CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-313.299556
Energy at 298.15K	-313.316856
HF Energy	-313.299556
Nuclear repulsion energy	410.836247

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2962	0.00
2	A₁	3047	2956	0.00
3	A₁	3026	2935	0.00
4	A₁	1496	1451	0.00
5	A₁	1352	1311	0.00
6	A₁	1252	1215	0.00
7	A₁	1036	1005	0.00
8	A₁	922	895	0.00
9	A₁	795	771	0.00
10	A₁	637	618	0.00
11	A₁	54	52	0.00
12	A₂	3069	2977	0.01
13	A₂	3044	2953	181.05
14	A₂	3016	2925	29.36
15	A₂	1469	1425	1.37
16	A₂	1370	1329	3.39
17	A₂	1128	1095	0.00
18	A₂	991	962	0.56
19	A₂	805	781	0.27
20	A₂	786	763	0.00
21	E	3076	2984	102.91
21	E	3076	2984	102.90
22	E	3050	2959	0.02
22	E	3050	2959	0.02
23	E	3032	2941	85.27
23	E	3032	2941	85.27
24	E	3018	2928	0.00
24	E	3018	2928	0.00
25	E	1474	1429	6.66
25	E	1474	1429	6.66
26	E	1453	1410	0.00
26	E	1453	1410	0.00
27	E	1375	1334	0.39
27	E	1375	1334	0.39
28	E	1349	1308	0.00
28	E	1349	1308	0.00
29	E	1329	1289	0.00
29	E	1329	1289	0.00
30	E	1293	1255	2.29
30	E	1293	1255	2.29
31	E	1251	1213	0.00
31	E	1251	1213	0.00
32	E	1159	1125	0.00
32	E	1159	1125	0.00
33	E	1117	1083	0.00
33	E	1117	1083	0.00
34	E	1071	1039	0.01
34	E	1071	1039	0.01
35	E	969	940	0.00
35	E	969	940	0.00
36	E	879	852	1.38
36	E	879	852	1.38
37	E	823	799	0.85
37	E	823	799	0.85
38	E	510	495	0.00
38	E	510	495	0.00
39	E	374	363	0.03
39	E	374	363	0.03
40	E	278	269	0.00
40	E	278	269	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45055.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 43703.5 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/cc-pVDZ

A	B	C
0.08081	0.07782	0.07782

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.002	1.451	0.779
C4	1.258	-0.724	0.779
C5	-1.256	-0.727	0.779
C6	0.002	1.451	-0.779
C7	-1.258	-0.724	-0.779
C8	1.256	-0.727	-0.779
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.879	1.986	1.173
H12	-0.887	1.981	1.168
H13	1.280	-1.754	1.173
H14	2.159	-0.222	1.168
H15	-2.159	-0.232	1.173
H16	-1.272	-1.759	1.168
H17	-0.879	1.986	-1.173
H18	0.887	1.981	-1.168
H19	-1.280	-1.754	-1.173
H20	-2.159	-0.222	-1.168
H21	2.159	-0.232	-1.173
H22	1.272	-1.759	-1.168

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		2.5965	1.5413	1.5413	1.5413	2.5338	2.5338	2.5338	1.1027	3.6993	2.1750	2.1747	2.1750	2.1747	2.1750	2.1747	3.2894	3.2857	3.2894	3.2857	3.2894	3.2857
C2	2.5965		2.5338	2.5338	2.5338	1.5413	1.5413	1.5413	3.6993	1.1027	3.2894	3.2857	3.2894	3.2857	3.2894	3.2857	2.1750	2.1747	2.1750	2.1747	2.1750	2.1747
C3	1.5413	2.5338		2.5134	2.5134	1.5576	2.9552	2.9586	2.1765	3.4953	1.1029	1.1029	3.4742	2.7610	2.7640	3.4742	2.2051	2.2051	3.9640	3.3533	3.3631	3.9647
C4	1.5413	2.5338	2.5134		2.5134	2.9552	2.9586	1.5576	2.1765	3.4953	2.7640	3.4742	1.1029	1.1029	3.4742	2.7610	3.9640	3.3533	3.3631	3.9647	2.2051	2.2051
C5	1.5413	2.5338	2.5134	2.5134		2.9586	1.5576	2.9552	2.1765	3.4953	3.4742	2.7610	2.7640	3.4742	1.1029	1.1029	3.3631	3.9647	2.2051	2.2051	3.9640	3.3533
C6	2.5338	1.5413	1.5576	2.9552	2.9586		2.5134	2.5134	3.4953	2.1765	2.2051	2.2051	3.9640	3.3533	3.3631	3.9647	1.1029	1.1029	3.4742	2.7610	2.7640	3.4742
C7	2.5338	1.5413	2.9552	2.9586	1.5576	2.5134		2.5134	3.4953	2.1765	3.9640	3.3533	3.3631	3.9647	2.2051	2.2051	2.7640	3.4742	1.1029	1.1029	3.4742	2.7610
C8	2.5338	1.5413	2.9586	1.5576	2.9552	2.5134	2.5134		3.4953	2.1765	3.3631	3.9647	2.2051	2.2051	3.9640	3.3533	3.4742	2.7610	2.7640	3.4742	1.1029	1.1029
H9	1.1027	3.6993	2.1765	2.1765	2.1765	3.4953	3.4953	3.4953		4.8020	2.4947	2.4965	2.4947	2.4965	2.4947	2.4965	4.1816	4.1775	4.1816	4.1775	4.1816	4.1775
H10	3.6993	1.1027	3.4953	3.4953	3.4953	2.1765	2.1765	2.1765	4.8020		4.1816	4.1775	4.1816	4.1775	4.1816	4.1775	2.4947	2.4965	2.4947	2.4965	2.4947	2.4965
H11	2.1750	3.2894	1.1029	2.7640	3.4742	2.2051	3.9640	3.3631	2.4947	4.1816		1.7661	3.7609	2.5523	3.7609	4.3184	2.9307	2.3408	4.9137	4.4253	3.4723	4.4336
H12	2.1747	3.2857	1.1029	3.4742	2.7610	2.2051	3.3533	3.9647	2.4965	4.1775	1.7661		4.3184	3.7600	2.5523	3.7600	2.3408	2.9339	4.4253	3.4541	4.4336	4.9103
H13	2.1750	3.2894	3.4742	1.1029	2.7640	3.9640	3.3631	2.2051	2.4947	4.1816	3.7609	4.3184		1.7661	3.7609	2.5523	4.9137	4.4253	3.4723	4.4336	2.9307	2.3408
H14	2.1747	3.2857	2.7610	1.1029	3.4742	3.3533	3.9647	2.2051	2.4965	4.1775	2.5523	3.7600	1.7661		4.3184	3.7600	4.4253	3.4541	4.4336	4.9103	2.3408	2.9339
H15	2.1750	3.2894	2.7640	3.4742	1.1029	3.3631	2.2051	3.9640	2.4947	4.1816	3.7609	2.5523	3.7609	4.3184		1.7661	3.4723	4.4336	2.9307	2.3408	4.9137	4.4253
H16	2.1747	3.2857	3.4742	2.7610	1.1029	3.9647	2.2051	3.3533	2.4965	4.1775	4.3184	3.7600	2.5523	3.7600	1.7661		4.4336	4.9103	2.3408	2.9339	4.4253	3.4541
H17	3.2894	2.1750	2.2051	3.9640	3.3631	1.1029	2.7640	3.4742	4.1816	2.4947	2.9307	2.3408	4.9137	4.4253	3.4723	4.4336		1.7661	3.7609	2.5523	3.7609	4.3184
H18	3.2857	2.1747	2.2051	3.3533	3.9647	1.1029	3.4742	2.7610	4.1775	2.4965	2.3408	2.9339	4.4253	3.4541	4.4336	4.9103	1.7661		4.3184	3.7600	2.5523	3.7600
H19	3.2894	2.1750	3.9640	3.3631	2.2051	3.4742	1.1029	2.7640	4.1816	2.4947	4.9137	4.4253	3.4723	4.4336	2.9307	2.3408	3.7609	4.3184		1.7661	3.7609	2.5523
H20	3.2857	2.1747	3.3533	3.9647	2.2051	2.7610	1.1029	3.4742	4.1775	2.4965	4.4253	3.4541	4.4336	4.9103	2.3408	2.9339	2.5523	3.7600	1.7661		4.3184	3.7600
H21	3.2894	2.1750	3.3631	2.2051	3.9640	2.7640	3.4742	1.1029	4.1816	2.4947	3.4723	4.4336	2.9307	2.3408	4.9137	4.4253	3.7609	2.5523	3.7609	4.3184		1.7661
H22	3.2857	2.1747	3.9647	2.2051	3.3533	3.4742	2.7610	1.1029	4.1775	2.4965	4.4336	4.9103	2.3408	2.9339	4.4253	3.4541	4.3184	3.7600	2.5523	3.7600	1.7661

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	109.695	C1	C3	H11	109.568
C1	C3	H12	109.547	C1	C4	C8	109.695
C1	C4	H13	109.568	C1	C4	H14	109.547
C1	C5	C7	109.695	C1	C5	H15	109.568
C1	C5	H17	73.954	C2	C6	C3	109.695
C2	C6	H17	109.568	C2	C6	H18	109.547
C2	C7	C5	109.695	C2	C7	H19	109.568
C2	C7	H20	109.547	C2	C8	C4	109.695
C2	C8	H21	109.568	C2	C8	H22	109.547
C3	C1	C4	109.246	C3	C1	C5	109.246
C3	C1	H9	109.696	C3	C6	H17	110.796
C3	C6	H18	110.796	C4	C1	C5	109.246
C4	C1	H9	109.696	C4	C8	H21	110.796
C4	C8	H22	110.796	C5	C1	H9	109.696
C5	C7	H19	110.797	C5	C7	H20	110.796
C6	C2	C7	109.246	C6	C2	C8	109.246
C6	C2	H10	109.696	C6	C3	H11	110.796
C6	C3	H12	110.796	C7	C2	C8	109.246
C7	C2	H10	109.696	C7	C5	H15	110.796
C7	C5	H16	110.796	C8	C2	H10	109.696
C8	C4	H13	110.797	C8	C4	H14	110.796
H11	C3	H12	106.380	H13	C4	H14	106.380
H15	C5	H16	106.380	H17	C6	H18	106.380
H19	C7	H20	106.380	H21	C8	H22	106.380

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	-0.044
10	H	-0.044
11	H	-0.007
12	H	-0.007
13	H	-0.007
14	H	-0.007
15	H	-0.007
16	H	-0.007
17	H	-0.007
18	H	-0.007
19	H	-0.007
20	H	-0.007
21	H	-0.007
22	H	-0.007

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	-52.114	0.000	0.000
y	0.000	-52.114	0.000
z	0.000	0.000	-52.319

Traceless
	x	y	z
x	0.102	0.000	0.000
y	0.000	0.102	0.000
z	0.000	0.000	-0.204

Polar
3z²-r²	-0.409
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	12.184	0.000	0.000
y	0.000	12.184	0.000
z	0.000	0.000	12.199

<r²> (average value of r²) Å²

<r²>	234.989
(<r²>)^1/2	15.329

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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