CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-312.934930
Energy at 298.15K	-312.952305
HF Energy	-312.555938
Nuclear repulsion energy	411.571933

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 B2PLYP=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2958	0.00
2	A₁	3081	2953	0.00
3	A₁	3056	2929	0.00
4	A₁	1513	1450	0.00
5	A₁	1365	1309	0.00
6	A₁	1264	1211	0.00
7	A₁	1049	1006	0.00
8	A₁	926	888	0.00
9	A₁	805	772	0.00
10	A₁	640	614	0.00
11	A₁	57	54	0.00
12	A₂	3104	2976	2.35
13	A₂	3075	2948	163.46
14	A₂	3045	2919	32.70
15	A₂	1485	1423	1.77
16	A₂	1378	1320	2.57
17	A₂	1137	1090	0.01
18	A₂	998	957	0.71
19	A₂	816	782	0.32
20	A₂	791	759	0.01
21	E	3111	2982	93.63
21	E	3111	2982	93.68
22	E	3087	2959	3.19
22	E	3087	2959	3.18
23	E	3061	2934	80.23
23	E	3061	2934	80.16
24	E	3048	2921	0.94
24	E	3048	2921	0.94
25	E	1491	1429	7.13
25	E	1491	1429	7.14
26	E	1469	1408	0.01
26	E	1469	1408	0.01
27	E	1386	1329	0.20
27	E	1386	1329	0.20
28	E	1363	1307	0.02
28	E	1363	1307	0.02
29	E	1335	1280	0.01
29	E	1335	1280	0.01
30	E	1308	1254	2.18
30	E	1308	1254	2.18
31	E	1261	1209	0.07
31	E	1261	1209	0.07
32	E	1164	1116	0.00
32	E	1164	1116	0.00
33	E	1124	1077	0.03
33	E	1124	1077	0.03
34	E	1090	1045	0.04
34	E	1090	1045	0.04
35	E	982	941	0.00
35	E	982	941	0.00
36	E	891	854	1.22
36	E	891	854	1.22
37	E	834	799	0.81
37	E	834	799	0.81
38	E	509	488	0.00
38	E	509	488	0.00
39	E	377	361	0.05
39	E	377	361	0.05
40	E	282	270	0.00
40	E	282	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45506.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 43618.2 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.08112	0.07814	0.07814

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.297
C2	0.000	0.000	-1.297
C3	-0.040	1.448	0.777
C4	1.274	-0.689	0.777
C5	-1.234	-0.758	0.777
C6	0.040	1.448	-0.777
C7	-1.274	-0.689	-0.777
C8	1.234	-0.758	-0.777
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.794	2.022	1.211
H12	-0.968	1.933	1.120
H13	1.354	-1.699	1.211
H14	2.158	-0.129	1.120
H15	-2.148	-0.323	1.211
H16	-1.191	-1.805	1.120
H17	-0.794	2.022	-1.211
H18	0.968	1.933	-1.120
H19	-1.354	-1.699	-1.211
H20	-2.158	-0.129	-1.120
H21	2.148	-0.323	-1.211
H22	1.191	-1.805	-1.120

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		2.5933	1.5387	1.5387	1.5387	2.5289	2.5289	2.5289	1.1019	3.6952	2.1742	2.1692	2.1742	2.1692	2.1742	2.1692	3.3178	3.2429	3.3178	3.2429	3.3178	3.2429
C2	2.5933		2.5289	2.5289	2.5289	1.5387	1.5387	1.5387	3.6952	1.1019	3.3178	3.2429	3.3178	3.2429	3.3178	3.2429	2.1742	2.1692	2.1742	2.1692	2.1742	2.1692
C3	1.5387	2.5289		2.5083	2.5083	1.5552	2.9157	2.9833	2.1744	3.4898	1.1019	1.1023	3.4687	2.7265	2.7877	3.4670	2.2022	2.2021	3.9469	3.2513	3.4460	3.9610
C4	1.5387	2.5289	2.5083		2.5083	2.9157	2.9833	1.5552	2.1744	3.4898	2.7877	3.4670	1.1019	1.1023	3.4687	2.7265	3.9469	3.2513	3.4460	3.9610	2.2022	2.2021
C5	1.5387	2.5289	2.5083	2.5083		2.9833	1.5552	2.9157	2.1744	3.4898	3.4687	2.7265	2.7877	3.4670	1.1019	1.1023	3.4460	3.9610	2.2022	2.2021	3.9469	3.2513
C6	2.5289	1.5387	1.5552	2.9157	2.9833		2.5083	2.5083	3.4898	2.1744	2.2022	2.2021	3.9469	3.2513	3.4460	3.9610	1.1019	1.1023	3.4687	2.7265	2.7877	3.4670
C7	2.5289	1.5387	2.9157	2.9833	1.5552	2.5083		2.5083	3.4898	2.1744	3.9469	3.2513	3.4460	3.9610	2.2022	2.2021	2.7877	3.4670	1.1019	1.1023	3.4687	2.7265
C8	2.5289	1.5387	2.9833	1.5552	2.9157	2.5083	2.5083		3.4898	2.1744	3.4460	3.9610	2.2022	2.2021	3.9469	3.2513	3.4687	2.7265	2.7877	3.4670	1.1019	1.1023
H9	1.1019	3.6952	2.1744	2.1744	2.1744	3.4898	3.4898	3.4898		4.7971	2.4758	2.5116	2.4758	2.5116	2.4758	2.5116	4.2129	4.1300	4.2129	4.1300	4.2129	4.1300
H10	3.6952	1.1019	3.4898	3.4898	3.4898	2.1744	2.1744	2.1744	4.7971		4.2129	4.1300	4.2129	4.1300	4.2129	4.1300	2.4758	2.5116	2.4758	2.5116	2.4758	2.5116
H11	2.1742	3.3178	1.1019	2.7877	3.4687	2.2022	3.9469	3.4460	2.4758	4.2129		1.7663	3.7628	2.5486	3.7628	4.3118	2.8963	2.3396	4.9322	4.3333	3.6335	4.4986
H12	2.1692	3.2429	1.1023	3.4670	2.7265	2.2021	3.2513	3.9610	2.5116	4.1300	1.7663		4.3118	3.7447	2.5486	3.7447	2.3396	2.9609	4.3333	3.2696	4.4986	4.8634
H13	2.1742	3.3178	3.4687	1.1019	2.7877	3.9469	3.4460	2.2022	2.4758	4.2129	3.7628	4.3118		1.7663	3.7628	2.5486	4.9322	4.3333	3.6335	4.4986	2.8963	2.3396
H14	2.1692	3.2429	2.7265	1.1023	3.4670	3.2513	3.9610	2.2021	2.5116	4.1300	2.5486	3.7447	1.7663		4.3118	3.7447	4.3333	3.2696	4.4986	4.8634	2.3396	2.9609
H15	2.1742	3.3178	2.7877	3.4687	1.1019	3.4460	2.2022	3.9469	2.4758	4.2129	3.7628	2.5486	3.7628	4.3118		1.7663	3.6335	4.4986	2.8963	2.3396	4.9322	4.3333
H16	2.1692	3.2429	3.4670	2.7265	1.1023	3.9610	2.2021	3.2513	2.5116	4.1300	4.3118	3.7447	2.5486	3.7447	1.7663		4.4986	4.8634	2.3396	2.9609	4.3333	3.2696
H17	3.3178	2.1742	2.2022	3.9469	3.4460	1.1019	2.7877	3.4687	4.2129	2.4758	2.8963	2.3396	4.9322	4.3333	3.6335	4.4986		1.7663	3.7628	2.5486	3.7628	4.3118
H18	3.2429	2.1692	2.2021	3.2513	3.9610	1.1023	3.4670	2.7265	4.1300	2.5116	2.3396	2.9609	4.3333	3.2696	4.4986	4.8634	1.7663		4.3118	3.7447	2.5486	3.7447
H19	3.3178	2.1742	3.9469	3.4460	2.2022	3.4687	1.1019	2.7877	4.2129	2.4758	4.9322	4.3333	3.6335	4.4986	2.8963	2.3396	3.7628	4.3118		1.7663	3.7628	2.5486
H20	3.2429	2.1692	3.2513	3.9610	2.2021	2.7265	1.1023	3.4670	4.1300	2.5116	4.3333	3.2696	4.4986	4.8634	2.3396	2.9609	2.5486	3.7447	1.7663		4.3118	3.7447
H21	3.3178	2.1742	3.4460	2.2022	3.9469	2.7877	3.4687	1.1019	4.2129	2.4758	3.6335	4.4986	2.8963	2.3396	4.9322	4.3333	3.7628	2.5486	3.7628	4.3118		1.7663
H22	3.2429	2.1692	3.9610	2.2021	3.2513	3.4670	2.7265	1.1023	4.1300	2.5116	4.4986	4.8634	2.3396	2.9609	4.3333	3.2696	4.3118	3.7447	2.5486	3.7447	1.7663

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	109.646	C1	C3	H11	109.739
C1	C3	H12	109.325	C1	C4	C8	109.646
C1	C4	H13	109.739	C1	C4	H14	109.325
C1	C5	C7	109.646	C1	C5	H15	109.739
C1	C5	H17	72.242	C2	C6	C3	109.646
C2	C6	H17	109.739	C2	C6	H18	109.325
C2	C7	C5	109.646	C2	C7	H19	109.739
C2	C7	H20	109.325	C2	C8	C4	109.646
C2	C8	H21	109.739	C2	C8	H22	109.325
C3	C1	C4	109.188	C3	C1	C5	109.188
C3	C1	H9	109.753	C3	C6	H17	110.798
C3	C6	H18	110.765	C4	C1	C5	109.188
C4	C1	H9	109.753	C4	C8	H21	110.798
C4	C8	H22	110.765	C5	C1	H9	109.753
C5	C7	H19	110.798	C5	C7	H20	110.765
C6	C2	C7	109.188	C6	C2	C8	109.188
C6	C2	H10	109.753	C6	C3	H11	110.798
C6	C3	H12	110.765	C7	C2	C8	109.188
C7	C2	H10	109.753	C7	C5	H15	110.798
C7	C5	H16	110.765	C8	C2	H10	109.753
C8	C4	H13	110.798	C8	C4	H14	110.765
H11	C3	H12	106.513	H13	C4	H14	106.513
H15	C5	H16	106.513	H17	C6	H18	106.513
H19	C7	H20	106.513	H21	C8	H22	106.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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: B2PLYP=FULL/cc-pVDZ

States and conformations

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