CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-311.635531
Energy at 298.15K	-311.652758
HF Energy	-311.635531
Nuclear repulsion energy	410.134964

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2967	0.00
2	A₁	3062	2957	0.00
3	A₁	3038	2934	0.00
4	A₁	1574	1520	0.00
5	A₁	1364	1317	0.00
6	A₁	1300	1256	0.00
7	A₁	1031	996	0.00
8	A₁	944	912	0.00
9	A₁	783	757	0.00
10	A₁	621	600	0.00
11	A₁	47	46	0.00
12	A₂	3088	2982	4.90
13	A₂	3059	2954	154.72
14	A₂	3028	2925	23.85
15	A₂	1549	1496	3.20
16	A₂	1400	1352	0.10
17	A₂	1182	1142	0.01
18	A₂	997	963	1.76
19	A₂	801	773	0.49
20	A₂	787	760	0.93
21	E	3095	2989	83.65
21	E	3095	2989	83.65
22	E	3068	2963	8.33
22	E	3068	2963	8.34
23	E	3046	2941	76.11
23	E	3046	2941	76.12
24	E	3033	2929	1.38
24	E	3033	2929	1.38
25	E	1551	1497	8.98
25	E	1551	1497	8.99
26	E	1537	1485	0.01
26	E	1537	1485	0.01
27	E	1412	1364	0.10
27	E	1412	1364	0.10
28	E	1381	1334	0.00
28	E	1381	1334	0.00
29	E	1363	1316	0.11
29	E	1363	1316	0.11
30	E	1318	1272	4.61
30	E	1318	1272	4.61
31	E	1283	1239	0.10
31	E	1283	1239	0.10
32	E	1190	1150	0.16
32	E	1190	1150	0.16
33	E	1135	1096	0.15
33	E	1135	1096	0.15
34	E	1063	1026	0.02
34	E	1063	1026	0.02
35	E	977	944	0.02
35	E	977	944	0.02
36	E	868	838	2.52
36	E	868	838	2.52
37	E	832	803	1.26
37	E	832	803	1.26
38	E	501	484	0.02
38	E	501	484	0.02
39	E	363	351	0.00
39	E	363	351	0.00
40	E	267	258	0.00
40	E	267	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45646.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 44080.4 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/3-21G*

A	B	C
0.08048	0.07752	0.07752

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.065	1.454	0.781
C4	1.292	-0.670	0.781
C5	-1.227	-0.784	0.781
C6	0.065	1.454	-0.781
C7	-1.292	-0.670	-0.781
C8	1.227	-0.784	-0.781
H9	0.000	0.000	2.404
H10	0.000	0.000	-2.404
H11	0.743	2.045	1.232
H12	-1.020	1.906	1.086
H13	1.400	-1.666	1.232
H14	2.160	-0.070	1.086
H15	-2.143	-0.379	1.232
H16	-1.140	-1.836	1.086
H17	-0.743	2.045	-1.232
H18	1.020	1.906	-1.086
H19	-1.400	-1.666	-1.232
H20	-2.160	-0.070	-1.086
H21	2.143	-0.379	-1.232
H22	1.140	-1.836	-1.086

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		2.6105	1.5474	1.5474	1.5474	2.5437	2.5437	2.5437	1.0985	3.7090	2.1772	2.1723	2.1772	2.1723	2.1772	2.1723	3.3426	3.2231	3.3426	3.2231	3.3426	3.2231
C2	2.6105		2.5437	2.5437	2.5437	1.5474	1.5474	1.5474	3.7090	1.0985	3.3426	3.2231	3.3426	3.2231	3.3426	3.2231	2.1772	2.1723	2.1772	2.1723	2.1772	2.1723
C3	1.5474	2.5437		2.5215	2.5215	1.5669	2.9083	3.0195	2.1803	3.5014	1.0983	1.0988	3.4766	2.7145	2.8073	3.4747	2.2045	2.2057	3.9457	3.1929	3.5057	3.9703
C4	1.5474	2.5437	2.5215		2.5215	2.9083	3.0195	1.5669	2.1803	3.5014	2.8073	3.4747	1.0983	1.0988	3.4766	2.7145	3.9457	3.1929	3.5057	3.9703	2.2045	2.2057
C5	1.5474	2.5437	2.5215	2.5215		3.0195	1.5669	2.9083	2.1803	3.5014	3.4766	2.7145	2.8073	3.4747	1.0983	1.0988	3.5057	3.9703	2.2045	2.2057	3.9457	3.1929
C6	2.5437	1.5474	1.5669	2.9083	3.0195		2.5215	2.5215	3.5014	2.1803	2.2045	2.2057	3.9457	3.1929	3.5057	3.9703	1.0983	1.0988	3.4766	2.7145	2.8073	3.4747
C7	2.5437	1.5474	2.9083	3.0195	1.5669	2.5215		2.5215	3.5014	2.1803	3.9457	3.1929	3.5057	3.9703	2.2045	2.2057	2.8073	3.4747	1.0983	1.0988	3.4766	2.7145
C8	2.5437	1.5474	3.0195	1.5669	2.9083	2.5215	2.5215		3.5014	2.1803	3.5057	3.9703	2.2045	2.2057	3.9457	3.1929	3.4766	2.7145	2.8073	3.4747	1.0983	1.0988
H9	1.0985	3.7090	2.1803	2.1803	2.1803	3.5014	3.5014	3.5014		4.8075	2.4713	2.5313	2.4713	2.5313	2.4713	2.5313	4.2373	4.1047	4.2373	4.1047	4.2373	4.1047
H10	3.7090	1.0985	3.5014	3.5014	3.5014	2.1803	2.1803	2.1803	4.8075		4.2373	4.1047	4.2373	4.1047	4.2373	4.1047	2.4713	2.5313	2.4713	2.5313	2.4713	2.5313
H11	2.1772	3.3426	1.0983	2.8073	3.4766	2.2045	3.9457	3.5057	2.4713	4.2373		1.7740	3.7689	2.5501	3.7689	4.3163	2.8774	2.3387	4.9433	4.2747	3.7298	4.5381
H12	2.1723	3.2231	1.0988	3.4747	2.7145	2.2057	3.1929	3.9703	2.5313	4.1047	1.7740		4.3163	3.7433	2.5501	3.7433	2.3387	2.9792	4.2747	3.1494	4.5381	4.8353
H13	2.1772	3.3426	3.4766	1.0983	2.8073	3.9457	3.5057	2.2045	2.4713	4.2373	3.7689	4.3163		1.7740	3.7689	2.5501	4.9433	4.2747	3.7298	4.5381	2.8774	2.3387
H14	2.1723	3.2231	2.7145	1.0988	3.4747	3.1929	3.9703	2.2057	2.5313	4.1047	2.5501	3.7433	1.7740		4.3163	3.7433	4.2747	3.1494	4.5381	4.8353	2.3387	2.9792
H15	2.1772	3.3426	2.8073	3.4766	1.0983	3.5057	2.2045	3.9457	2.4713	4.2373	3.7689	2.5501	3.7689	4.3163		1.7740	3.7298	4.5381	2.8774	2.3387	4.9433	4.2747
H16	2.1723	3.2231	3.4747	2.7145	1.0988	3.9703	2.2057	3.1929	2.5313	4.1047	4.3163	3.7433	2.5501	3.7433	1.7740		4.5381	4.8353	2.3387	2.9792	4.2747	3.1494
H17	3.3426	2.1772	2.2045	3.9457	3.5057	1.0983	2.8073	3.4766	4.2373	2.4713	2.8774	2.3387	4.9433	4.2747	3.7298	4.5381		1.7740	3.7689	2.5501	3.7689	4.3163
H18	3.2231	2.1723	2.2057	3.1929	3.9703	1.0988	3.4747	2.7145	4.1047	2.5313	2.3387	2.9792	4.2747	3.1494	4.5381	4.8353	1.7740		4.3163	3.7433	2.5501	3.7433
H19	3.3426	2.1772	3.9457	3.5057	2.2045	3.4766	1.0983	2.8073	4.2373	2.4713	4.9433	4.2747	3.7298	4.5381	2.8774	2.3387	3.7689	4.3163		1.7740	3.7689	2.5501
H20	3.2231	2.1723	3.1929	3.9703	2.2057	2.7145	1.0988	3.4747	4.1047	2.5313	4.2747	3.1494	4.5381	4.8353	2.3387	2.9792	2.5501	3.7433	1.7740		4.3163	3.7433
H21	3.3426	2.1772	3.5057	2.2045	3.9457	2.8073	3.4766	1.0983	4.2373	2.4713	3.7298	4.5381	2.8774	2.3387	4.9433	4.2747	3.7689	2.5501	3.7689	4.3163		1.7740
H22	3.2231	2.1723	3.9703	2.2057	3.1929	3.4747	2.7145	1.0988	4.1047	2.5313	4.5381	4.8353	2.3387	2.9792	4.2747	3.1494	4.3163	3.7433	2.5501	3.7433	1.7740

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	109.526	C1	C3	H11	109.587
C1	C3	H12	109.179	C1	C4	C8	109.526
C1	C4	H13	109.587	C1	C4	H14	109.179
C1	C5	C7	109.526	C1	C5	H15	109.587
C1	C5	H17	71.118	C2	C6	C3	109.526
C2	C6	H17	109.587	C2	C6	H18	109.179
C2	C7	C5	109.526	C2	C7	H19	109.587
C2	C7	H20	109.179	C2	C8	C4	109.526
C2	C8	H21	109.587	C2	C8	H22	109.179
C3	C1	C4	109.127	C3	C1	C5	109.127
C3	C1	H9	109.813	C3	C6	H17	110.373
C3	C6	H18	110.444	C4	C1	C5	109.127
C4	C1	H9	109.813	C4	C8	H21	110.373
C4	C8	H22	110.444	C5	C1	H9	109.813
C5	C7	H19	110.373	C5	C7	H20	110.445
C6	C2	C7	109.127	C6	C2	C8	109.127
C6	C2	H10	109.813	C6	C3	H11	110.373
C6	C3	H12	110.444	C7	C2	C8	109.127
C7	C2	H10	109.813	C7	C5	H15	110.373
C7	C5	H16	110.444	C8	C2	H10	109.813
C8	C4	H13	110.373	C8	C4	H14	110.445
H11	C3	H12	107.699	H13	C4	H14	107.699
H15	C5	H16	107.699	H17	C6	H18	107.699
H19	C7	H20	107.699	H21	C8	H22	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.290
3	C	-0.371
4	C	-0.371
5	C	-0.371
6	C	-0.371
7	C	-0.371
8	C	-0.371
9	H	0.203
10	H	0.203
11	H	0.201
12	H	0.200
13	H	0.201
14	H	0.200
15	H	0.201
16	H	0.200
17	H	0.201
18	H	0.200
19	H	0.201
20	H	0.200
21	H	0.201
22	H	0.200

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	11.009	0.000	-0.000
y	0.000	11.008	0.000
z	-0.000	0.000	11.045

<r²> (average value of r²) Å²

<r²>	235.008
(<r²>)^1/2	15.330

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

using model chemistry: TPSSh/3-21G*

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/3-21G*

States and conformations

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