CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-313.339279
Energy at 298.15K	-313.356523
HF Energy	-313.339279
Nuclear repulsion energy	411.133775

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 TPSSh/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2967	0.00
2	A₁	3046	2962	0.00
3	A₁	3021	2938	0.00
4	A₁	1510	1468	0.00
5	A₁	1351	1314	0.00
6	A₁	1255	1220	0.00
7	A₁	1037	1009	0.00
8	A₁	912	887	0.00
9	A₁	792	771	0.00
10	A₁	625	607	0.00
11	A₁	66	64	0.00
12	A₂	3069	2984	1.69
13	A₂	3040	2956	198.11
14	A₂	3011	2928	29.19
15	A₂	1483	1442	0.92
16	A₂	1368	1330	4.15
17	A₂	1123	1092	0.01
18	A₂	985	958	0.69
19	A₂	807	785	0.32
20	A₂	782	760	0.01
21	E	3075	2990	109.16
21	E	3075	2990	109.15
22	E	3050	2966	2.98
22	E	3050	2966	2.97
23	E	3029	2946	98.13
23	E	3029	2946	98.07
24	E	3015	2932	0.67
24	E	3015	2932	0.67
25	E	1488	1447	4.86
25	E	1488	1447	4.86
26	E	1467	1426	0.01
26	E	1467	1426	0.01
27	E	1375	1337	0.70
27	E	1375	1337	0.70
28	E	1349	1312	0.02
28	E	1349	1312	0.02
29	E	1324	1288	0.01
29	E	1324	1288	0.01
30	E	1294	1258	1.89
30	E	1294	1258	1.89
31	E	1252	1217	0.04
31	E	1252	1217	0.04
32	E	1152	1120	0.01
32	E	1152	1120	0.01
33	E	1114	1083	0.01
33	E	1114	1083	0.01
34	E	1074	1044	0.03
34	E	1074	1044	0.03
35	E	971	944	0.00
35	E	971	944	0.00
36	E	881	857	1.20
36	E	881	857	1.20
37	E	822	799	0.83
37	E	822	799	0.83
38	E	496	483	0.00
38	E	496	483	0.00
39	E	360	350	0.07
39	E	360	350	0.07
40	E	271	263	0.00
40	E	271	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45024.9 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 43782.3 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 TPSSh/cc-pVDZ

A	B	C
0.08088	0.07799	0.07799

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

Geometric Data calculated at TPSSh/cc-pVDZ

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	-0.031	1.450	0.778
C4	1.271	-0.698	0.778
C5	-1.240	-0.752	0.778
C6	0.031	1.450	-0.778
C7	-1.271	-0.698	-0.778
C8	1.240	-0.752	-0.778
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.815	2.016	1.203
H12	-0.951	1.946	1.132
H13	1.338	-1.714	1.203
H14	2.161	-0.150	1.132
H15	-2.153	-0.302	1.203
H16	-1.210	-1.796	1.132
H17	-0.815	2.016	-1.203
H18	0.951	1.946	-1.132
H19	-1.338	-1.714	-1.203
H20	-2.161	-0.150	-1.132
H21	2.153	-0.302	-1.203
H22	1.210	-1.796	-1.132

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		2.5927	1.5404	1.5404	1.5404	2.5308	2.5308	2.5308	1.1027	3.6953	2.1762	2.1723	2.1762	2.1723	2.1762	2.1723	3.3124	3.2536	3.3124	3.2536	3.3124	3.2536
C2	2.5927		2.5308	2.5308	2.5308	1.5404	1.5404	1.5404	3.6953	1.1027	3.3124	3.2536	3.3124	3.2536	3.3124	3.2536	2.1762	2.1723	2.1762	2.1723	2.1762	2.1723
C3	1.5404	2.5308		2.5122	2.5122	1.5564	2.9277	2.9805	2.1755	3.4920	1.1029	1.1033	3.4733	2.7366	2.7845	3.4721	2.2036	2.2034	3.9545	3.2772	3.4295	3.9655
C4	1.5404	2.5308	2.5122		2.5122	2.9277	2.9805	1.5564	2.1755	3.4920	2.7845	3.4721	1.1029	1.1033	3.4733	2.7366	3.9545	3.2772	3.4295	3.9655	2.2036	2.2034
C5	1.5404	2.5308	2.5122	2.5122		2.9805	1.5564	2.9277	2.1755	3.4920	3.4733	2.7366	2.7845	3.4721	1.1029	1.1033	3.4295	3.9655	2.2036	2.2034	3.9545	3.2772
C6	2.5308	1.5404	1.5564	2.9277	2.9805		2.5122	2.5122	3.4920	2.1755	2.2036	2.2034	3.9545	3.2772	3.4295	3.9655	1.1029	1.1033	3.4733	2.7366	2.7845	3.4721
C7	2.5308	1.5404	2.9277	2.9805	1.5564	2.5122		2.5122	3.4920	2.1755	3.9545	3.2772	3.4295	3.9655	2.2036	2.2034	2.7845	3.4721	1.1029	1.1033	3.4733	2.7366
C8	2.5308	1.5404	2.9805	1.5564	2.9277	2.5122	2.5122		3.4920	2.1755	3.4295	3.9655	2.2036	2.2034	3.9545	3.2772	3.4733	2.7366	2.7845	3.4721	1.1029	1.1033
H9	1.1027	3.6953	2.1755	2.1755	2.1755	3.4920	3.4920	3.4920		4.7980	2.4816	2.5096	2.4816	2.5096	2.4816	2.5096	4.2070	4.1420	4.2070	4.1420	4.2070	4.1420
H10	3.6953	1.1027	3.4920	3.4920	3.4920	2.1755	2.1755	2.1755	4.7980		4.2070	4.1420	4.2070	4.1420	4.2070	4.1420	2.4816	2.5096	2.4816	2.5096	2.4816	2.5096
H11	2.1762	3.3124	1.1029	2.7845	3.4733	2.2036	3.9545	3.4295	2.4816	4.2070		1.7686	3.7657	2.5505	3.7657	4.3172	2.9056	2.3392	4.9324	4.3581	3.5982	4.4874
H12	2.1723	3.2536	1.1033	3.4721	2.7366	2.2034	3.2772	3.9655	2.5096	4.1420	1.7686		4.3172	3.7516	2.5505	3.7516	2.3392	2.9559	4.3581	3.3134	4.4874	4.8784
H13	2.1762	3.3124	3.4733	1.1029	2.7845	3.9545	3.4295	2.2036	2.4816	4.2070	3.7657	4.3172		1.7686	3.7657	2.5505	4.9324	4.3581	3.5982	4.4874	2.9056	2.3392
H14	2.1723	3.2536	2.7366	1.1033	3.4721	3.2772	3.9655	2.2034	2.5096	4.1420	2.5505	3.7516	1.7686		4.3172	3.7516	4.3581	3.3134	4.4874	4.8784	2.3392	2.9559
H15	2.1762	3.3124	2.7845	3.4733	1.1029	3.4295	2.2036	3.9545	2.4816	4.2070	3.7657	2.5505	3.7657	4.3172		1.7685	3.5982	4.4874	2.9056	2.3392	4.9324	4.3581
H16	2.1723	3.2536	3.4721	2.7366	1.1033	3.9655	2.2034	3.2772	2.5096	4.1420	4.3172	3.7516	2.5505	3.7516	1.7685		4.4874	4.8784	2.3392	2.9559	4.3581	3.3134
H17	3.3124	2.1762	2.2036	3.9545	3.4295	1.1029	2.7845	3.4733	4.2070	2.4816	2.9056	2.3392	4.9324	4.3581	3.5982	4.4874		1.7686	3.7657	2.5505	3.7657	4.3172
H18	3.2536	2.1723	2.2034	3.2772	3.9655	1.1033	3.4721	2.7366	4.1420	2.5096	2.3392	2.9559	4.3581	3.3134	4.4874	4.8784	1.7686		4.3172	3.7516	2.5505	3.7516
H19	3.3124	2.1762	3.9545	3.4295	2.2036	3.4733	1.1029	2.7845	4.2070	2.4816	4.9324	4.3581	3.5982	4.4874	2.9056	2.3392	3.7657	4.3172		1.7686	3.7657	2.5505
H20	3.2536	2.1723	3.2772	3.9655	2.2034	2.7366	1.1033	3.4721	4.1420	2.5096	4.3581	3.3134	4.4874	4.8784	2.3392	2.9559	2.5505	3.7516	1.7686		4.3172	3.7516
H21	3.3124	2.1762	3.4295	2.2036	3.9545	2.7845	3.4733	1.1029	4.2070	2.4816	3.5982	4.4874	2.9056	2.3392	4.9324	4.3581	3.7657	2.5505	3.7657	4.3172		1.7685
H22	3.2536	2.1723	3.9655	2.2034	3.2772	3.4721	2.7366	1.1033	4.1420	2.5096	4.4874	4.8784	2.3392	2.9559	4.3581	3.3134	4.3172	3.7516	2.5505	3.7516	1.7685

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	109.615	C1	C3	H11	109.721
C1	C3	H12	109.396	C1	C4	C8	109.615
C1	C4	H13	109.721	C1	C4	H14	109.395
C1	C5	C7	109.615	C1	C5	H15	109.721
C1	C5	H17	72.583	C2	C6	C3	109.615
C2	C6	H17	109.721	C2	C6	H18	109.396
C2	C7	C5	109.615	C2	C7	H19	109.721
C2	C7	H20	109.395	C2	C8	C4	109.615
C2	C8	H21	109.721	C2	C8	H22	109.395
C3	C1	C4	109.261	C3	C1	C5	109.261
C3	C1	H9	109.680	C3	C6	H17	110.761
C3	C6	H18	110.725	C4	C1	C5	109.261
C4	C1	H9	109.680	C4	C8	H21	110.761
C4	C8	H22	110.725	C5	C1	H9	109.680
C5	C7	H19	110.761	C5	C7	H20	110.725
C6	C2	C7	109.261	C6	C2	C8	109.261
C6	C2	H10	109.680	C6	C3	H11	110.761
C6	C3	H12	110.725	C7	C2	C8	109.261
C7	C2	H10	109.680	C7	C5	H15	110.761
C7	C5	H16	110.725	C8	C2	H10	109.680
C8	C4	H13	110.761	C8	C4	H14	110.725
H11	C3	H12	106.572	H13	C4	H14	106.572
H15	C5	H16	106.572	H17	C6	H18	106.572
H19	C7	H20	106.572	H21	C8	H22	106.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.149
2	C	-0.149
3	C	0.027
4	C	0.027
5	C	0.027
6	C	0.027
7	C	0.027
8	C	0.027
9	H	-0.017
10	H	-0.017
11	H	0.015
12	H	0.014
13	H	0.015
14	H	0.014
15	H	0.015
16	H	0.014
17	H	0.015
18	H	0.014
19	H	0.015
20	H	0.014
21	H	0.015
22	H	0.014

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.234	0.000	-0.000
y	0.000	12.233	0.000
z	-0.000	0.000	12.250

<r²> (average value of r²) Å²

<r²>	234.377
(<r²>)^1/2	15.309

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

using model chemistry: TPSSh/cc-pVDZ

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: TPSSh/cc-pVDZ

States and conformations

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