CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-312.230578
Energy at 298.15K	-312.248081
HF Energy	-311.101808
Nuclear repulsion energy	412.798273

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2920	0.00
2	A₁	3080	2908	0.00
3	A₁	3061	2890	0.00
4	A₁	1578	1491	0.00
5	A₁	1411	1332	0.00
6	A₁	1294	1222	0.00
7	A₁	1067	1007	0.00
8	A₁	956	902	0.00
9	A₁	822	776	0.00
10	A₁	650	614	0.00
11	A₁	105	99	0.00
12	A₂	3105	2932	14.45
13	A₂	3077	2906	139.55
14	A₂	3052	2882	24.68
15	A₂	1550	1464	1.95
16	A₂	1415	1336	0.30
17	A₂	1164	1099	0.04
18	A₂	1026	969	0.85
19	A₂	829	783	0.37
20	A₂	793	749	0.18
21	E	3112	2939	85.28
21	E	3112	2939	85.28
22	E	3091	2918	15.41
22	E	3091	2918	15.41
23	E	3063	2893	63.02
23	E	3063	2893	63.02
24	E	3054	2884	4.15
24	E	3054	2884	4.15
25	E	1558	1471	7.43
25	E	1558	1471	7.43
26	E	1539	1453	0.13
26	E	1539	1453	0.13
27	E	1428	1349	0.00
27	E	1428	1349	0.00
28	E	1402	1324	0.07
28	E	1402	1324	0.07
29	E	1372	1295	0.01
29	E	1372	1295	0.01
30	E	1347	1272	2.16
30	E	1347	1272	2.16
31	E	1292	1220	0.55
31	E	1292	1220	0.55
32	E	1188	1121	0.03
32	E	1188	1121	0.03
33	E	1148	1084	0.25
33	E	1148	1084	0.25
34	E	1114	1052	0.14
34	E	1114	1052	0.14
35	E	1000	944	0.04
35	E	1000	944	0.04
36	E	909	858	1.11
36	E	909	858	1.11
37	E	854	806	0.89
37	E	854	806	0.89
38	E	511	482	0.04
38	E	511	482	0.04
39	E	382	360	0.03
39	E	382	360	0.03
40	E	279	264	0.01
40	E	279	264	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46203.8 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 43630.3 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 CCSD/6-31G*

A	B	C
0.08149	0.07882	0.07882

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

Geometric Data calculated at CCSD/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.106	1.441	0.769
C4	1.301	-0.629	0.769
C5	-1.195	-0.812	0.769
C6	0.106	1.441	-0.769
C7	-1.301	-0.629	-0.769
C8	1.195	-0.812	-0.769
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.636	2.082	1.265
H12	-1.094	1.850	1.025
H13	1.485	-1.592	1.265
H14	2.149	0.023	1.025
H15	-2.121	-0.490	1.265
H16	-1.055	-1.872	1.025
H17	-0.636	2.082	-1.265
H18	1.094	1.850	-1.025
H19	-1.485	-1.592	-1.265
H20	-2.149	0.023	-1.025
H21	2.121	-0.490	-1.265
H22	1.055	-1.872	-1.025

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		2.5916	1.5378	1.5378	1.5378	2.5198	2.5198	2.5198	1.0993	3.6908	2.1770	2.1661	2.1770	2.1661	2.1770	2.1661	3.3607	3.1632	3.3607	3.1632	3.3607	3.1632
C2	2.5916		2.5198	2.5198	2.5198	1.5378	1.5378	1.5378	3.6908	1.0993	3.3607	3.1632	3.3607	3.1632	3.3607	3.1632	2.1770	2.1661	2.1770	2.1661	2.1770	2.1661
C3	1.5378	2.5198		2.5023	2.5023	1.5521	2.8415	3.0219	2.1753	3.4781	1.0988	1.0997	3.4601	2.6763	2.8344	3.4559	2.1970	2.1967	3.9029	3.0666	3.5808	3.9425
C4	1.5378	2.5198	2.5023		2.5023	2.8415	3.0219	1.5521	2.1753	3.4781	2.8344	3.4560	1.0988	1.0997	3.4601	2.6763	3.9029	3.0666	3.5808	3.9425	2.1970	2.1967
C5	1.5378	2.5198	2.5023	2.5023		3.0219	1.5521	2.8415	2.1753	3.4781	3.4601	2.6763	2.8344	3.4559	1.0988	1.0997	3.5808	3.9425	2.1970	2.1967	3.9029	3.0666
C6	2.5198	1.5378	1.5521	2.8415	3.0219		2.5023	2.5023	3.4781	2.1753	2.1970	2.1967	3.9029	3.0666	3.5808	3.9425	1.0988	1.0997	3.4601	2.6763	2.8344	3.4559
C7	2.5198	1.5378	2.8415	3.0219	1.5521	2.5023		2.5023	3.4781	2.1753	3.9029	3.0666	3.5808	3.9425	2.1970	2.1967	2.8344	3.4560	1.0988	1.0997	3.4601	2.6763
C8	2.5198	1.5378	3.0219	1.5521	2.8415	2.5023	2.5023		3.4781	2.1753	3.5808	3.9425	2.1970	2.1967	3.9029	3.0666	3.4601	2.6763	2.8344	3.4559	1.0988	1.0997
H9	1.0993	3.6908	2.1753	2.1753	2.1753	3.4781	3.4781	3.4781		4.7901	2.4527	2.5486	2.4527	2.5486	2.4527	2.5486	4.2582	4.0394	4.2582	4.0394	4.2582	4.0394
H10	3.6908	1.0993	3.4781	3.4781	3.4781	2.1753	2.1753	2.1753	4.7901		4.2582	4.0394	4.2582	4.0394	4.2582	4.0394	2.4527	2.5486	2.4527	2.5486	2.4527	2.5486
H11	2.1770	3.3607	1.0988	2.8344	3.4601	2.1970	3.9029	3.5808	2.4527	4.2582		1.7618	3.7702	2.5666	3.7702	4.3072	2.8312	2.3467	4.9386	4.1522	3.9009	4.5885
H12	2.1661	3.1632	1.0997	3.4560	2.6763	2.1967	3.0666	3.9425	2.5486	4.0394	1.7618		4.3072	3.7225	2.5666	3.7225	2.3467	2.9985	4.1522	2.9421	4.5885	4.7621
H13	2.1770	3.3607	3.4601	1.0988	2.8344	3.9029	3.5808	2.1970	2.4527	4.2582	3.7702	4.3072		1.7618	3.7702	2.5666	4.9386	4.1522	3.9009	4.5885	2.8312	2.3467
H14	2.1661	3.1632	2.6763	1.0997	3.4559	3.0666	3.9425	2.1967	2.5486	4.0394	2.5666	3.7225	1.7618		4.3072	3.7225	4.1522	2.9421	4.5885	4.7621	2.3467	2.9985
H15	2.1770	3.3607	2.8344	3.4601	1.0988	3.5808	2.1970	3.9029	2.4527	4.2582	3.7702	2.5666	3.7702	4.3072		1.7618	3.9009	4.5885	2.8312	2.3467	4.9386	4.1522
H16	2.1661	3.1632	3.4559	2.6763	1.0997	3.9425	2.1967	3.0666	2.5486	4.0394	4.3072	3.7225	2.5666	3.7225	1.7618		4.5885	4.7621	2.3467	2.9985	4.1522	2.9421
H17	3.3607	2.1770	2.1970	3.9029	3.5808	1.0988	2.8344	3.4601	4.2582	2.4527	2.8312	2.3467	4.9386	4.1522	3.9009	4.5885		1.7618	3.7702	2.5666	3.7702	4.3072
H18	3.1632	2.1661	2.1967	3.0666	3.9425	1.0997	3.4560	2.6763	4.0394	2.5486	2.3467	2.9985	4.1522	2.9421	4.5885	4.7621	1.7618		4.3072	3.7225	2.5666	3.7225
H19	3.3607	2.1770	3.9029	3.5808	2.1970	3.4601	1.0988	2.8344	4.2582	2.4527	4.9386	4.1522	3.9009	4.5885	2.8312	2.3467	3.7702	4.3072		1.7618	3.7702	2.5666
H20	3.1632	2.1661	3.0666	3.9425	2.1967	2.6763	1.0997	3.4559	4.0394	2.5486	4.1522	2.9421	4.5885	4.7621	2.3467	2.9985	2.5666	3.7225	1.7618		4.3072	3.7225
H21	3.3607	2.1770	3.5808	2.1970	3.9029	2.8344	3.4601	1.0988	4.2582	2.4527	3.9009	4.5885	2.8312	2.3467	4.9386	4.1522	3.7702	2.5666	3.7702	4.3072		1.7618
H22	3.1632	2.1661	3.9425	2.1967	3.0666	3.4559	2.6763	1.0997	4.0394	2.5486	4.5885	4.7621	2.3467	2.9985	4.1522	2.9421	4.3072	3.7225	2.5666	3.7225	1.7618

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	109.273	C1	C3	H11	110.202
C1	C3	H12	109.302	C1	C4	C8	109.273
C1	C4	H13	110.202	C1	C4	H14	109.302
C1	C5	C7	109.273	C1	C5	H15	110.202
C1	C5	H17	69.301	C2	C6	C3	109.273
C2	C6	H17	110.202	C2	C6	H18	109.302
C2	C7	C5	109.273	C2	C7	H19	110.202
C2	C7	H20	109.302	C2	C8	C4	109.273
C2	C8	H21	110.202	C2	C8	H22	109.302
C3	C1	C4	108.895	C3	C1	C5	108.895
C3	C1	H9	110.041	C3	C6	H17	110.788
C3	C6	H18	110.711	C4	C1	C5	108.895
C4	C1	H9	110.041	C4	C8	H21	110.788
C4	C8	H22	110.711	C5	C1	H9	110.041
C5	C7	H19	110.788	C5	C7	H20	110.711
C6	C2	C7	108.895	C6	C2	C8	108.895
C6	C2	H10	110.041	C6	C3	H11	110.788
C6	C3	H12	110.711	C7	C2	C8	108.895
C7	C2	H10	110.041	C7	C5	H15	110.788
C7	C5	H16	110.711	C8	C2	H10	110.041
C8	C4	H13	110.788	C8	C4	H14	110.711
H11	C3	H12	106.528	H13	C4	H14	106.528
H15	C5	H16	106.528	H17	C6	H18	106.528
H19	C7	H20	106.528	H21	C8	H22	106.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: CCSD/6-31G*

States and conformations

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