CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-312.947488
Energy at 298.15K	-312.964901
HF Energy	-312.562410
Nuclear repulsion energy	412.657437

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	3108	0.00
2	A₁	3099	3099	0.00
3	A₁	3076	3076	0.00
4	A₁	1561	1561	0.00
5	A₁	1390	1390	0.00
6	A₁	1286	1286	0.00
7	A₁	1052	1052	0.00
8	A₁	942	942	0.00
9	A₁	806	806	0.00
10	A₁	645	645	0.00
11	A₁	69	69	0.00
12	A₂	3126	3126	3.48
13	A₂	3092	3092	165.37
14	A₂	3068	3068	26.06
15	A₂	1534	1534	0.80
16	A₂	1401	1401	2.05
17	A₂	1156	1156	0.02
18	A₂	1008	1008	0.82
19	A₂	816	816	0.19
20	A₂	802	802	0.11
21	E	3133	3133	93.35
21	E	3133	3133	93.38
22	E	3109	3109	4.43
22	E	3109	3109	4.41
23	E	3081	3081	77.95
23	E	3081	3081	77.92
24	E	3070	3070	1.35
24	E	3070	3070	1.35
25	E	1539	1539	5.40
25	E	1539	1539	5.41
26	E	1520	1520	0.01
26	E	1520	1520	0.01
27	E	1412	1412	0.36
27	E	1412	1412	0.36
28	E	1381	1381	0.06
28	E	1381	1381	0.06
29	E	1359	1359	0.01
29	E	1359	1359	0.01
30	E	1326	1326	2.43
30	E	1326	1326	2.43
31	E	1281	1281	0.13
31	E	1281	1281	0.13
32	E	1180	1180	0.01
32	E	1180	1180	0.01
33	E	1135	1135	0.06
33	E	1135	1135	0.06
34	E	1092	1092	0.04
34	E	1092	1092	0.04
35	E	985	985	0.01
35	E	985	985	0.01
36	E	893	893	1.07
36	E	893	893	1.07
37	E	845	845	0.74
37	E	845	845	0.74
38	E	510	510	0.01
38	E	510	510	0.01
39	E	380	380	0.05
39	E	380	380	0.05
40	E	281	281	0.00
40	E	281	281	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46028.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 46028.5 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/6-31G**

A	B	C
0.08145	0.07850	0.07850

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.054	1.445	0.775
C4	1.279	-0.675	0.775
C5	-1.224	-0.770	0.775
C6	0.054	1.445	-0.775
C7	-1.279	-0.675	-0.775
C8	1.224	-0.770	-0.775
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.755	2.031	1.220
H12	-0.990	1.911	1.097
H13	1.381	-1.669	1.220
H14	2.150	-0.098	1.097
H15	-2.136	-0.362	1.220
H16	-1.160	-1.813	1.097
H17	-0.755	2.031	-1.220
H18	0.990	1.911	-1.097
H19	-1.381	-1.669	-1.220
H20	-2.150	-0.098	-1.097
H21	2.136	-0.362	-1.220
H22	1.160	-1.813	-1.097

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		2.5909	1.5370	1.5370	1.5370	2.5253	2.5253	2.5253	1.0940	3.6849	2.1677	2.1616	2.1677	2.1616	2.1677	2.1616	3.3195	3.2179	3.3195	3.2179	3.3195	3.2179
C2	2.5909		2.5253	2.5253	2.5253	1.5370	1.5370	1.5370	3.6849	1.0940	3.3195	3.2179	3.3195	3.2179	3.3195	3.2179	2.1677	2.1616	2.1677	2.1616	2.1677	2.1616
C3	1.5370	2.5253		2.5047	2.5047	1.5533	2.8977	2.9902	2.1676	3.4790	1.0933	1.0938	3.4577	2.7102	2.7921	3.4557	2.1934	2.1933	3.9287	3.2056	3.4699	3.9488
C4	1.5370	2.5253	2.5047		2.5047	2.8977	2.9902	1.5533	2.1676	3.4790	2.7921	3.4557	1.0933	1.0938	3.4577	2.7102	3.9287	3.2056	3.4699	3.9488	2.1934	2.1933
C5	1.5370	2.5253	2.5047	2.5047		2.9902	1.5533	2.8977	2.1676	3.4790	3.4577	2.7102	2.7921	3.4557	1.0933	1.0938	3.4699	3.9488	2.1934	2.1933	3.9287	3.2056
C6	2.5253	1.5370	1.5533	2.8977	2.9902		2.5047	2.5047	3.4790	2.1676	2.1934	2.1933	3.9287	3.2056	3.4699	3.9488	1.0933	1.0938	3.4577	2.7102	2.7921	3.4557
C7	2.5253	1.5370	2.8977	2.9902	1.5533	2.5047		2.5047	3.4790	2.1676	3.9287	3.2056	3.4699	3.9488	2.1934	2.1933	2.7921	3.4557	1.0933	1.0938	3.4577	2.7102
C8	2.5253	1.5370	2.9902	1.5533	2.8977	2.5047	2.5047		3.4790	2.1676	3.4699	3.9488	2.1934	2.1933	3.9287	3.2056	3.4577	2.7102	2.7921	3.4557	1.0933	1.0938
H9	1.0940	3.6849	2.1676	2.1676	2.1676	3.4790	3.4790	3.4790		4.7789	2.4620	2.5109	2.4620	2.5109	2.4620	2.5109	4.2094	4.0970	4.2094	4.0970	4.2094	4.0970
H10	3.6849	1.0940	3.4790	3.4790	3.4790	2.1676	2.1676	2.1676	4.7789		4.2094	4.0970	4.2094	4.0970	4.2094	4.0970	2.4620	2.5109	2.4620	2.5109	2.4620	2.5109
H11	2.1677	3.3195	1.0933	2.7921	3.4577	2.1934	3.9287	3.4699	2.4620	4.2094		1.7532	3.7523	2.5485	3.7523	4.2960	2.8684	2.3313	4.9193	4.2819	3.6855	4.5060
H12	2.1616	3.2179	1.0938	3.4557	2.7102	2.1933	3.2056	3.9488	2.5109	4.0970	1.7532		4.2960	3.7282	2.5485	3.7282	2.3313	2.9550	4.2819	3.1927	4.5060	4.8274
H13	2.1677	3.3195	3.4577	1.0933	2.7921	3.9287	3.4699	2.1934	2.4620	4.2094	3.7523	4.2960		1.7532	3.7523	2.5485	4.9193	4.2819	3.6855	4.5060	2.8684	2.3313
H14	2.1616	3.2179	2.7102	1.0938	3.4557	3.2056	3.9488	2.1933	2.5109	4.0970	2.5485	3.7282	1.7532		4.2960	3.7282	4.2819	3.1927	4.5060	4.8274	2.3313	2.9550
H15	2.1677	3.3195	2.7921	3.4577	1.0933	3.4699	2.1934	3.9287	2.4620	4.2094	3.7523	2.5485	3.7523	4.2960		1.7532	3.6855	4.5060	2.8684	2.3313	4.9193	4.2819
H16	2.1616	3.2179	3.4557	2.7102	1.0938	3.9488	2.1933	3.2056	2.5109	4.0970	4.2960	3.7282	2.5485	3.7282	1.7532		4.5060	4.8274	2.3313	2.9550	4.2819	3.1927
H17	3.3195	2.1677	2.1934	3.9287	3.4699	1.0933	2.7921	3.4577	4.2094	2.4620	2.8684	2.3313	4.9193	4.2819	3.6855	4.5060		1.7532	3.7523	2.5485	3.7523	4.2960
H18	3.2179	2.1616	2.1933	3.2056	3.9488	1.0938	3.4557	2.7102	4.0970	2.5109	2.3313	2.9550	4.2819	3.1927	4.5060	4.8274	1.7532		4.2960	3.7282	2.5485	3.7282
H19	3.3195	2.1677	3.9287	3.4699	2.1934	3.4577	1.0933	2.7921	4.2094	2.4620	4.9193	4.2819	3.6855	4.5060	2.8684	2.3313	3.7523	4.2960		1.7532	3.7523	2.5485
H20	3.2179	2.1616	3.2056	3.9488	2.1933	2.7102	1.0938	3.4557	4.0970	2.5109	4.2819	3.1927	4.5060	4.8274	2.3313	2.9550	2.5485	3.7282	1.7532		4.2960	3.7282
H21	3.3195	2.1677	3.4699	2.1934	3.9287	2.7921	3.4577	1.0933	4.2094	2.4620	3.6855	4.5060	2.8684	2.3313	4.9193	4.2819	3.7523	2.5485	3.7523	4.2960		1.7532
H22	3.2179	2.1616	3.9488	2.1933	3.2056	3.4557	2.7102	1.0938	4.0970	2.5109	4.5060	4.8274	2.3313	2.9550	4.2819	3.1927	4.2960	3.7282	2.5485	3.7282	1.7532

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	109.601	C1	C3	H11	109.849
C1	C3	H12	109.344	C1	C4	C8	109.601
C1	C4	H13	109.849	C1	C4	H14	109.344
C1	C5	C7	109.601	C1	C5	H15	109.849
C1	C5	H17	71.505	C2	C6	C3	109.601
C2	C6	H17	109.849	C2	C6	H18	109.344
C2	C7	C5	109.601	C2	C7	H19	109.849
C2	C7	H20	109.344	C2	C8	C4	109.601
C2	C8	H21	109.849	C2	C8	H22	109.344
C3	C1	C4	109.138	C3	C1	C5	109.138
C3	C1	H9	109.802	C3	C6	H17	110.738
C3	C6	H18	110.699	C4	C1	C5	109.138
C4	C1	H9	109.802	C4	C8	H21	110.738
C4	C8	H22	110.699	C5	C1	H9	109.802
C5	C7	H19	110.738	C5	C7	H20	110.699
C6	C2	C7	109.138	C6	C2	C8	109.138
C6	C2	H10	109.802	C6	C3	H11	110.738
C6	C3	H12	110.699	C7	C2	C8	109.138
C7	C2	H10	109.802	C7	C5	H15	110.738
C7	C5	H16	110.699	C8	C2	H10	109.802
C8	C4	H13	110.738	C8	C4	H14	110.699
H11	C3	H12	106.560	H13	C4	H14	106.560
H15	C5	H16	106.560	H17	C6	H18	106.560
H19	C7	H20	106.560	H21	C8	H22	106.560

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/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: B2PLYP=FULL/6-31G**

States and conformations

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