CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-313.400256
Energy at 298.15K	-313.417640
HF Energy	-313.400256
Nuclear repulsion energy	412.501184

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2949	0.00
2	A₁	3038	2940	0.00
3	A₁	3022	2924	0.00
4	A₁	1529	1479	0.00
5	A₁	1357	1313	0.00
6	A₁	1267	1226	0.00
7	A₁	1029	995	0.00
8	A₁	930	900	0.00
9	A₁	789	763	0.00
10	A₁	637	617	0.00
11	A₁	70	67	0.00
12	A₂	3062	2963	2.26
13	A₂	3037	2939	187.50
14	A₂	3014	2916	20.90
15	A₂	1504	1455	3.38
16	A₂	1379	1334	0.14
17	A₂	1139	1102	0.00
18	A₂	997	964	1.42
19	A₂	802	776	0.18
20	A₂	795	769	0.52
21	E	3069	2969	105.92
21	E	3069	2969	105.96
22	E	3042	2943	5.37
22	E	3042	2943	5.37
23	E	3029	2930	86.20
23	E	3029	2930	86.24
24	E	3016	2918	0.74
24	E	3016	2918	0.73
25	E	1508	1459	8.49
25	E	1508	1459	8.50
26	E	1489	1441	0.03
26	E	1489	1441	0.03
27	E	1388	1343	0.00
27	E	1388	1343	0.00
28	E	1353	1309	0.00
28	E	1353	1309	0.00
29	E	1342	1298	0.01
29	E	1342	1298	0.01
30	E	1296	1254	3.32
30	E	1296	1254	3.32
31	E	1260	1219	0.06
31	E	1260	1219	0.06
32	E	1163	1125	0.01
32	E	1163	1125	0.01
33	E	1120	1083	0.01
33	E	1120	1083	0.01
34	E	1059	1025	0.00
34	E	1059	1025	0.00
35	E	963	932	0.00
35	E	963	932	0.00
36	E	872	844	1.81
36	E	872	844	1.81
37	E	831	804	0.42
37	E	831	804	0.42
38	E	510	493	0.00
38	E	510	493	0.00
39	E	378	366	0.04
39	E	378	366	0.04
40	E	282	273	0.00
40	E	282	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45192.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 43723.3 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/aug-cc-pVTZ

A	B	C
0.08136	0.07837	0.07837

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

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	-1.190	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.295	-0.626	-0.767
C8	1.190	-0.808	-0.767
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.034	1.172
H12	-1.041	1.933	1.204
H13	1.394	-1.653	1.172
H14	2.195	-0.065	1.204
H15	-2.129	-0.381	1.172
H16	-1.154	-1.868	1.204
H17	-0.735	2.034	-1.172
H18	1.041	1.933	-1.204
H19	-1.394	-1.653	-1.172
H20	-2.195	-0.065	-1.204
H21	2.129	-0.381	-1.172
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		2.5811	1.5306	1.5306	1.5306	2.5102	2.5102	2.5102	1.1073	3.6885	2.1661	2.1976	2.1661	2.1976	2.1661	2.1976	3.2773	3.3237	3.2773	3.3237	3.2773	3.3237
C2	2.5811		2.5102	2.5102	2.5102	1.5306	1.5306	1.5306	3.6885	1.1073	3.2773	3.3237	3.2773	3.3237	3.2773	3.3237	2.1661	2.1976	2.1661	2.1976	2.1661	2.1976
C3	1.5306	2.5102		2.4910	2.4910	1.5480	2.8306	3.0095	2.1745	3.4762	1.1087	1.1475	3.4563	2.7803	2.7485	3.4927	2.1247	2.3343	3.8670	3.2406	3.4705	4.0471
C4	1.5306	2.5102	2.4910		2.4910	2.8306	3.0095	1.5480	2.1745	3.4762	2.7485	3.4927	1.1087	1.1475	3.4563	2.7803	3.8670	3.2406	3.4705	4.0471	2.1247	2.3343
C5	1.5306	2.5102	2.4910	2.4910		3.0095	1.5480	2.8306	2.1745	3.4762	3.4563	2.7803	2.7485	3.4927	1.1087	1.1475	3.4705	4.0471	2.1247	2.3343	3.8670	3.2406
C6	2.5102	1.5306	1.5480	2.8306	3.0095		2.4910	2.4910	3.4762	2.1745	2.1247	2.3343	3.8670	3.2406	3.4705	4.0471	1.1087	1.1475	3.4563	2.7803	2.7485	3.4927
C7	2.5102	1.5306	2.8306	3.0095	1.5480	2.4910		2.4910	3.4762	2.1745	3.8670	3.2406	3.4705	4.0471	2.1247	2.3343	2.7485	3.4927	1.1087	1.1475	3.4563	2.7803
C8	2.5102	1.5306	3.0095	1.5480	2.8306	2.4910	2.4910		3.4762	2.1745	3.4705	4.0471	2.1247	2.3343	3.8670	3.2406	3.4563	2.7803	2.7485	3.4927	1.1087	1.1475
H9	1.1073	3.6885	2.1745	2.1745	2.1745	3.4762	3.4762	3.4762		4.7958	2.4862	2.4993	2.4862	2.4993	2.4862	2.4993	4.1737	4.2189	4.1737	4.2189	4.1737	4.2189
H10	3.6885	1.1073	3.4762	3.4762	3.4762	2.1745	2.1745	2.1745	4.7958		4.1737	4.2189	4.1737	4.2189	4.1737	4.2189	2.4862	2.4993	2.4862	2.4993	2.4862	2.4993
H11	2.1661	3.2773	1.1087	2.7485	3.4563	2.1247	3.8670	3.4705	2.4862	4.1737		1.7791	3.7461	2.5574	3.7461	4.3357	2.7661	2.3979	4.8603	4.3170	3.6425	4.5882
H12	2.1976	3.3237	1.1475	3.4927	2.7803	2.3343	3.2406	4.0471	2.4993	4.2189	1.7791		4.3357	3.8035	2.5574	3.8035	2.3979	3.1841	4.3170	3.3358	4.5882	5.0074
H13	2.1661	3.2773	3.4563	1.1087	2.7485	3.8670	3.4705	2.1247	2.4862	4.1737	3.7461	4.3357		1.7791	3.7461	2.5574	4.8603	4.3170	3.6425	4.5882	2.7661	2.3979
H14	2.1976	3.3237	2.7803	1.1475	3.4927	3.2406	4.0471	2.3343	2.4993	4.2189	2.5574	3.8035	1.7791		4.3357	3.8035	4.3170	3.3358	4.5882	5.0074	2.3979	3.1841
H15	2.1661	3.2773	2.7485	3.4563	1.1087	3.4705	2.1247	3.8670	2.4862	4.1737	3.7461	2.5574	3.7461	4.3357		1.7791	3.6425	4.5882	2.7661	2.3979	4.8603	4.3170
H16	2.1976	3.3237	3.4927	2.7803	1.1475	4.0471	2.3343	3.2406	2.4993	4.2189	4.3357	3.8035	2.5574	3.8035	1.7791		4.5882	5.0074	2.3979	3.1841	4.3170	3.3358
H17	3.2773	2.1661	2.1247	3.8670	3.4705	1.1087	2.7485	3.4563	4.1737	2.4862	2.7661	2.3979	4.8603	4.3170	3.6425	4.5882		1.7791	3.7461	2.5574	3.7461	4.3357
H18	3.3237	2.1976	2.3343	3.2406	4.0471	1.1475	3.4927	2.7803	4.2189	2.4993	2.3979	3.1841	4.3170	3.3358	4.5882	5.0074	1.7791		4.3357	3.8035	2.5574	3.8035
H19	3.2773	2.1661	3.8670	3.4705	2.1247	3.4563	1.1087	2.7485	4.1737	2.4862	4.8603	4.3170	3.6425	4.5882	2.7661	2.3979	3.7461	4.3357		1.7791	3.7461	2.5574
H20	3.3237	2.1976	3.2406	4.0471	2.3343	2.7803	1.1475	3.4927	4.2189	2.4993	4.3170	3.3358	4.5882	5.0074	2.3979	3.1841	2.5574	3.8035	1.7791		4.3357	3.8035
H21	3.2773	2.1661	3.4705	2.1247	3.8670	2.7485	3.4563	1.1087	4.1737	2.4862	3.6425	4.5882	2.7661	2.3979	4.8603	4.3170	3.7461	2.5574	3.7461	4.3357		1.7791
H22	3.3237	2.1976	4.0471	2.3343	3.2406	3.4927	2.7803	1.1475	4.2189	2.4993	4.5882	5.0074	2.3979	3.1841	4.3170	3.3358	4.3357	3.8035	2.5574	3.8035	1.7791

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	109.270
C1	C3	H12	109.462	C1	C4	C8	109.250
C1	C4	H13	109.270	C1	C4	H14	109.462
C1	C5	C7	109.250	C1	C5	H15	109.270
C1	C5	H17	69.928	C2	C6	C3	109.250
C2	C6	H17	109.270	C2	C6	H18	109.462
C2	C7	C5	109.250	C2	C7	H19	109.270
C2	C7	H20	109.462	C2	C8	C4	109.250
C2	C8	H21	109.270	C2	C8	H22	109.462
C3	C1	C4	108.927	C3	C1	C5	108.927
C3	C1	H9	110.010	C3	C6	H17	105.003
C3	C6	H18	119.251	C4	C1	C5	108.927
C4	C1	H9	110.010	C4	C8	H21	105.003
C4	C8	H22	119.251	C5	C1	H9	110.010
C5	C7	H19	105.003	C5	C7	H20	119.251
C6	C2	C7	108.927	C6	C2	C8	108.927
C6	C2	H10	110.010	C6	C3	H11	105.003
C6	C3	H12	119.251	C7	C2	C8	108.927
C7	C2	H10	110.010	C7	C5	H15	105.003
C7	C5	H16	119.251	C8	C2	H10	110.010
C8	C4	H13	105.003	C8	C4	H14	119.251
H11	C3	H12	104.083	H13	C4	H14	104.083
H15	C5	H16	104.083	H17	C6	H18	104.083
H19	C7	H20	104.083	H21	C8	H22	104.083

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.482
2	C	0.482
3	C	-0.670
4	C	-0.670
5	C	-0.670
6	C	-0.670
7	C	-0.670
8	C	-0.670
9	H	0.355
10	H	0.355
11	H	0.220
12	H	0.172
13	H	0.220
14	H	0.172
15	H	0.220
16	H	0.172
17	H	0.220
18	H	0.172
19	H	0.220
20	H	0.172
21	H	0.220
22	H	0.172

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	-52.417	0.000	0.000
y	0.000	-52.417	0.000
z	0.000	0.000	-52.582

Traceless
	x	y	z
x	0.082	0.000	0.000
y	0.000	0.082	0.000
z	0.000	0.000	-0.164

Polar
3z²-r²	-0.329
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	13.166	0.000	0.000
y	0.000	13.167	0.000
z	0.000	0.000	13.402

<r²> (average value of r²) Å²

<r²>	233.579
(<r²>)^1/2	15.283

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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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