CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-313.189231
Energy at 298.15K	-313.206381
HF Energy	-313.189231
Nuclear repulsion energy	408.935151

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2978	2970	0.00
2	A₁	2968	2960	0.00
3	A₁	2953	2945	0.00
4	A₁	1493	1489	0.00
5	A₁	1315	1312	0.00
6	A₁	1232	1229	0.00
7	A₁	992	989	0.00
8	A₁	908	905	0.00
9	A₁	761	759	0.00
10	A₁	618	617	0.00
11	A₁	77	76	0.00
12	A₂	2991	2983	1.61
13	A₂	2967	2960	199.72
14	A₂	2945	2938	21.76
15	A₂	1469	1465	2.40
16	A₂	1339	1336	0.34
17	A₂	1112	1110	0.00
18	A₂	968	965	1.61
19	A₂	783	781	0.02
20	A₂	768	766	0.80
21	E	2998	2990	112.39
21	E	2998	2990	112.34
22	E	2972	2964	4.09
22	E	2972	2964	4.09
23	E	2959	2952	91.68
23	E	2959	2952	91.71
24	E	2947	2940	0.53
24	E	2947	2940	0.53
25	E	1472	1469	7.95
25	E	1472	1469	7.94
26	E	1454	1450	0.03
26	E	1454	1450	0.03
27	E	1349	1346	0.01
27	E	1349	1346	0.01
28	E	1313	1310	0.00
28	E	1313	1310	0.00
29	E	1299	1296	0.01
29	E	1299	1296	0.01
30	E	1255	1252	3.68
30	E	1255	1252	3.68
31	E	1224	1221	0.03
31	E	1224	1221	0.03
32	E	1138	1135	0.05
32	E	1138	1135	0.05
33	E	1089	1086	0.01
33	E	1089	1086	0.01
34	E	1011	1009	0.03
34	E	1011	1009	0.03
35	E	928	926	0.00
35	E	928	926	0.00
36	E	841	839	2.28
36	E	841	839	2.27
37	E	805	803	0.21
37	E	805	803	0.21
38	E	496	494	0.00
38	E	496	494	0.00
39	E	370	369	0.08
39	E	370	369	0.08
40	E	275	275	0.00
40	E	275	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44011.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 43901.7 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 BLYP/TZVP

A	B	C
0.07993	0.07699	0.07699

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

Geometric Data calculated at BLYP/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.307
C2	0.000	0.000	-1.307
C3	-0.024	1.460	0.784
C4	1.277	-0.709	0.784
C5	-1.252	-0.751	0.784
C6	0.024	1.460	-0.784
C7	-1.277	-0.709	-0.784
C8	1.252	-0.751	-0.784
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.828	2.018	1.199
H12	-0.933	1.964	1.144
H13	1.333	-1.726	1.199
H14	2.168	-0.174	1.144
H15	-2.161	-0.292	1.199
H16	-1.234	-1.790	1.144
H17	-0.828	2.018	-1.199
H18	0.933	1.964	-1.144
H19	-1.333	-1.726	-1.199
H20	-2.168	-0.174	-1.144
H21	2.161	-0.292	-1.199
H22	1.234	-1.790	-1.144

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		2.6131	1.5511	1.5511	1.5511	2.5501	2.5501	2.5501	1.0999	3.7130	2.1835	2.1807	2.1835	2.1807	2.1835	2.1807	3.3219	3.2763	3.3219	3.2763	3.3219	3.2763
C2	2.6131		2.5501	2.5501	2.5501	1.5511	1.5511	1.5511	3.7130	1.0999	3.3219	3.2763	3.3219	3.2763	3.3219	3.2763	2.1835	2.1807	2.1835	2.1807	2.1835	2.1807
C3	1.5511	2.5501		2.5295	2.5295	1.5686	2.9551	2.9963	2.1830	3.5087	1.0996	1.0999	3.4879	2.7576	2.7945	3.4871	2.2112	2.2108	3.9745	3.3139	3.4321	3.9833
C4	1.5511	2.5501	2.5295		2.5295	2.9551	2.9963	1.5686	2.1830	3.5087	2.7945	3.4871	1.0996	1.0999	3.4879	2.7576	3.9745	3.3139	3.4321	3.9833	2.2112	2.2108
C5	1.5511	2.5501	2.5295	2.5295		2.9963	1.5686	2.9551	2.1830	3.5087	3.4879	2.7576	2.7945	3.4871	1.0996	1.0999	3.4321	3.9833	2.2112	2.2108	3.9745	3.3139
C6	2.5501	1.5511	1.5686	2.9551	2.9963		2.5295	2.5295	3.5087	2.1830	2.2112	2.2108	3.9745	3.3139	3.4321	3.9833	1.0996	1.0999	3.4879	2.7576	2.7945	3.4871
C7	2.5501	1.5511	2.9551	2.9963	1.5686	2.5295		2.5295	3.5087	2.1830	3.9745	3.3139	3.4321	3.9833	2.2112	2.2108	2.7945	3.4871	1.0996	1.0999	3.4879	2.7576
C8	2.5501	1.5511	2.9963	1.5686	2.9551	2.5295	2.5295		3.5087	2.1830	3.4321	3.9833	2.2112	2.2108	3.9745	3.3139	3.4879	2.7576	2.7945	3.4871	1.0996	1.0999
H9	1.0999	3.7130	2.1830	2.1830	2.1830	3.5087	3.5087	3.5087		4.8129	2.4926	2.5145	2.4926	2.5145	2.4926	2.5145	4.2139	4.1635	4.2139	4.1635	4.2139	4.1635
H10	3.7130	1.0999	3.5087	3.5087	3.5087	2.1830	2.1830	2.1830	4.8129		4.2139	4.1635	4.2139	4.1635	4.2139	4.1635	2.4926	2.5145	2.4926	2.5145	2.4926	2.5145
H11	2.1835	3.3219	1.0996	2.7945	3.4879	2.2112	3.9745	3.4321	2.4926	4.2139		1.7626	3.7773	2.5693	3.7773	4.3308	2.9145	2.3463	4.9433	4.3894	3.5868	4.4895
H12	2.1807	3.2763	1.0999	3.4871	2.7576	2.2108	3.3139	3.9833	2.5145	4.1635	1.7626		4.3308	3.7665	2.5693	3.7665	2.3463	2.9526	4.3894	3.3662	4.4895	4.9020
H13	2.1835	3.3219	3.4879	1.0996	2.7945	3.9745	3.4321	2.2112	2.4926	4.2139	3.7773	4.3308		1.7626	3.7773	2.5693	4.9433	4.3894	3.5868	4.4895	2.9145	2.3463
H14	2.1807	3.2763	2.7576	1.0999	3.4871	3.3139	3.9833	2.2108	2.5145	4.1635	2.5693	3.7665	1.7626		4.3308	3.7665	4.3894	3.3662	4.4895	4.9020	2.3463	2.9526
H15	2.1835	3.3219	2.7945	3.4879	1.0996	3.4321	2.2112	3.9745	2.4926	4.2139	3.7773	2.5693	3.7773	4.3308		1.7626	3.5868	4.4895	2.9145	2.3463	4.9433	4.3894
H16	2.1807	3.2763	3.4871	2.7576	1.0999	3.9833	2.2108	3.3139	2.5145	4.1635	4.3308	3.7665	2.5693	3.7665	1.7626		4.4895	4.9020	2.3463	2.9526	4.3894	3.3662
H17	3.3219	2.1835	2.2112	3.9745	3.4321	1.0996	2.7945	3.4879	4.2139	2.4926	2.9145	2.3463	4.9433	4.3894	3.5868	4.4895		1.7626	3.7773	2.5693	3.7773	4.3308
H18	3.2763	2.1807	2.2108	3.3139	3.9833	1.0999	3.4871	2.7576	4.1635	2.5145	2.3463	2.9526	4.3894	3.3662	4.4895	4.9020	1.7626		4.3308	3.7665	2.5693	3.7665
H19	3.3219	2.1835	3.9745	3.4321	2.2112	3.4879	1.0996	2.7945	4.2139	2.4926	4.9433	4.3894	3.5868	4.4895	2.9145	2.3463	3.7773	4.3308		1.7626	3.7773	2.5693
H20	3.2763	2.1807	3.3139	3.9833	2.2108	2.7576	1.0999	3.4871	4.1635	2.5145	4.3894	3.3662	4.4895	4.9020	2.3463	2.9526	2.5693	3.7665	1.7626		4.3308	3.7665
H21	3.3219	2.1835	3.4321	2.2112	3.9745	2.7945	3.4879	1.0996	4.2139	2.4926	3.5868	4.4895	2.9145	2.3463	4.9433	4.3894	3.7773	2.5693	3.7773	4.3308		1.7626
H22	3.2763	2.1807	3.9833	2.2108	3.3139	3.4871	2.7576	1.0999	4.1635	2.5145	4.4895	4.9020	2.3463	2.9526	4.3894	3.3662	4.3308	3.7665	2.5693	3.7665	1.7626

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	109.651	C1	C3	H11	109.745
C1	C3	H12	109.511	C1	C4	C8	109.651
C1	C4	H13	109.745	C1	C4	H14	109.511
C1	C5	C7	109.651	C1	C5	H15	109.745
C1	C5	H17	72.792	C2	C6	C3	109.651
C2	C6	H17	109.745	C2	C6	H18	109.511
C2	C7	C5	109.651	C2	C7	H19	109.745
C2	C7	H20	109.511	C2	C8	C4	109.651
C2	C8	H21	109.745	C2	C8	H22	109.511
C3	C1	C4	109.251	C3	C1	C5	109.251
C3	C1	H9	109.690	C3	C6	H17	110.707
C3	C6	H18	110.655	C4	C1	C5	109.251
C4	C1	H9	109.690	C4	C8	H21	110.707
C4	C8	H22	110.655	C5	C1	H9	109.690
C5	C7	H19	110.707	C5	C7	H20	110.655
C6	C2	C7	109.251	C6	C2	C8	109.251
C6	C2	H10	109.690	C6	C3	H11	110.707
C6	C3	H12	110.655	C7	C2	C8	109.251
C7	C2	H10	109.690	C7	C5	H15	110.707
C7	C5	H16	110.655	C8	C2	H10	109.690
C8	C4	H13	110.707	C8	C4	H14	110.655
H11	C3	H12	106.519	H13	C4	H14	106.519
H15	C5	H16	106.519	H17	C6	H18	106.519
H19	C7	H20	106.519	H21	C8	H22	106.519

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	C	-0.292
4	C	-0.292
5	C	-0.292
6	C	-0.292
7	C	-0.292
8	C	-0.292
9	H	0.143
10	H	0.143
11	H	0.121
12	H	0.122
13	H	0.121
14	H	0.122
15	H	0.121
16	H	0.122
17	H	0.121
18	H	0.122
19	H	0.121
20	H	0.122
21	H	0.121
22	H	0.122

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	-53.005	0.000	0.000
y	0.000	-53.005	0.000
z	0.000	0.000	-53.159

Traceless
	x	y	z
x	0.077	0.000	0.000
y	0.000	0.077	0.000
z	0.000	0.000	-0.155

Polar
3z²-r²	-0.309
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	13.313	0.000	0.000
y	0.000	13.314	0.000
z	0.000	0.000	13.365

<r²> (average value of r²) Å²

<r²>	237.499
(<r²>)^1/2	15.411

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

using model chemistry: BLYP/TZVP

States and conformations

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

using model chemistry: BLYP/TZVP

States and conformations

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