CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-313.392751
Energy at 298.15K	-313.410132
HF Energy	-313.392751
Nuclear repulsion energy	412.100100

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2949	0.00
2	A₁	3046	2941	0.00
3	A₁	3029	2924	0.00
4	A₁	1533	1480	0.00
5	A₁	1362	1315	0.00
6	A₁	1268	1224	0.00
7	A₁	1030	995	0.00
8	A₁	933	900	0.00
9	A₁	790	763	0.00
10	A₁	638	616	0.00
11	A₁	69	67	0.00
12	A₂	3069	2963	1.93
13	A₂	3044	2939	188.02
14	A₂	3020	2916	25.01
15	A₂	1506	1454	3.36
16	A₂	1381	1334	0.03
17	A₂	1144	1104	0.00
18	A₂	998	964	1.59
19	A₂	804	776	0.26
20	A₂	796	768	0.63
21	E	3076	2969	106.16
21	E	3076	2969	106.19
22	E	3050	2944	3.71
22	E	3050	2944	3.71
23	E	3035	2930	87.58
23	E	3035	2930	87.61
24	E	3022	2918	0.66
24	E	3022	2918	0.66
25	E	1511	1459	9.51
25	E	1511	1459	9.51
26	E	1491	1439	0.04
26	E	1491	1439	0.04
27	E	1391	1343	0.06
27	E	1391	1343	0.06
28	E	1355	1308	0.00
28	E	1355	1308	0.00
29	E	1345	1298	0.01
29	E	1345	1298	0.01
30	E	1300	1255	3.94
30	E	1300	1255	3.94
31	E	1263	1219	0.06
31	E	1263	1219	0.06
32	E	1169	1129	0.04
32	E	1169	1129	0.04
33	E	1122	1083	0.02
33	E	1122	1083	0.02
34	E	1061	1024	0.00
34	E	1061	1024	0.00
35	E	964	931	0.00
35	E	964	931	0.00
36	E	873	843	2.19
36	E	873	843	2.19
37	E	831	803	0.51
37	E	831	803	0.51
38	E	510	492	0.00
38	E	510	492	0.00
39	E	380	366	0.06
39	E	380	366	0.06
40	E	283	273	0.00
40	E	283	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45285.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 43718.8 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/TZVP

A	B	C
0.08120	0.07823	0.07823

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.297
C2	0.000	0.000	-1.297
C3	-0.033	1.448	0.777
C4	1.271	-0.696	0.777
C5	-1.238	-0.752	0.777
C6	0.033	1.448	-0.777
C7	-1.271	-0.696	-0.777
C8	1.238	-0.752	-0.777
H9	0.000	0.000	2.390
H10	0.000	0.000	-2.390
H11	0.803	2.012	1.199
H12	-0.946	1.939	1.125
H13	1.341	-1.702	1.199
H14	2.152	-0.151	1.125
H15	-2.144	-0.310	1.199
H16	-1.207	-1.789	1.125
H17	-0.803	2.012	-1.199
H18	0.946	1.939	-1.125
H19	-1.341	-1.702	-1.199
H20	-2.152	-0.151	-1.125
H21	2.144	-0.310	-1.199
H22	1.207	-1.789	-1.125

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		2.5930	1.5388	1.5388	1.5388	2.5295	2.5295	2.5295	1.0934	3.6864	2.1685	2.1644	2.1685	2.1644	2.1685	2.1644	3.3049	3.2433	3.3049	3.2433	3.3049	3.2433
C2	2.5930		2.5295	2.5295	2.5295	1.5388	1.5388	1.5388	3.6864	1.0934	3.3049	3.2433	3.3049	3.2433	3.3049	3.2433	2.1685	2.1644	2.1685	2.1644	2.1685	2.1644
C3	1.5388	2.5295		2.5089	2.5089	1.5558	2.9231	2.9788	2.1677	3.4827	1.0931	1.0934	3.4620	2.7298	2.7799	3.4606	2.1951	2.1948	3.9419	3.2661	3.4260	3.9536
C4	1.5388	2.5295	2.5089		2.5089	2.9231	2.9788	1.5558	2.1677	3.4827	2.7799	3.4606	1.0931	1.0934	3.4620	2.7298	3.9419	3.2661	3.4260	3.9536	2.1951	2.1948
C5	1.5388	2.5295	2.5089	2.5089		2.9788	1.5558	2.9231	2.1677	3.4827	3.4620	2.7298	2.7799	3.4606	1.0931	1.0934	3.4260	3.9536	2.1951	2.1948	3.9419	3.2661
C6	2.5295	1.5388	1.5558	2.9231	2.9788		2.5089	2.5089	3.4827	2.1677	2.1951	2.1948	3.9419	3.2661	3.4260	3.9536	1.0931	1.0934	3.4620	2.7298	2.7799	3.4606
C7	2.5295	1.5388	2.9231	2.9788	1.5558	2.5089		2.5089	3.4827	2.1677	3.9419	3.2661	3.4260	3.9536	2.1951	2.1948	2.7799	3.4606	1.0931	1.0934	3.4620	2.7298
C8	2.5295	1.5388	2.9788	1.5558	2.9231	2.5089	2.5089		3.4827	2.1677	3.4260	3.9536	2.1951	2.1948	3.9419	3.2661	3.4620	2.7298	2.7799	3.4606	1.0931	1.0934
H9	1.0934	3.6864	2.1677	2.1677	2.1677	3.4827	3.4827	3.4827		4.7799	2.4719	2.5010	2.4719	2.5010	2.4719	2.5010	4.1924	4.1243	4.1924	4.1243	4.1924	4.1243
H10	3.6864	1.0934	3.4827	3.4827	3.4827	2.1677	2.1677	2.1677	4.7799		4.1924	4.1243	4.1924	4.1243	4.1924	4.1243	2.4719	2.5010	2.4719	2.5010	2.4719	2.5010
H11	2.1685	3.3049	1.0931	2.7799	3.4620	2.1951	3.9419	3.4260	2.4719	4.1924		1.7519	3.7522	2.5500	3.7522	4.2999	2.8871	2.3300	4.9134	4.3376	3.5979	4.4732
H12	2.1644	3.2433	1.0934	3.4606	2.7298	2.1948	3.2661	3.9536	2.5010	4.1243	1.7519		4.2999	3.7370	2.5500	3.7370	2.3300	2.9393	4.3376	3.2995	4.4732	4.8572
H13	2.1685	3.3049	3.4620	1.0931	2.7799	3.9419	3.4260	2.1951	2.4719	4.1924	3.7522	4.2999		1.7519	3.7522	2.5500	4.9134	4.3376	3.5980	4.4732	2.8871	2.3300
H14	2.1644	3.2433	2.7298	1.0934	3.4606	3.2661	3.9536	2.1948	2.5010	4.1243	2.5500	3.7370	1.7519		4.2999	3.7370	4.3376	3.2995	4.4732	4.8572	2.3300	2.9393
H15	2.1685	3.3049	2.7799	3.4620	1.0931	3.4260	2.1951	3.9419	2.4719	4.1924	3.7522	2.5500	3.7522	4.2999		1.7519	3.5979	4.4732	2.8871	2.3300	4.9134	4.3376
H16	2.1644	3.2433	3.4606	2.7298	1.0934	3.9536	2.1948	3.2661	2.5010	4.1243	4.2999	3.7370	2.5500	3.7370	1.7519		4.4732	4.8572	2.3300	2.9393	4.3376	3.2995
H17	3.3049	2.1685	2.1951	3.9419	3.4260	1.0931	2.7799	3.4620	4.1924	2.4719	2.8871	2.3300	4.9134	4.3376	3.5979	4.4732		1.7519	3.7522	2.5500	3.7522	4.2999
H18	3.2433	2.1644	2.1948	3.2661	3.9536	1.0934	3.4606	2.7298	4.1243	2.5010	2.3300	2.9393	4.3376	3.2995	4.4732	4.8572	1.7519		4.2999	3.7370	2.5500	3.7370
H19	3.3049	2.1685	3.9419	3.4260	2.1951	3.4620	1.0931	2.7799	4.1924	2.4719	4.9134	4.3376	3.5980	4.4732	2.8871	2.3300	3.7522	4.2999		1.7519	3.7522	2.5500
H20	3.2433	2.1644	3.2661	3.9536	2.1948	2.7298	1.0934	3.4606	4.1243	2.5010	4.3376	3.2995	4.4732	4.8572	2.3300	2.9393	2.5500	3.7370	1.7519		4.2999	3.7370
H21	3.3049	2.1685	3.4260	2.1951	3.9419	2.7799	3.4620	1.0931	4.1924	2.4719	3.5979	4.4732	2.8871	2.3300	4.9134	4.3376	3.7522	2.5500	3.7522	4.2999		1.7519
H22	3.2433	2.1644	3.9536	2.1948	3.2661	3.4606	2.7298	1.0934	4.1243	2.5010	4.4732	4.8572	2.3300	2.9393	4.3376	3.2995	4.2999	3.7370	2.5500	3.7370	1.7519

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	109.650	C1	C3	H11	109.799
C1	C3	H12	109.459	C1	C4	C8	109.650
C1	C4	H13	109.799	C1	C4	H14	109.459
C1	C5	C7	109.650	C1	C5	H15	109.799
C1	C5	H17	72.430	C2	C6	C3	109.650
C2	C6	H17	109.799	C2	C6	H18	109.459
C2	C7	C5	109.650	C2	C7	H19	109.799
C2	C7	H20	109.459	C2	C8	C4	109.650
C2	C8	H21	109.799	C2	C8	H22	109.459
C3	C1	C4	109.219	C3	C1	C5	109.219
C3	C1	H9	109.723	C3	C6	H17	110.714
C3	C6	H18	110.671	C4	C1	C5	109.219
C4	C1	H9	109.723	C4	C8	H21	110.714
C4	C8	H22	110.671	C5	C1	H9	109.723
C5	C7	H19	110.714	C5	C7	H20	110.671
C6	C2	C7	109.219	C6	C2	C8	109.219
C6	C2	H10	109.723	C6	C3	H11	110.714
C6	C3	H12	110.671	C7	C2	C8	109.219
C7	C2	H10	109.723	C7	C5	H15	110.714
C7	C5	H16	110.671	C8	C2	H10	109.723
C8	C4	H13	110.714	C8	C4	H14	110.671
H11	C3	H12	106.496	H13	C4	H14	106.496
H15	C5	H16	106.496	H17	C6	H18	106.496
H19	C7	H20	106.496	H21	C8	H22	106.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	C	-0.315
4	C	-0.315
5	C	-0.315
6	C	-0.315
7	C	-0.315
8	C	-0.315
9	H	0.155
10	H	0.155
11	H	0.125
12	H	0.127
13	H	0.125
14	H	0.127
15	H	0.125
16	H	0.127
17	H	0.125
18	H	0.127
19	H	0.125
20	H	0.127
21	H	0.125
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	-52.409	0.000	0.000
y	0.000	-52.409	0.000
z	0.000	0.000	-52.586

Traceless
	x	y	z
x	0.088	0.000	0.000
y	0.000	0.088	0.000
z	0.000	0.000	-0.177

Polar
3z²-r²	-0.354
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	12.764	0.000	0.000
y	0.000	12.764	0.000
z	0.000	0.000	12.828

<r²> (average value of r²) Å²

<r²>	233.962
(<r²>)^1/2	15.296

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

using model chemistry: B3LYP/TZVP

States and conformations

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

using model chemistry: B3LYP/TZVP

States and conformations

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