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	-312.689982
Energy at 298.15K	-312.707421
HF Energy	-312.446953
Nuclear repulsion energy	409.899301

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	3085	3085	0.00
2	A₁	3079	3079	0.00
3	A₁	3053	3053	0.00
4	A₁	1584	1584	0.00
5	A₁	1391	1391	0.00
6	A₁	1302	1302	0.00
7	A₁	1057	1057	0.00
8	A₁	963	963	0.00
9	A₁	801	801	0.00
10	A₁	653	653	0.00
11	A₁	56	56	0.00
12	A₂	3103	3103	2.46
13	A₂	3072	3072	185.63
14	A₂	3043	3043	26.44
15	A₂	1563	1563	2.08
16	A₂	1420	1420	0.38
17	A₂	1172	1172	0.01
18	A₂	1017	1017	0.98
19	A₂	826	826	0.00
20	A₂	804	804	0.65
21	E	3111	3111	104.12
21	E	3111	3111	104.16
22	E	3085	3085	3.34
22	E	3085	3085	3.33
23	E	3060	3060	86.32
23	E	3060	3060	86.28
24	E	3046	3046	0.84
24	E	3046	3046	0.85
25	E	1564	1564	8.28
25	E	1564	1564	8.29
26	E	1550	1550	0.02
26	E	1550	1550	0.02
27	E	1433	1433	0.01
27	E	1433	1433	0.01
28	E	1400	1400	0.00
28	E	1400	1400	0.00
29	E	1373	1373	0.04
29	E	1373	1373	0.04
30	E	1326	1326	3.65
30	E	1326	1326	3.65
31	E	1295	1295	0.12
31	E	1295	1295	0.12
32	E	1208	1208	0.11
32	E	1208	1208	0.11
33	E	1155	1155	0.05
33	E	1155	1155	0.05
34	E	1083	1083	0.00
34	E	1083	1083	0.00
35	E	989	989	0.01
35	E	989	989	0.01
36	E	891	891	2.20
36	E	891	891	2.20
37	E	852	852	0.46
37	E	852	852	0.47
38	E	516	516	0.01
38	E	516	516	0.01
39	E	384	384	0.03
39	E	384	384	0.03
40	E	277	277	0.00
40	E	277	277	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46117.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 46117.0 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
0.08025	0.07740	0.07740

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	1.303
C2	0.000	0.000	-1.303
C3	-0.041	1.457	0.781
C4	1.282	-0.693	0.781
C5	-1.242	-0.764	0.781
C6	0.041	1.457	-0.781
C7	-1.282	-0.693	-0.781
C8	1.242	-0.764	-0.781
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.790	2.029	1.213
H12	-0.967	1.939	1.121
H13	1.362	-1.698	1.213
H14	2.163	-0.132	1.121
H15	-2.152	-0.330	1.213
H16	-1.196	-1.807	1.121
H17	-0.790	2.029	-1.213
H18	0.967	1.939	-1.121
H19	-1.362	-1.698	-1.213
H20	-2.163	-0.132	-1.121
H21	2.152	-0.330	-1.213
H22	1.196	-1.807	-1.121

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		2.6067	1.5486	1.5486	1.5486	2.5434	2.5434	2.5434	1.0974	3.7040	2.1788	2.1745	2.1788	2.1745	2.1788	2.1745	3.3275	3.2513	3.3275	3.2513	3.3275	3.2513
C2	2.6067		2.5434	2.5434	2.5434	1.5486	1.5486	1.5486	3.7040	1.0974	3.3275	3.2513	3.3275	3.2513	3.3275	3.2513	2.1788	2.1745	2.1788	2.1745	2.1788	2.1745
C3	1.5486	2.5434		2.5250	2.5250	1.5637	2.9332	3.0029	2.1793	3.4996	1.0972	1.0976	3.4803	2.7384	2.7995	3.4790	2.2053	2.2053	3.9596	3.2626	3.4611	3.9749
C4	1.5486	2.5434	2.5250		2.5250	2.9332	3.0029	1.5637	2.1793	3.4996	2.7995	3.4790	1.0972	1.0976	3.4803	2.7384	3.9596	3.2626	3.4611	3.9749	2.2053	2.2053
C5	1.5486	2.5434	2.5250	2.5250		3.0029	1.5637	2.9332	2.1793	3.4996	3.4803	2.7384	2.7995	3.4790	1.0972	1.0976	3.4611	3.9749	2.2053	2.2053	3.9596	3.2626
C6	2.5434	1.5486	1.5637	2.9332	3.0029		2.5250	2.5250	3.4996	2.1793	2.2053	2.2053	3.9596	3.2626	3.4611	3.9749	1.0972	1.0976	3.4803	2.7384	2.7995	3.4790
C7	2.5434	1.5486	2.9332	3.0029	1.5637	2.5250		2.5250	3.4996	2.1793	3.9596	3.2626	3.4611	3.9749	2.2053	2.2053	2.7995	3.4790	1.0972	1.0976	3.4803	2.7384
C8	2.5434	1.5486	3.0029	1.5637	2.9332	2.5250	2.5250		3.4996	2.1793	3.4611	3.9749	2.2053	2.2053	3.9596	3.2626	3.4803	2.7384	2.7995	3.4790	1.0972	1.0976
H9	1.0974	3.7040	2.1793	2.1793	2.1793	3.4996	3.4996	3.4996		4.8014	2.4797	2.5166	2.4797	2.5166	2.4797	2.5166	4.2190	4.1346	4.2190	4.1346	4.2190	4.1346
H10	3.7040	1.0974	3.4996	3.4996	3.4996	2.1793	2.1793	2.1793	4.8014		4.2190	4.1346	4.2190	4.1346	4.2190	4.1346	2.4797	2.5166	2.4797	2.5166	2.4797	2.5166
H11	2.1788	3.3275	1.0972	2.7995	3.4803	2.2053	3.9596	3.4611	2.4797	4.2190		1.7614	3.7706	2.5618	3.7706	4.3200	2.8955	2.3423	4.9404	4.3400	3.6477	4.5080
H12	2.1745	3.2513	1.0976	3.4790	2.7384	2.2053	3.2626	3.9749	2.5166	4.1346	1.7614		4.3200	3.7530	2.5618	3.7530	2.3423	2.9600	4.3400	3.2781	4.5080	4.8717
H13	2.1788	3.3275	3.4803	1.0972	2.7995	3.9596	3.4611	2.2053	2.4797	4.2190	3.7706	4.3200		1.7614	3.7706	2.5618	4.9404	4.3400	3.6477	4.5080	2.8955	2.3423
H14	2.1745	3.2513	2.7384	1.0976	3.4790	3.2626	3.9749	2.2053	2.5166	4.1346	2.5618	3.7530	1.7614		4.3200	3.7530	4.3400	3.2781	4.5080	4.8717	2.3423	2.9600
H15	2.1788	3.3275	2.7995	3.4803	1.0972	3.4611	2.2053	3.9596	2.4797	4.2190	3.7706	2.5618	3.7706	4.3200		1.7614	3.6477	4.5080	2.8955	2.3423	4.9404	4.3400
H16	2.1745	3.2513	3.4790	2.7384	1.0976	3.9749	2.2053	3.2626	2.5166	4.1346	4.3200	3.7530	2.5618	3.7530	1.7614		4.5080	4.8717	2.3423	2.9600	4.3400	3.2781
H17	3.3275	2.1788	2.2053	3.9596	3.4611	1.0972	2.7995	3.4803	4.2190	2.4797	2.8955	2.3423	4.9404	4.3400	3.6477	4.5080		1.7614	3.7706	2.5618	3.7706	4.3200
H18	3.2513	2.1745	2.2053	3.2626	3.9749	1.0976	3.4790	2.7384	4.1346	2.5166	2.3423	2.9600	4.3400	3.2781	4.5080	4.8717	1.7614		4.3200	3.7530	2.5618	3.7530
H19	3.3275	2.1788	3.9596	3.4611	2.2053	3.4803	1.0972	2.7995	4.2190	2.4797	4.9404	4.3400	3.6477	4.5080	2.8955	2.3423	3.7706	4.3200		1.7614	3.7706	2.5618
H20	3.2513	2.1745	3.2626	3.9749	2.2053	2.7384	1.0976	3.4790	4.1346	2.5166	4.3400	3.2781	4.5080	4.8717	2.3423	2.9600	2.5618	3.7530	1.7614		4.3200	3.7530
H21	3.3275	2.1788	3.4611	2.2053	3.9596	2.7995	3.4803	1.0972	4.2190	2.4797	3.6477	4.5080	2.8955	2.3423	4.9404	4.3400	3.7706	2.5618	3.7706	4.3200		1.7614
H22	3.2513	2.1745	3.9749	2.2053	3.2626	3.4790	2.7384	1.0976	4.1346	2.5166	4.5080	4.8717	2.3423	2.9600	4.3400	3.2781	4.3200	3.7530	2.5618	3.7530	1.7614

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	109.607	C1	C3	H11	109.690
C1	C3	H12	109.330	C1	C4	C8	109.607
C1	C4	H13	109.690	C1	C4	H14	109.330
C1	C5	C7	109.607	C1	C5	H15	109.690
C1	C5	H17	72.043	C2	C6	C3	109.607
C2	C6	H17	109.690	C2	C6	H18	109.330
C2	C7	C5	109.607	C2	C7	H19	109.690
C2	C7	H20	109.330	C2	C8	C4	109.607
C2	C8	H21	109.690	C2	C8	H22	109.330
C3	C1	C4	109.221	C3	C1	C5	109.221
C3	C1	H9	109.720	C3	C6	H17	110.726
C3	C6	H18	110.697	C4	C1	C5	109.221
C4	C1	H9	109.720	C4	C8	H21	110.726
C4	C8	H22	110.697	C5	C1	H9	109.720
C5	C7	H19	110.726	C5	C7	H20	110.697
C6	C2	C7	109.221	C6	C2	C8	109.221
C6	C2	H10	109.720	C6	C3	H11	110.726
C6	C3	H12	110.697	C7	C2	C8	109.221
C7	C2	H10	109.720	C7	C5	H15	110.726
C7	C5	H16	110.697	C8	C2	H10	109.720
C8	C4	H13	110.726	C8	C4	H14	110.697
H11	C3	H12	106.741	H13	C4	H14	106.741
H15	C5	H16	106.741	H17	C6	H18	106.741
H19	C7	H20	106.741	H21	C8	H22	106.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.252
4	C	-0.252
5	C	-0.252
6	C	-0.252
7	C	-0.252
8	C	-0.252
9	H	0.118
10	H	0.118
11	H	0.128
12	H	0.127
13	H	0.128
14	H	0.127
15	H	0.128
16	H	0.127
17	H	0.128
18	H	0.127
19	H	0.128
20	H	0.127
21	H	0.128
22	H	0.127

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	-52.259	0.000	0.000
y	0.000	-52.259	0.000
z	0.000	0.000	-52.421

Traceless
	x	y	z
x	0.081	0.000	0.000
y	0.000	0.081	0.000
z	0.000	0.000	-0.162

Polar
3z²-r²	-0.324
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	11.268	0.000	0.000
y	0.000	11.268	0.000
z	0.000	0.000	11.255

<r²> (average value of r²) Å²

<r²>	236.010
(<r²>)^1/2	15.363

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)