CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-313.421741
Energy at 298.15K	-313.439110
HF Energy	-313.421741
Nuclear repulsion energy	412.557888

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2953	0.00
2	A₁	3039	2944	0.00
3	A₁	3022	2928	0.00
4	A₁	1529	1481	0.00
5	A₁	1358	1315	0.00
6	A₁	1267	1227	0.00
7	A₁	1030	998	0.00
8	A₁	932	902	0.00
9	A₁	790	765	0.00
10	A₁	638	618	0.00
11	A₁	69	67	0.00
12	A₂	3062	2966	1.84
13	A₂	3037	2942	186.44
14	A₂	3014	2920	22.36
15	A₂	1504	1457	3.17
16	A₂	1380	1337	0.14
17	A₂	1139	1104	0.00
18	A₂	998	966	1.36
19	A₂	803	778	0.17
20	A₂	796	771	0.56
21	E	3068	2973	105.01
21	E	3068	2973	104.97
22	E	3042	2948	4.23
22	E	3042	2948	4.23
23	E	3028	2934	87.02
23	E	3028	2934	86.99
24	E	3016	2922	0.61
24	E	3016	2922	0.61
25	E	1508	1461	8.34
25	E	1508	1461	8.35
26	E	1489	1443	0.02
26	E	1489	1443	0.02
27	E	1389	1346	0.01
27	E	1389	1346	0.01
28	E	1353	1311	0.00
28	E	1353	1311	0.00
29	E	1342	1300	0.01
29	E	1342	1300	0.01
30	E	1297	1256	3.41
30	E	1297	1256	3.41
31	E	1261	1222	0.05
31	E	1261	1222	0.05
32	E	1164	1128	0.01
32	E	1164	1128	0.01
33	E	1121	1086	0.01
33	E	1121	1086	0.01
34	E	1060	1027	0.00
34	E	1060	1027	0.00
35	E	964	934	0.00
35	E	964	934	0.00
36	E	873	846	1.83
36	E	873	846	1.83
37	E	831	805	0.46
37	E	831	805	0.46
38	E	511	495	0.00
38	E	511	495	0.00
39	E	378	366	0.03
39	E	378	366	0.03
40	E	282	273	0.00
40	E	282	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45203.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 43793.3 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 B3LYP/cc-pVQZ

A	B	C
0.08138	0.07838	0.07838

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.105	1.434	0.767
C4	1.295	-0.626	0.767
C5	-1.189	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.295	-0.626	-0.767
C8	1.189	-0.808	-0.767
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.034	1.171
H12	-1.041	1.933	1.204
H13	1.394	-1.653	1.171
H14	2.195	-0.065	1.204
H15	-2.129	-0.381	1.171
H16	-1.154	-1.868	1.204
H17	-0.735	2.034	-1.171
H18	1.041	1.933	-1.204
H19	-1.394	-1.653	-1.171
H20	-2.195	-0.065	-1.204
H21	2.129	-0.381	-1.171
H22	1.154	-1.868	-1.204

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		2.5810	1.5305	1.5305	1.5305	2.5101	2.5101	2.5101	1.1072	3.6882	2.1659	2.1975	2.1659	2.1975	2.1659	2.1975	3.2769	3.3236	3.2769	3.3236	3.2769	3.3236
C2	2.5810		2.5101	2.5101	2.5101	1.5305	1.5305	1.5305	3.6882	1.1072	3.2769	3.3236	3.2769	3.3236	3.2769	3.3236	2.1659	2.1975	2.1659	2.1975	2.1659	2.1975
C3	1.5305	2.5101		2.4908	2.4908	1.5479	2.8304	3.0094	2.1744	3.4759	1.1085	1.1474	3.4560	2.7802	2.7483	3.4925	2.1242	2.3343	3.8665	3.2403	3.4702	4.0469
C4	1.5305	2.5101	2.4908		2.4908	2.8304	3.0094	1.5479	2.1744	3.4759	2.7483	3.4925	1.1085	1.1474	3.4560	2.7802	3.8665	3.2403	3.4702	4.0469	2.1242	2.3343
C5	1.5305	2.5101	2.4908	2.4908		3.0094	1.5479	2.8304	2.1744	3.4759	3.4560	2.7802	2.7483	3.4925	1.1085	1.1474	3.4702	4.0469	2.1242	2.3343	3.8665	3.2403
C6	2.5101	1.5305	1.5479	2.8304	3.0094		2.4908	2.4908	3.4759	2.1744	2.1242	2.3343	3.8665	3.2403	3.4702	4.0469	1.1085	1.1474	3.4560	2.7802	2.7483	3.4925
C7	2.5101	1.5305	2.8304	3.0094	1.5479	2.4908		2.4908	3.4759	2.1744	3.8665	3.2403	3.4702	4.0469	2.1242	2.3343	2.7483	3.4925	1.1085	1.1474	3.4560	2.7802
C8	2.5101	1.5305	3.0094	1.5479	2.8304	2.4908	2.4908		3.4759	2.1744	3.4702	4.0469	2.1242	2.3343	3.8665	3.2403	3.4560	2.7802	2.7483	3.4925	1.1085	1.1474
H9	1.1072	3.6882	2.1744	2.1744	2.1744	3.4759	3.4759	3.4759		4.7954	2.4861	2.4991	2.4861	2.4991	2.4861	2.4991	4.1732	4.2186	4.1732	4.2186	4.1732	4.2186
H10	3.6882	1.1072	3.4759	3.4759	3.4759	2.1744	2.1744	2.1744	4.7954		4.1732	4.2186	4.1732	4.2186	4.1732	4.2186	2.4861	2.4991	2.4861	2.4991	2.4861	2.4991
H11	2.1659	3.2769	1.1085	2.7483	3.4560	2.1242	3.8665	3.4702	2.4861	4.1732		1.7788	3.7458	2.5573	3.7458	4.3353	2.7653	2.3977	4.8597	4.3165	3.6421	4.5879
H12	2.1975	3.3236	1.1474	3.4925	2.7802	2.3343	3.2403	4.0469	2.4991	4.2186	1.7788		4.3353	3.8033	2.5573	3.8033	2.3977	3.1841	4.3165	3.3357	4.5879	5.0072
H13	2.1659	3.2769	3.4560	1.1085	2.7483	3.8665	3.4702	2.1242	2.4861	4.1732	3.7458	4.3353		1.7788	3.7458	2.5573	4.8597	4.3165	3.6421	4.5879	2.7653	2.3977
H14	2.1975	3.3236	2.7802	1.1474	3.4925	3.2403	4.0469	2.3343	2.4991	4.2186	2.5573	3.8033	1.7788		4.3353	3.8033	4.3165	3.3357	4.5879	5.0072	2.3977	3.1841
H15	2.1659	3.2769	2.7483	3.4560	1.1085	3.4702	2.1242	3.8665	2.4861	4.1732	3.7458	2.5573	3.7458	4.3353		1.7788	3.6421	4.5879	2.7653	2.3977	4.8597	4.3165
H16	2.1975	3.3236	3.4925	2.7802	1.1474	4.0469	2.3343	3.2403	2.4991	4.2186	4.3353	3.8033	2.5573	3.8033	1.7788		4.5879	5.0072	2.3977	3.1841	4.3165	3.3357
H17	3.2769	2.1659	2.1242	3.8665	3.4702	1.1085	2.7483	3.4560	4.1732	2.4861	2.7653	2.3977	4.8597	4.3165	3.6421	4.5879		1.7788	3.7458	2.5573	3.7458	4.3353
H18	3.3236	2.1975	2.3343	3.2403	4.0469	1.1474	3.4925	2.7802	4.2186	2.4991	2.3977	3.1841	4.3165	3.3357	4.5879	5.0072	1.7788		4.3353	3.8033	2.5573	3.8033
H19	3.2769	2.1659	3.8665	3.4702	2.1242	3.4560	1.1085	2.7483	4.1732	2.4861	4.8597	4.3165	3.6421	4.5879	2.7653	2.3977	3.7458	4.3353		1.7788	3.7458	2.5573
H20	3.3236	2.1975	3.2403	4.0469	2.3343	2.7802	1.1474	3.4925	4.2186	2.4991	4.3165	3.3357	4.5879	5.0072	2.3977	3.1841	2.5573	3.8033	1.7788		4.3353	3.8033
H21	3.2769	2.1659	3.4702	2.1242	3.8665	2.7483	3.4560	1.1085	4.1732	2.4861	3.6421	4.5879	2.7653	2.3977	4.8597	4.3165	3.7458	2.5573	3.7458	4.3353		1.7788
H22	3.3236	2.1975	4.0469	2.3343	3.2403	3.4925	2.7802	1.1474	4.2186	2.4991	4.5879	5.0072	2.3977	3.1841	4.3165	3.3357	4.3353	3.8033	2.5573	3.8033	1.7788

picture of Bicyclo[2.2.2]octane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.250	C1	C3	H11	109.274
C1	C3	H12	109.461	C1	C4	C8	109.250
C1	C4	H13	109.274	C1	C4	H14	109.460
C1	C5	C7	109.250	C1	C5	H15	109.274
C1	C5	H17	69.922	C2	C6	C3	109.250
C2	C6	H17	109.274	C2	C6	H18	109.461
C2	C7	C5	109.250	C2	C7	H19	109.274
C2	C7	H20	109.460	C2	C8	C4	109.250
C2	C8	H21	109.274	C2	C8	H22	109.461
C3	C1	C4	108.926	C3	C1	C5	108.926
C3	C1	H9	110.011	C3	C6	H17	104.992
C3	C6	H18	119.260	C4	C1	C5	108.926
C4	C1	H9	110.011	C4	C8	H21	104.992
C4	C8	H22	119.260	C5	C1	H9	110.011
C5	C7	H19	104.992	C5	C7	H20	119.260
C6	C2	C7	108.926	C6	C2	C8	108.926
C6	C2	H10	110.011	C6	C3	H11	104.992
C6	C3	H12	119.260	C7	C2	C8	108.926
C7	C2	H10	110.011	C7	C5	H15	104.992
C7	C5	H16	119.260	C8	C2	H10	110.011
C8	C4	H13	104.992	C8	C4	H14	119.260
H11	C3	H12	104.082	H13	C4	H14	104.082
H15	C5	H16	104.082	H17	C6	H18	104.082
H19	C7	H20	104.082	H21	C8	H22	104.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.191
8	C	-0.191
9	H	0.096
10	H	0.096
11	H	0.075
12	H	0.076
13	H	0.075
14	H	0.076
15	H	0.075
16	H	0.076
17	H	0.075
18	H	0.076
19	H	0.075
20	H	0.076
21	H	0.075
22	H	0.076

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	-52.354	0.000	0.000
y	0.000	-52.354	0.000
z	0.000	0.000	-52.516

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	13.018	0.000	0.000
y	0.000	13.018	0.000
z	0.000	0.000	13.180

<r²> (average value of r²) Å²

<r²>	233.496
(<r²>)^1/2	15.281

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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