CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-311.628601
Energy at 298.15K	-311.645808
HF Energy	-311.628601
Nuclear repulsion energy	416.424026

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2965	0.00
2	A₁	2987	2950	0.00
3	A₁	2962	2925	0.00
4	A₁	1444	1426	0.00
5	A₁	1306	1290	0.00
6	A₁	1212	1197	0.00
7	A₁	1033	1021	0.00
8	A₁	891	880	0.00
9	A₁	812	802	0.00
10	A₁	624	616	0.00
11	A₁	131	130	0.00
12	A₂	3015	2978	14.13
13	A₂	2987	2950	86.10
14	A₂	2955	2918	40.93
15	A₂	1407	1390	10.30
16	A₂	1313	1297	1.85
17	A₂	1095	1082	0.00
18	A₂	987	975	1.36
19	A₂	816	806	1.26
20	A₂	731	722	0.30
21	E	3018	2981	56.04
21	E	3018	2981	56.03
22	E	2998	2961	17.77
22	E	2998	2961	17.78
23	E	2964	2927	55.85
23	E	2964	2927	55.85
24	E	2957	2921	5.97
24	E	2957	2921	5.97
25	E	1419	1401	21.54
25	E	1419	1401	21.54
26	E	1402	1385	0.01
26	E	1402	1385	0.01
27	E	1325	1309	2.00
27	E	1325	1309	2.00
28	E	1312	1296	0.01
28	E	1312	1296	0.01
29	E	1274	1258	0.00
29	E	1274	1258	0.00
30	E	1258	1243	4.17
30	E	1258	1243	4.17
31	E	1207	1192	0.48
31	E	1207	1192	0.48
32	E	1103	1090	0.52
32	E	1103	1090	0.52
33	E	1080	1066	0.14
33	E	1080	1066	0.14
34	E	1066	1053	0.44
34	E	1066	1053	0.44
35	E	959	948	0.04
35	E	959	948	0.04
36	E	886	875	1.92
36	E	886	875	1.91
37	E	801	791	1.80
37	E	801	791	1.80
38	E	489	483	0.10
38	E	489	483	0.10
39	E	355	350	0.01
39	E	355	350	0.01
40	E	262	259	0.02
40	E	262	259	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43988.8 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 43447.7 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 LSDA/6-311G**

A	B	C
0.08317	0.08049	0.08049

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

Geometric Data calculated at LSDA/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.284
C2	0.000	0.000	-1.284
C3	-0.123	1.422	0.758
C4	1.293	-0.605	0.758
C5	-1.171	-0.817	0.758
C6	0.123	1.422	-0.758
C7	-1.293	-0.605	-0.758
C8	1.171	-0.817	-0.758
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.594	2.085	1.272
H12	-1.131	1.808	0.991
H13	1.509	-1.557	1.272
H14	2.131	0.076	0.991
H15	-2.103	-0.529	1.272
H16	-1.000	-1.884	0.991
H17	-0.594	2.085	-1.272
H18	1.131	1.808	-0.991
H19	-1.509	-1.557	-1.272
H20	-2.131	0.076	-0.991
H21	2.103	-0.529	-1.272
H22	1.000	-1.884	-0.991

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		2.5678	1.5216	1.5216	1.5216	2.4912	2.4912	2.4912	1.1031	3.6709	2.1681	2.1526	2.1681	2.1526	2.1681	2.1526	3.3513	3.1180	3.3513	3.1180	3.3513	3.1180
C2	2.5678		2.4912	2.4912	2.4912	1.5216	1.5216	1.5216	3.6709	1.1031	3.3513	3.1180	3.3513	3.1180	3.3513	3.1180	2.1681	2.1526	2.1681	2.1526	2.1681	2.1526
C3	1.5216	2.4912		2.4729	2.4729	1.5349	2.7887	2.9974	2.1664	3.4535	1.1029	1.1046	3.4353	2.6358	2.8269	3.4284	2.1861	2.1857	3.8620	2.9842	3.5882	3.9047
C4	1.5216	2.4912	2.4729		2.4729	2.7887	2.9974	1.5349	2.1664	3.4535	2.8269	3.4284	1.1029	1.1046	3.4353	2.6358	3.8620	2.9842	3.5882	3.9047	2.1861	2.1857
C5	1.5216	2.4912	2.4729	2.4729		2.9974	1.5349	2.7887	2.1664	3.4535	3.4353	2.6358	2.8269	3.4284	1.1029	1.1046	3.5882	3.9047	2.1861	2.1857	3.8620	2.9842
C6	2.4912	1.5216	1.5349	2.7887	2.9974		2.4729	2.4729	3.4535	2.1664	2.1861	2.1857	3.8620	2.9842	3.5882	3.9047	1.1029	1.1046	3.4353	2.6358	2.8269	3.4284
C7	2.4912	1.5216	2.7887	2.9974	1.5349	2.4729		2.4729	3.4535	2.1664	3.8620	2.9842	3.5882	3.9047	2.1861	2.1857	2.8269	3.4284	1.1029	1.1046	3.4353	2.6358
C8	2.4912	1.5216	2.9974	1.5349	2.7887	2.4729	2.4729		3.4535	2.1664	3.5882	3.9047	2.1861	2.1857	3.8620	2.9842	3.4353	2.6358	2.8269	3.4284	1.1029	1.1046
H9	1.1031	3.6709	2.1664	2.1664	2.1664	3.4535	3.4535	3.4535		4.7740	2.4381	2.5489	2.4381	2.5489	2.4381	2.5489	4.2528	3.9946	4.2528	3.9946	4.2528	3.9946
H10	3.6709	1.1031	3.4535	3.4535	3.4535	2.1664	2.1664	2.1664	4.7740		4.2528	3.9946	4.2528	3.9946	4.2528	3.9946	2.4381	2.5489	2.4381	2.5489	2.4381	2.5489
H11	2.1681	3.3513	1.1029	2.8269	3.4353	2.1861	3.8620	3.5882	2.4381	4.2528		1.7693	3.7552	2.5458	3.7552	4.2859	2.8067	2.3419	4.9145	4.0720	3.9468	4.5863
H12	2.1526	3.1180	1.1046	3.4284	2.6358	2.1857	2.9842	3.9047	2.5489	3.9946	1.7693		4.2859	3.6937	2.5458	3.6937	2.3419	3.0074	4.0720	2.8155	4.5863	4.7005
H13	2.1681	3.3513	3.4353	1.1029	2.8269	3.8620	3.5882	2.1861	2.4381	4.2528	3.7552	4.2859		1.7693	3.7552	2.5458	4.9145	4.0720	3.9468	4.5863	2.8067	2.3419
H14	2.1526	3.1180	2.6358	1.1046	3.4284	2.9842	3.9047	2.1857	2.5489	3.9946	2.5458	3.6937	1.7693		4.2859	3.6937	4.0720	2.8155	4.5863	4.7005	2.3419	3.0074
H15	2.1681	3.3513	2.8269	3.4353	1.1029	3.5882	2.1861	3.8620	2.4381	4.2528	3.7552	2.5458	3.7552	4.2859		1.7693	3.9468	4.5863	2.8067	2.3419	4.9145	4.0720
H16	2.1526	3.1180	3.4284	2.6358	1.1046	3.9047	2.1857	2.9842	2.5489	3.9946	4.2859	3.6937	2.5458	3.6937	1.7693		4.5863	4.7005	2.3419	3.0074	4.0720	2.8155
H17	3.3513	2.1681	2.1861	3.8620	3.5882	1.1029	2.8269	3.4353	4.2528	2.4381	2.8067	2.3419	4.9145	4.0720	3.9468	4.5863		1.7693	3.7552	2.5458	3.7552	4.2859
H18	3.1180	2.1526	2.1857	2.9842	3.9047	1.1046	3.4284	2.6358	3.9946	2.5489	2.3419	3.0074	4.0720	2.8155	4.5863	4.7005	1.7693		4.2859	3.6937	2.5458	3.6937
H19	3.3513	2.1681	3.8620	3.5882	2.1861	3.4353	1.1029	2.8269	4.2528	2.4381	4.9145	4.0720	3.9468	4.5863	2.8067	2.3419	3.7552	4.2859		1.7693	3.7552	2.5458
H20	3.1180	2.1526	2.9842	3.9047	2.1857	2.6358	1.1046	3.4284	3.9946	2.5489	4.0720	2.8155	4.5863	4.7005	2.3419	3.0074	2.5458	3.6937	1.7693		4.2859	3.6937
H21	3.3513	2.1681	3.5882	2.1861	3.8620	2.8269	3.4353	1.1029	4.2528	2.4381	3.9468	4.5863	2.8067	2.3419	4.9145	4.0720	3.7552	2.5458	3.7552	4.2859		1.7693
H22	3.1180	2.1526	3.9047	2.1857	2.9842	3.4284	2.6358	1.1046	3.9946	2.5489	4.5863	4.7005	2.3419	3.0074	4.0720	2.8155	4.2859	3.6937	2.5458	3.6937	1.7693

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	109.182	C1	C3	H11	110.382
C1	C3	H12	109.066	C1	C4	C8	109.182
C1	C4	H13	110.382	C1	C4	H14	109.066
C1	C5	C7	109.182	C1	C5	H15	110.382
C1	C5	H17	68.739	C2	C6	C3	109.182
C2	C6	H17	110.382	C2	C6	H18	109.066
C2	C7	C5	109.182	C2	C7	H19	110.382
C2	C7	H20	109.066	C2	C8	C4	109.182
C2	C8	H21	110.382	C2	C8	H22	109.066
C3	C1	C4	108.697	C3	C1	C5	108.697
C3	C1	H9	110.235	C3	C6	H17	110.882
C3	C6	H18	110.744	C4	C1	C5	108.697
C4	C1	H9	110.235	C4	C8	H21	110.882
C4	C8	H22	110.744	C5	C1	H9	110.235
C5	C7	H19	110.882	C5	C7	H20	110.744
C6	C2	C7	108.697	C6	C2	C8	108.697
C6	C2	H10	110.235	C6	C3	H11	110.882
C6	C3	H12	110.744	C7	C2	C8	108.697
C7	C2	H10	110.235	C7	C5	H15	110.882
C7	C5	H16	110.744	C8	C2	H10	110.235
C8	C4	H13	110.882	C8	C4	H14	110.744
H11	C3	H12	106.548	H13	C4	H14	106.548
H15	C5	H16	106.548	H17	C6	H18	106.548
H19	C7	H20	106.548	H21	C8	H22	106.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.265
3	C	-0.276
4	C	-0.276
5	C	-0.276
6	C	-0.276
7	C	-0.276
8	C	-0.276
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.154
13	H	0.158
14	H	0.154
15	H	0.158
16	H	0.154
17	H	0.158
18	H	0.154
19	H	0.158
20	H	0.154
21	H	0.158
22	H	0.154

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	-52.168	0.000	0.000
y	0.000	-52.168	0.000
z	0.000	0.000	-52.201

Traceless
	x	y	z
x	0.017	0.000	0.000
y	0.000	0.017	0.000
z	0.000	0.000	-0.033

Polar
3z²-r²	-0.067
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	12.759	0.000	0.000
y	0.000	12.759	0.000
z	0.000	0.000	12.644

<r²> (average value of r²) Å²

<r²>	228.891
(<r²>)^1/2	15.129

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

using model chemistry: LSDA/6-311G**

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: LSDA/6-311G**

States and conformations

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