998	2.3963	3.1839	4.3151	3.3341	4.5878	5.0074	1.7788		4.3355	3.8042	2.5576	3.8042
H19	3.2761	2.1656	3.8654	3.4704	2.1230	3.4558	1.1082	2.7478	4.1721	2.4860	4.8581	4.3151	3.6418	4.5878	2.7632	2.3963	3.7452	4.3355		1.7788	3.7452	2.5576
H20	3.3233	2.1981	3.2394	4.0473	2.3344	2.7809	1.1472	3.4929	4.2179	2.4998	4.3151	3.3341	4.5878	5.0074	2.3963	3.1839	2.5576	3.8042	1.7788		4.3355	3.8042
H21	3.2761	2.1656	3.4704	2.1230	3.8654	2.7478	3.4558	1.1082	4.1721	2.4860	3.6418	4.5878	2.7632	2.3963	4.8581	4.3151	3.7452	2.5576	3.7452	4.3355		1.7788
H22	3.3233	2.1981	4.0473	2.3344	3.2394	3.4929	2.7809	1.1472	4.2179	2.4998	4.5878	5.0074	2.3963	3.1839	4.3151	3.3341	4.3355	3.8042	2.5576	3.8042	1.7788

picture of Bicyclo[2.2.2]octane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.235	C1	C3	H11	109.265
C1	C3	H12	109.513	C1	C4	C8	109.235
C1	C4	H13	109.265	C1	C4	H14	109.513
C1	C5	C7	109.235	C1	C5	H15	109.265
C1	C5	H17	69.884	C2	C6	C3	109.235
C2	C6	H17	109.265	C2	C6	H18	109.513
C2	C7	C5	109.235	C2	C7	H19	109.265
C2	C7	H20	109.513	C2	C8	C4	109.235
C2	C8	H21	109.265	C2	C8	H22	109.513
C3	C1	C4	108.928	C3	C1	C5	108.928
C3	C1	H9	110.009	C3	C6	H17	104.908
C3	C6	H18	119.276	C4	C1	C5	108.928
C4	C1	H9	110.009	C4	C8	H21	104.908
C4	C8	H22	119.276	C5	C1	H9	110.009
C5	C7	H19	104.908	C5	C7	H20	119.276
C6	C2	C7	108.928	C6	C2	C8	108.928
C6	C2	H10	110.009	C6	C3	H11	104.908
C6	C3	H12	119.276	C7	C2	C8	108.928
C7	C2	H10	110.009	C7	C5	H15	104.908
C7	C5	H16	119.276	C8	C2	H10	110.009
C8	C4	H13	104.908	C8	C4	H14	119.276
H11	C3	H12	104.114	H13	C4	H14	104.114
H15	C5	H16	104.114	H17	C6	H18	104.114
H19	C7	H20	104.114	H21	C8	H22	104.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.529
2	C	-0.529
3	C	0.595
4	C	0.595
5	C	0.595
6	C	0.595
7	C	0.595
8	C	0.595
9	H	-0.179
10	H	-0.179
11	H	-0.180
12	H	-0.179
13	H	-0.180
14	H	-0.179
15	H	-0.180
16	H	-0.179
17	H	-0.180
18	H	-0.179
19	H	-0.180
20	H	-0.179
21	H	-0.180
22	H	-0.179

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	-52.404	0.000	0.000
y	0.000	-52.404	0.000
z	0.000	0.000	-52.638

Traceless
	x	y	z
x	0.117	0.000	0.000
y	0.000	0.117	0.000
z	0.000	0.000	-0.234

Polar
3z²-r²	-0.467
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	12.344	0.000	0.000
y	0.000	12.344	0.000
z	0.000	0.000	12.600

<r²> (average value of r²) Å²

<r²>	232.981
(<r²>)^1/2	15.264

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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