CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-312.269672
Energy at 298.15K	-312.287189
HF Energy	-311.101905
Nuclear repulsion energy	413.213174

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2939	0.00
2	A₁	3081	2926	0.00
3	A₁	3062	2908	0.00
4	A₁	1579	1500	0.00
5	A₁	1413	1342	0.00
6	A₁	1296	1231	0.00
7	A₁	1069	1015	0.00
8	A₁	957	909	0.00
9	A₁	823	782	0.00
10	A₁	651	619	0.00
11	A₁	103	97	0.00
12	A₂	3106	2950	14.72
13	A₂	3078	2924	137.75
14	A₂	3053	2900	25.57
15	A₂	1551	1473	2.07
16	A₂	1417	1346	0.25
17	A₂	1167	1108	0.04
18	A₂	1028	977	0.86
19	A₂	831	789	0.39
20	A₂	794	754	0.18
21	E	3113	2957	84.69
21	E	3113	2957	84.69
22	E	3092	2936	15.53
22	E	3092	2936	15.53
23	E	3064	2911	62.47
23	E	3064	2911	62.47
24	E	3055	2902	4.21
24	E	3055	2902	4.21
25	E	1559	1480	7.66
25	E	1559	1480	7.66
26	E	1540	1463	0.13
26	E	1540	1463	0.13
27	E	1430	1359	0.00
27	E	1430	1359	0.00
28	E	1405	1334	0.06
28	E	1405	1334	0.06
29	E	1375	1306	0.01
29	E	1375	1306	0.01
30	E	1350	1282	2.19
30	E	1350	1282	2.19
31	E	1294	1229	0.53
31	E	1294	1229	0.53
32	E	1190	1130	0.03
32	E	1190	1130	0.03
33	E	1149	1091	0.24
33	E	1149	1091	0.24
34	E	1117	1061	0.15
34	E	1117	1061	0.15
35	E	1002	952	0.04
35	E	1002	952	0.04
36	E	910	865	1.11
36	E	910	865	1.11
37	E	854	812	0.92
37	E	854	812	0.92
38	E	513	487	0.04
38	E	513	487	0.04
39	E	382	363	0.03
39	E	382	363	0.03
40	E	280	266	0.01
40	E	280	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46249.4 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 43927.7 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=FULL/6-31G*

A	B	C
0.08167	0.07899	0.07899

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.105	1.439	0.768
C4	1.299	-0.628	0.768
C5	-1.194	-0.811	0.768
C6	0.105	1.439	-0.768
C7	-1.299	-0.628	-0.768
C8	1.194	-0.811	-0.768
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.637	2.079	1.263
H12	-1.092	1.849	1.026
H13	1.482	-1.592	1.263
H14	2.147	0.022	1.026
H15	-2.119	-0.487	1.263
H16	-1.055	-1.871	1.026
H17	-0.637	2.079	-1.263
H18	1.092	1.849	-1.026
H19	-1.482	-1.592	-1.263
H20	-2.147	0.022	-1.026
H21	2.119	-0.487	-1.263
H22	1.055	-1.871	-1.026

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		2.5882	1.5359	1.5359	1.5359	2.5168	2.5168	2.5168	1.0989	3.6871	2.1749	2.1643	2.1749	2.1643	2.1749	2.1643	3.3570	3.1611	3.3570	3.1611	3.3570	3.1611
C2	2.5882		2.5168	2.5168	2.5168	1.5359	1.5359	1.5359	3.6871	1.0989	3.3570	3.1611	3.3570	3.1611	3.3570	3.1611	2.1749	2.1643	2.1749	2.1643	2.1749	2.1643
C3	1.5359	2.5168		2.4993	2.4993	1.5503	2.8388	3.0180	2.1732	3.4747	1.0985	1.0994	3.4569	2.6741	2.8308	3.4529	2.1952	2.1952	3.8996	3.0654	3.5759	3.9392
C4	1.5359	2.5168	2.4993		2.4993	2.8388	3.0180	1.5503	2.1732	3.4747	2.8308	3.4529	1.0985	1.0994	3.4569	2.6741	3.8996	3.0654	3.5759	3.9392	2.1952	2.1952
C5	1.5359	2.5168	2.4993	2.4993		3.0180	1.5503	2.8388	2.1732	3.4747	3.4569	2.6741	2.8308	3.4529	1.0985	1.0994	3.5759	3.9392	2.1952	2.1952	3.8996	3.0654
C6	2.5168	1.5359	1.5503	2.8388	3.0180		2.4993	2.4993	3.4747	2.1732	2.1952	2.1952	3.8996	3.0654	3.5759	3.9392	1.0985	1.0994	3.4569	2.6741	2.8308	3.4529
C7	2.5168	1.5359	2.8388	3.0180	1.5503	2.4993		2.4993	3.4747	2.1732	3.8996	3.0654	3.5759	3.9392	2.1952	2.1952	2.8308	3.4529	1.0985	1.0994	3.4569	2.6741
C8	2.5168	1.5359	3.0180	1.5503	2.8388	2.4993	2.4993		3.4747	2.1732	3.5759	3.9392	2.1952	2.1952	3.8996	3.0654	3.4569	2.6741	2.8308	3.4529	1.0985	1.0994
H9	1.0989	3.6871	2.1732	2.1732	2.1732	3.4747	3.4747	3.4747		4.7860	2.4506	2.5460	2.4506	2.5460	2.4506	2.5460	4.2541	4.0371	4.2541	4.0371	4.2541	4.0371
H10	3.6871	1.0989	3.4747	3.4747	3.4747	2.1732	2.1732	2.1732	4.7860		4.2541	4.0371	4.2541	4.0371	4.2541	4.0371	2.4506	2.5460	2.4506	2.5460	2.4506	2.5460
H11	2.1749	3.3570	1.0985	2.8308	3.4569	2.1952	3.8996	3.5759	2.4506	4.2541		1.7612	3.7666	2.5633	3.7666	4.3036	2.8300	2.3449	4.9345	4.1507	3.8945	4.5840
H12	2.1643	3.1611	1.0994	3.4529	2.6741	2.1952	3.0654	3.9392	2.5460	4.0371	1.7612		4.3036	3.7197	2.5633	3.7197	2.3449	2.9966	4.1507	2.9427	4.5840	4.7596
H13	2.1749	3.3570	3.4569	1.0985	2.8308	3.8996	3.5759	2.1952	2.4506	4.2541	3.7666	4.3036		1.7612	3.7666	2.5633	4.9345	4.1507	3.8945	4.5840	2.8300	2.3449
H14	2.1643	3.1611	2.6741	1.0994	3.4529	3.0654	3.9392	2.1952	2.5460	4.0371	2.5633	3.7197	1.7612		4.3036	3.7197	4.1507	2.9427	4.5840	4.7596	2.3449	2.9966
H15	2.1749	3.3570	2.8308	3.4569	1.0985	3.5759	2.1952	3.8996	2.4506	4.2541	3.7666	2.5633	3.7666	4.3036		1.7612	3.8945	4.5840	2.8300	2.3449	4.9345	4.1507
H16	2.1643	3.1611	3.4529	2.6741	1.0994	3.9392	2.1952	3.0654	2.5460	4.0371	4.3036	3.7197	2.5633	3.7197	1.7612		4.5840	4.7596	2.3449	2.9966	4.1507	2.9427
H17	3.3570	2.1749	2.1952	3.8996	3.5759	1.0985	2.8308	3.4569	4.2541	2.4506	2.8300	2.3449	4.9345	4.1507	3.8945	4.5840		1.7612	3.7666	2.5633	3.7666	4.3036
H18	3.1611	2.1643	2.1952	3.0654	3.9392	1.0994	3.4529	2.6741	4.0371	2.5460	2.3449	2.9966	4.1507	2.9427	4.5840	4.7596	1.7612		4.3036	3.7197	2.5633	3.7197
H19	3.3570	2.1749	3.8996	3.5759	2.1952	3.4569	1.0985	2.8308	4.2541	2.4506	4.9345	4.1507	3.8945	4.5840	2.8300	2.3449	3.7666	4.3036		1.7612	3.7666	2.5633
H20	3.1611	2.1643	3.0654	3.9392	2.1952	2.6741	1.0994	3.4529	4.0371	2.5460	4.1507	2.9427	4.5840	4.7596	2.3449	2.9966	2.5633	3.7197	1.7612		4.3036	3.7197
H21	3.3570	2.1749	3.5759	2.1952	3.8996	2.8308	3.4569	1.0985	4.2541	2.4506	3.8945	4.5840	2.8300	2.3449	4.9345	4.1507	3.7666	2.5633	3.7666	4.3036		1.7612
H22	3.1611	2.1643	3.9392	2.1952	3.0654	3.4529	2.6741	1.0994	4.0371	2.5460	4.5840	4.7596	2.3449	2.9966	4.1507	2.9427	4.3036	3.7197	2.5633	3.7197	1.7612

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	109.272	C1	C3	H11	110.189
C1	C3	H12	109.307	C1	C4	C8	109.272
C1	C4	H13	110.189	C1	C4	H14	109.307
C1	C5	C7	109.272	C1	C5	H15	110.189
C1	C5	H17	69.334	C2	C6	C3	109.272
C2	C6	H17	110.189	C2	C6	H18	109.307
C2	C7	C5	109.272	C2	C7	H19	110.189
C2	C7	H20	109.307	C2	C8	C4	109.272
C2	C8	H21	110.189	C2	C8	H22	109.307
C3	C1	C4	108.905	C3	C1	C5	108.905
C3	C1	H9	110.032	C3	C6	H17	110.787
C3	C6	H18	110.734	C4	C1	C5	108.905
C4	C1	H9	110.032	C4	C8	H21	110.787
C4	C8	H22	110.734	C5	C1	H9	110.032
C5	C7	H19	110.787	C5	C7	H20	110.734
C6	C2	C7	108.905	C6	C2	C8	108.905
C6	C2	H10	110.032	C6	C3	H11	110.787
C6	C3	H12	110.734	C7	C2	C8	108.905
C7	C2	H10	110.032	C7	C5	H15	110.787
C7	C5	H16	110.734	C8	C2	H10	110.032
C8	C4	H13	110.787	C8	C4	H14	110.734
H11	C3	H12	106.516	H13	C4	H14	106.516
H15	C5	H16	106.516	H17	C6	H18	106.516
H19	C7	H20	106.516	H21	C8	H22	106.516

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=FULL/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=FULL/6-31G*

States and conformations

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