CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-312.886970
Energy at 298.15K	-312.904378
HF Energy	-312.542163
Nuclear repulsion energy	412.298733

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2942	0.00
2	A₁	3092	2935	0.00
3	A₁	3070	2914	0.00
4	A₁	1575	1495	0.00
5	A₁	1397	1326	0.00
6	A₁	1292	1226	0.00
7	A₁	1056	1002	0.00
8	A₁	948	900	0.00
9	A₁	808	767	0.00
10	A₁	645	613	0.00
11	A₁	69	66	0.00
12	A₂	3118	2959	3.71
13	A₂	3086	2929	175.87
14	A₂	3062	2907	20.22
15	A₂	1548	1469	1.03
16	A₂	1409	1338	1.90
17	A₂	1161	1102	0.02
18	A₂	1009	958	0.86
19	A₂	819	777	0.16
20	A₂	807	766	0.17
21	E	3124	2966	97.14
21	E	3124	2966	97.16
22	E	3100	2943	5.08
22	E	3100	2943	5.06
23	E	3076	2920	76.98
23	E	3076	2920	76.95
24	E	3065	2909	1.32
24	E	3065	2909	1.33
25	E	1553	1474	5.95
25	E	1553	1474	5.96
26	E	1534	1456	0.01
26	E	1534	1456	0.01
27	E	1421	1348	0.30
27	E	1421	1348	0.30
28	E	1387	1316	0.05
28	E	1387	1316	0.05
29	E	1367	1298	0.01
29	E	1367	1298	0.01
30	E	1332	1264	2.58
30	E	1332	1264	2.58
31	E	1288	1222	0.13
31	E	1288	1222	0.13
32	E	1186	1126	0.02
32	E	1186	1126	0.02
33	E	1140	1082	0.06
33	E	1140	1082	0.06
34	E	1095	1040	0.05
34	E	1095	1040	0.05
35	E	988	938	0.01
35	E	988	938	0.01
36	E	896	850	1.20
36	E	896	850	1.20
37	E	850	807	0.75
37	E	850	807	0.75
38	E	510	485	0.01
38	E	510	485	0.01
39	E	381	362	0.05
39	E	381	362	0.05
40	E	282	268	0.00
40	E	282	268	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46111.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 43769.0 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/6-31G*

A	B	C
0.08133	0.07838	0.07838

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

Geometric Data calculated at B2PLYP/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	-0.053	1.446	0.775
C4	1.279	-0.677	0.775
C5	-1.226	-0.769	0.775
C6	0.053	1.446	-0.775
C7	-1.279	-0.677	-0.775
C8	1.226	-0.769	-0.775
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.758	2.032	1.220
H12	-0.989	1.915	1.100
H13	1.380	-1.673	1.220
H14	2.153	-0.100	1.100
H15	-2.139	-0.359	1.220
H16	-1.163	-1.814	1.100
H17	-0.758	2.032	-1.220
H18	0.989	1.915	-1.100
H19	-1.380	-1.673	-1.220
H20	-2.153	-0.100	-1.100
H21	2.139	-0.359	-1.220
H22	1.163	-1.814	-1.100

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		2.5924	1.5379	1.5379	1.5379	2.5268	2.5268	2.5268	1.0960	3.6884	2.1699	2.1641	2.1699	2.1641	2.1699	2.1641	3.3219	3.2225	3.3219	3.2225	3.3219	3.2225
C2	2.5924		2.5268	2.5268	2.5268	1.5379	1.5379	1.5379	3.6884	1.0960	3.3219	3.2225	3.3219	3.2225	3.3219	3.2225	2.1699	2.1641	2.1699	2.1641	2.1699	2.1641
C3	1.5379	2.5268		2.5062	2.5062	1.5543	2.9005	2.9911	2.1698	3.4824	1.0955	1.0959	3.4611	2.7136	2.7936	3.4592	2.1960	2.1960	3.9330	3.2116	3.4706	3.9528
C4	1.5379	2.5268	2.5062		2.5062	2.9005	2.9911	1.5543	2.1698	3.4824	2.7936	3.4592	1.0955	1.0959	3.4611	2.7136	3.9330	3.2116	3.4706	3.9528	2.1960	2.1960
C5	1.5379	2.5268	2.5062	2.5062		2.9911	1.5543	2.9005	2.1698	3.4824	3.4611	2.7136	2.7936	3.4592	1.0955	1.0959	3.4706	3.9528	2.1960	2.1960	3.9330	3.2116
C6	2.5268	1.5379	1.5543	2.9005	2.9911		2.5062	2.5062	3.4824	2.1698	2.1960	2.1960	3.9330	3.2116	3.4706	3.9528	1.0955	1.0959	3.4611	2.7136	2.7936	3.4592
C7	2.5268	1.5379	2.9005	2.9911	1.5543	2.5062		2.5062	3.4824	2.1698	3.9330	3.2116	3.4706	3.9528	2.1960	2.1960	2.7936	3.4592	1.0955	1.0959	3.4611	2.7136
C8	2.5268	1.5379	2.9911	1.5543	2.9005	2.5062	2.5062		3.4824	2.1698	3.4706	3.9528	2.1960	2.1960	3.9330	3.2116	3.4611	2.7136	2.7936	3.4592	1.0955	1.0959
H9	1.0960	3.6884	2.1698	2.1698	2.1698	3.4824	3.4824	3.4824		4.7844	2.4650	2.5131	2.4650	2.5131	2.4650	2.5131	4.2134	4.1033	4.2134	4.1033	4.2134	4.1033
H10	3.6884	1.0960	3.4824	3.4824	3.4824	2.1698	2.1698	2.1698	4.7844		4.2134	4.1033	4.2134	4.1033	4.2134	4.1033	2.4650	2.5131	2.4650	2.5131	2.4650	2.5131
H11	2.1699	3.3219	1.0955	2.7936	3.4611	2.1960	3.9330	3.4706	2.4650	4.2134		1.7560	3.7561	2.5504	3.7561	4.3010	2.8736	2.3342	4.9246	4.2899	3.6845	4.5095
H12	2.1641	3.2225	1.0959	3.4592	2.7136	2.1960	3.2116	3.9528	2.5131	4.1033	1.7560		4.3010	3.7329	2.5504	3.7329	2.3342	2.9584	4.2899	3.2016	4.5095	4.8348
H13	2.1699	3.3219	3.4611	1.0955	2.7936	3.9330	3.4706	2.1960	2.4650	4.2134	3.7561	4.3010		1.7560	3.7561	2.5504	4.9246	4.2899	3.6845	4.5095	2.8736	2.3342
H14	2.1641	3.2225	2.7136	1.0959	3.4592	3.2116	3.9528	2.1960	2.5131	4.1033	2.5504	3.7329	1.7560		4.3010	3.7329	4.2899	3.2016	4.5095	4.8348	2.3342	2.9584
H15	2.1699	3.3219	2.7936	3.4611	1.0955	3.4706	2.1960	3.9330	2.4650	4.2134	3.7561	2.5504	3.7561	4.3010		1.7560	3.6845	4.5095	2.8736	2.3342	4.9246	4.2899
H16	2.1641	3.2225	3.4592	2.7136	1.0959	3.9528	2.1960	3.2116	2.5131	4.1033	4.3010	3.7329	2.5504	3.7329	1.7560		4.5095	4.8348	2.3342	2.9584	4.2899	3.2016
H17	3.3219	2.1699	2.1960	3.9330	3.4706	1.0955	2.7936	3.4611	4.2134	2.4650	2.8736	2.3342	4.9246	4.2899	3.6845	4.5095		1.7560	3.7561	2.5504	3.7561	4.3010
H18	3.2225	2.1641	2.1960	3.2116	3.9528	1.0959	3.4592	2.7136	4.1033	2.5131	2.3342	2.9584	4.2899	3.2016	4.5095	4.8348	1.7560		4.3010	3.7329	2.5504	3.7329
H19	3.3219	2.1699	3.9330	3.4706	2.1960	3.4611	1.0955	2.7936	4.2134	2.4650	4.9246	4.2899	3.6845	4.5095	2.8736	2.3342	3.7561	4.3010		1.7560	3.7561	2.5504
H20	3.2225	2.1641	3.2116	3.9528	2.1960	2.7136	1.0959	3.4592	4.1033	2.5131	4.2899	3.2016	4.5095	4.8348	2.3342	2.9584	2.5504	3.7329	1.7560		4.3010	3.7329
H21	3.3219	2.1699	3.4706	2.1960	3.9330	2.7936	3.4611	1.0955	4.2134	2.4650	3.6845	4.5095	2.8736	2.3342	4.9246	4.2899	3.7561	2.5504	3.7561	4.3010		1.7560
H22	3.2225	2.1641	3.9528	2.1960	3.2116	3.4592	2.7136	1.0959	4.1033	2.5131	4.5095	4.8348	2.3342	2.9584	4.2899	3.2016	4.3010	3.7329	2.5504	3.7329	1.7560

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	109.604	C1	C3	H11	109.840
C1	C3	H12	109.360	C1	C4	C8	109.604
C1	C4	H13	109.840	C1	C4	H14	109.360
C1	C5	C7	109.604	C1	C5	H15	109.840
C1	C5	H17	71.571	C2	C6	C3	109.604
C2	C6	H17	109.840	C2	C6	H18	109.360
C2	C7	C5	109.604	C2	C7	H19	109.840
C2	C7	H20	109.360	C2	C8	C4	109.604
C2	C8	H21	109.840	C2	C8	H22	109.360
C3	C1	C4	109.143	C3	C1	C5	109.143
C3	C1	H9	109.798	C3	C6	H17	110.754
C3	C6	H18	110.720	C4	C1	C5	109.143
C4	C1	H9	109.798	C4	C8	H21	110.754
C4	C8	H22	110.720	C5	C1	H9	109.798
C5	C7	H19	110.754	C5	C7	H20	110.720
C6	C2	C7	109.143	C6	C2	C8	109.143
C6	C2	H10	109.798	C6	C3	H11	110.754
C6	C3	H12	110.720	C7	C2	C8	109.143
C7	C2	H10	109.798	C7	C5	H15	110.754
C7	C5	H16	110.720	C8	C2	H10	109.798
C8	C4	H13	110.754	C8	C4	H14	110.720
H11	C3	H12	106.511	H13	C4	H14	106.511
H15	C5	H16	106.511	H17	C6	H18	106.511
H19	C7	H20	106.511	H21	C8	H22	106.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.286
4	C	-0.286
5	C	-0.286
6	C	-0.286
7	C	-0.286
8	C	-0.286
9	H	0.128
10	H	0.128
11	H	0.141
12	H	0.139
13	H	0.141
14	H	0.139
15	H	0.141
16	H	0.139
17	H	0.141
18	H	0.139
19	H	0.141
20	H	0.139
21	H	0.141
22	H	0.139

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	-51.687	0.000	0.000
y	0.000	-51.687	0.000
z	0.000	0.000	-51.884

Traceless
	x	y	z
x	0.098	0.000	0.000
y	0.000	0.098	0.000
z	0.000	0.000	-0.197

Polar
3z²-r²	-0.394
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	11.261	0.000	0.000
y	0.000	11.262	0.000
z	0.000	0.000	11.261

<r²> (average value of r²) Å²

<r²>	233.217
(<r²>)^1/2	15.271

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

using model chemistry: B2PLYP/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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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: B2PLYP/6-31G*

States and conformations

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