CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-313.400196
Energy at 298.15K	-313.417459
HF Energy	-313.400196
Nuclear repulsion energy	412.451479

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2948	0.00
2	A₁	3038	2939	0.00
3	A₁	3021	2923	0.00
4	A₁	1526	1476	0.00
5	A₁	1356	1312	0.00
6	A₁	1267	1226	0.00
7	A₁	1028	995	0.00
8	A₁	929	899	0.00
9	A₁	789	764	0.00
10	A₁	638	617	0.00
11	A₁	30	29	0.00
12	A₂	3061	2961	0.37
13	A₂	3037	2938	188.01
14	A₂	3013	2915	22.65
15	A₂	1500	1451	3.38
16	A₂	1379	1334	0.16
17	A₂	1138	1101	0.00
18	A₂	995	962	1.42
19	A₂	797	771	0.26
20	A₂	795	769	0.42
21	E	3067	2967	106.46
21	E	3067	2967	106.48
22	E	3040	2941	0.98
22	E	3040	2941	0.98
23	E	3028	2930	90.78
23	E	3028	2930	90.78
24	E	3015	2917	0.10
24	E	3015	2917	0.10
25	E	1505	1456	8.48
25	E	1505	1456	8.48
26	E	1487	1439	0.00
26	E	1487	1439	0.00
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	0.00
29	E	1342	1298	0.00
30	E	1295	1253	3.38
30	E	1295	1253	3.38
31	E	1261	1220	0.01
31	E	1261	1220	0.01
32	E	1164	1126	0.01
32	E	1164	1126	0.01
33	E	1119	1082	0.00
33	E	1119	1082	0.00
34	E	1059	1024	0.00
34	E	1059	1024	0.00
35	E	962	931	0.00
35	E	962	931	0.00
36	E	871	843	1.80
36	E	871	843	1.80
37	E	827	800	0.47
37	E	827	800	0.47
38	E	508	491	0.00
38	E	508	491	0.00
39	E	374	362	0.03
39	E	374	362	0.03
40	E	272	263	0.00
40	E	272	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45125.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 43659.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.08136	0.07833	0.07833

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.028	1.447	0.777
C4	1.267	-0.699	0.777
C5	-1.239	-0.748	0.777
C6	0.028	1.447	-0.777
C7	-1.267	-0.699	-0.777
C8	1.239	-0.748	-0.777
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.813	2.005	1.193
H12	-0.934	1.943	1.130
H13	1.329	-1.707	1.193
H14	2.150	-0.162	1.130
H15	-2.143	-0.298	1.193
H16	-1.216	-1.781	1.130
H17	-0.813	2.005	-1.193
H18	0.934	1.943	-1.130
H19	-1.329	-1.707	-1.193
H20	-2.150	-0.162	-1.130
H21	2.143	-0.298	-1.193
H22	1.216	-1.781	-1.130

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		2.5917	1.5376	1.5376	1.5376	2.5282	2.5282	2.5282	1.0917	3.6835	2.1657	2.1627	2.1657	2.1627	2.1657	2.1627	3.2978	3.2456	3.2978	3.2456	3.2978	3.2456
C2	2.5917		2.5282	2.5282	2.5282	1.5376	1.5376	1.5376	3.6835	1.0917	3.2978	3.2456	3.2978	3.2456	3.2978	3.2456	2.1657	2.1627	2.1657	2.1627	2.1657	2.1627
C3	1.5376	2.5282		2.5069	2.5069	1.5550	2.9253	2.9729	2.1654	3.4798	1.0917	1.0919	3.4585	2.7312	2.7731	3.4576	2.1930	2.1928	3.9396	3.2756	3.4115	3.9500
C4	1.5376	2.5282	2.5069		2.5069	2.9253	2.9729	1.5550	2.1654	3.4798	2.7731	3.4576	1.0917	1.0919	3.4585	2.7312	3.9396	3.2756	3.4115	3.9500	2.1930	2.1928
C5	1.5376	2.5282	2.5069	2.5069		2.9729	1.5550	2.9253	2.1654	3.4798	3.4585	2.7312	2.7731	3.4576	1.0917	1.0919	3.4115	3.9500	2.1930	2.1928	3.9396	3.2756
C6	2.5282	1.5376	1.5550	2.9253	2.9729		2.5069	2.5069	3.4798	2.1654	2.1930	2.1928	3.9396	3.2756	3.4115	3.9500	1.0917	1.0919	3.4585	2.7312	2.7731	3.4576
C7	2.5282	1.5376	2.9253	2.9729	1.5550	2.5069		2.5069	3.4798	2.1654	3.9396	3.2756	3.4115	3.9500	2.1930	2.1928	2.7731	3.4576	1.0917	1.0919	3.4585	2.7312
C8	2.5282	1.5376	2.9729	1.5550	2.9253	2.5069	2.5069		3.4798	2.1654	3.4115	3.9500	2.1930	2.1928	3.9396	3.2756	3.4585	2.7312	2.7731	3.4576	1.0917	1.0919
H9	1.0917	3.6835	2.1654	2.1654	2.1654	3.4798	3.4798	3.4798		4.7752	2.4710	2.4963	2.4710	2.4963	2.4710	2.4963	4.1835	4.1257	4.1835	4.1257	4.1835	4.1257
H10	3.6835	1.0917	3.4798	3.4798	3.4798	2.1654	2.1654	2.1654	4.7752		4.1835	4.1257	4.1835	4.1257	4.1835	4.1257	2.4710	2.4963	2.4710	2.4963	2.4710	2.4963
H11	2.1657	3.2978	1.0917	2.7731	3.4585	2.1930	3.9396	3.4115	2.4710	4.1835		1.7499	3.7468	2.5470	3.7468	4.2954	2.8880	2.3270	4.9049	4.3444	3.5727	4.4596
H12	2.1627	3.2456	1.0919	3.4576	2.7312	2.1928	3.2756	3.9500	2.4963	4.1257	1.7499		4.2954	3.7348	2.5470	3.7348	2.3270	2.9324	4.3444	3.3193	4.4596	4.8579
H13	2.1657	3.2978	3.4585	1.0917	2.7731	3.9396	3.4115	2.1930	2.4710	4.1835	3.7468	4.2954		1.7499	3.7468	2.5470	4.9049	4.3444	3.5727	4.4596	2.8880	2.3270
H14	2.1627	3.2456	2.7312	1.0919	3.4576	3.2756	3.9500	2.1928	2.4963	4.1257	2.5470	3.7348	1.7499		4.2954	3.7348	4.3444	3.3193	4.4596	4.8579	2.3270	2.9324
H15	2.1657	3.2978	2.7731	3.4585	1.0917	3.4115	2.1930	3.9396	2.4710	4.1835	3.7468	2.5470	3.7468	4.2954		1.7499	3.5727	4.4596	2.8880	2.3270	4.9049	4.3444
H16	2.1627	3.2456	3.4576	2.7312	1.0919	3.9500	2.1928	3.2756	2.4963	4.1257	4.2954	3.7348	2.5470	3.7348	1.7499		4.4596	4.8579	2.3270	2.9324	4.3444	3.3193
H17	3.2978	2.1657	2.1930	3.9396	3.4115	1.0917	2.7731	3.4585	4.1835	2.4710	2.8880	2.3270	4.9049	4.3444	3.5727	4.4596		1.7499	3.7468	2.5470	3.7468	4.2954
H18	3.2456	2.1627	2.1928	3.2756	3.9500	1.0919	3.4576	2.7312	4.1257	2.4963	2.3270	2.9324	4.3444	3.3193	4.4596	4.8579	1.7499		4.2954	3.7348	2.5470	3.7348
H19	3.2978	2.1657	3.9396	3.4115	2.1930	3.4585	1.0917	2.7731	4.1835	2.4710	4.9049	4.3444	3.5727	4.4596	2.8880	2.3270	3.7468	4.2954		1.7499	3.7468	2.5470
H20	3.2456	2.1627	3.2756	3.9500	2.1928	2.7312	1.0919	3.4576	4.1257	2.4963	4.3444	3.3193	4.4596	4.8579	2.3270	2.9324	2.5470	3.7348	1.7499		4.2954	3.7348
H21	3.2978	2.1657	3.4115	2.1930	3.9396	2.7731	3.4585	1.0917	4.1835	2.4710	3.5727	4.4596	2.8880	2.3270	4.9049	4.3444	3.7468	2.5470	3.7468	4.2954		1.7499
H22	3.2456	2.1627	3.9500	2.1928	3.2756	3.4576	2.7312	1.0919	4.1257	2.4963	4.4596	4.8579	2.3270	2.9324	4.3444	3.3193	4.2954	3.7348	2.5470	3.7348	1.7499

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	109.670	C1	C3	H11	109.747
C1	C3	H12	109.498	C1	C4	C8	109.670
C1	C4	H13	109.747	C1	C4	H14	109.498
C1	C5	C7	109.670	C1	C5	H15	109.747
C1	C5	H17	72.655	C2	C6	C3	109.670
C2	C6	H17	109.747	C2	C6	H18	109.498
C2	C7	C5	109.670	C2	C7	H19	109.747
C2	C7	H20	109.498	C2	C8	C4	109.670
C2	C8	H21	109.747	C2	C8	H22	109.498
C3	C1	C4	109.218	C3	C1	C5	109.218
C3	C1	H9	109.723	C3	C6	H17	110.688
C3	C6	H18	110.662	C4	C1	C5	109.218
C4	C1	H9	109.723	C4	C8	H21	110.688
C4	C8	H22	110.662	C5	C1	H9	109.723
C5	C7	H19	110.688	C5	C7	H20	110.662
C6	C2	C7	109.218	C6	C2	C8	109.218
C6	C2	H10	109.723	C6	C3	H11	110.688
C6	C3	H12	110.662	C7	C2	C8	109.218
C7	C2	H10	109.723	C7	C5	H15	110.688
C7	C5	H16	110.662	C8	C2	H10	109.723
C8	C4	H13	110.688	C8	C4	H14	110.662
H11	C3	H12	106.525	H13	C4	H14	106.525
H15	C5	H16	106.525	H17	C6	H18	106.525
H19	C7	H20	106.525	H21	C8	H22	106.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.489
2	C	0.489
3	C	-0.682
4	C	-0.682
5	C	-0.682
6	C	-0.682
7	C	-0.682
8	C	-0.682
9	H	0.358
10	H	0.358
11	H	0.209
12	H	0.190
13	H	0.209
14	H	0.190
15	H	0.209
16	H	0.190
17	H	0.209
18	H	0.190
19	H	0.209
20	H	0.190
21	H	0.209
22	H	0.190

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	-52.419	0.000	0.000
y	0.000	-52.419	0.000
z	0.000	0.000	-52.580

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.161

Polar
3z²-r²	-0.322
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	13.165	0.000	0.000
y	0.000	13.165	0.000
z	0.000	0.000	13.405

<r²> (average value of r²) Å²

<r²>	233.656
(<r²>)^1/2	15.286

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/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)