CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-313.154716
Energy at 298.15K	-313.172128
HF Energy	-313.154716
Nuclear repulsion energy	413.520761

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2948	0.15
2	A₁	3080	2933	0.00
3	A₁	3059	2913	0.27
4	A₁	1529	1456	0.04
5	A₁	1371	1305	0.00
6	A₁	1262	1201	0.05
7	A₁	1140	1086	0.02
8	A₁	1046	996	0.00
9	A₁	932	887	0.00
10	A₁	811	772	0.00
11	A₁	633	603	0.00
12	A₁	112	107	0.00
13	A₂	3110	2961	16.11
14	A₂	3078	2931	137.45
15	A₂	3050	2905	41.25
16	A₂	1497	1425	3.55
17	A₂	1376	1310	0.00
18	A₂	1005	957	1.36
19	A₂	821	782	0.55
20	A₂	766	730	0.10
21	E	3114	2965	79.46
21	E	3113	2965	84.17
22	E	3093	2945	17.51
22	E	3093	2945	20.22
23	E	3061	2914	79.55
23	E	3061	2914	76.38
24	E	3053	2907	7.39
24	E	3053	2907	5.64
25	E	1507	1435	10.39
25	E	1505	1433	10.72
26	E	1486	1415	0.08
26	E	1485	1414	0.21
27	E	1384	1318	0.16
27	E	1383	1317	0.15
28	E	1366	1301	0.03
28	E	1365	1300	0.03
29	E	1334	1270	0.00
29	E	1331	1268	0.00
30	E	1311	1249	2.32
30	E	1311	1248	2.30
31	E	1259	1199	0.55
31	E	1257	1197	0.49
32	E	1154	1099	0.17
32	E	1152	1097	0.19
33	E	1119	1065	0.29
33	E	1118	1065	0.27
34	E	1091	1039	0.11
34	E	1088	1036	0.10
35	E	979	933	0.03
35	E	979	933	0.04
36	E	892	849	1.38
36	E	890	847	1.27
37	E	831	791	0.67
37	E	829	789	0.70
38	E	506	482	0.03
38	E	505	481	0.04
39	E	375	357	0.10
39	E	372	354	0.09
40	E	282	268	0.01
40	E	276	262	0.03

Unscaled Zero Point Vibrational Energy (zpe) 45566.6 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 43388.5 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 M06-2X/6-31+G**

A	B	C
0.08176	0.07914	0.07914

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

Geometric Data calculated at M06-2X/6-31+G**

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	-0.120	1.438	0.766
C4	1.305	-0.615	0.766
C5	-1.185	-0.823	0.766
C6	0.120	1.438	-0.766
C7	-1.305	-0.615	-0.766
C8	1.185	-0.823	-0.766
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.600	2.090	1.271
H12	-1.119	1.827	1.000
H13	1.510	-1.565	1.271
H14	2.141	0.056	1.000
H15	-2.110	-0.525	1.271
H16	-1.023	-1.882	1.000
H17	-0.600	2.090	-1.271
H18	1.119	1.827	-1.000
H19	-1.510	-1.565	-1.271
H20	-2.141	0.056	-1.000
H21	2.110	-0.525	-1.271
H22	1.023	-1.882	-1.000

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	1.5370	1.5370	1.5370	2.5168	2.5168	2.5168	1.0955	3.6882	2.1749	2.1626	2.1749	2.1626	2.1749	2.1626	3.3646	3.1402	3.3646	3.1402	3.3646	3.1402
C2	2.5927		2.5168	2.5168	2.5168	1.5370	1.5370	1.5370	3.6882	1.0955	3.3646	3.1402	3.3646	3.1402	3.3646	3.1402	2.1749	2.1626	2.1749	2.1626	2.1749	2.1626
C3	1.5370	2.5168		2.4986	2.4986	1.5508	2.8218	3.0266	2.1736	3.4718	1.0955	1.0969	3.4537	2.6607	2.8405	3.4482	2.1922	2.1920	3.8854	3.0187	3.6025	3.9301
C4	1.5370	2.5168	2.4986		2.4986	2.8218	3.0266	1.5508	2.1736	3.4718	2.8405	3.4482	1.0955	1.0969	3.4537	2.6607	3.8854	3.0187	3.6025	3.9301	2.1922	2.1920
C5	1.5370	2.5168	2.4986	2.4986		3.0266	1.5508	2.8218	2.1736	3.4718	3.4537	2.6607	2.8405	3.4482	1.0955	1.0969	3.6025	3.9301	2.1922	2.1920	3.8854	3.0187
C6	2.5168	1.5370	1.5508	2.8218	3.0266		2.4986	2.4986	3.4718	2.1736	2.1922	2.1920	3.8854	3.0187	3.6025	3.9301	1.0955	1.0969	3.4537	2.6607	2.8405	3.4482
C7	2.5168	1.5370	2.8218	3.0266	1.5508	2.4986		2.4986	3.4718	2.1736	3.8854	3.0187	3.6025	3.9301	2.1922	2.1920	2.8405	3.4482	1.0955	1.0969	3.4537	2.6607
C8	2.5168	1.5370	3.0266	1.5508	2.8218	2.4986	2.4986		3.4718	2.1736	3.6025	3.9301	2.1922	2.1920	3.8854	3.0187	3.4537	2.6607	2.8405	3.4482	1.0955	1.0969
H9	1.0955	3.6882	2.1736	2.1736	2.1736	3.4718	3.4718	3.4718		4.7838	2.4466	2.5547	2.4466	2.5547	2.4466	2.5547	4.2598	4.0115	4.2598	4.0115	4.2598	4.0115
H10	3.6882	1.0955	3.4718	3.4718	3.4718	2.1736	2.1736	2.1736	4.7838		4.2598	4.0115	4.2598	4.0115	4.2598	4.0115	2.4466	2.5547	2.4466	2.5547	2.4466	2.5547
H11	2.1749	3.3646	1.0955	2.8405	3.4537	2.1922	3.8854	3.6025	2.4466	4.2598		1.7602	3.7668	2.5668	3.7668	4.2998	2.8111	2.3440	4.9270	4.1003	3.9476	4.5952
H12	2.1626	3.1402	1.0969	3.4482	2.6607	2.1920	3.0187	3.9301	2.5547	4.0115	1.7602		4.2998	3.7103	2.5668	3.7103	2.3440	3.0009	4.1003	2.8601	4.5952	4.7265
H13	2.1749	3.3646	3.4537	1.0955	2.8405	3.8854	3.6025	2.1922	2.4466	4.2598	3.7668	4.2998		1.7602	3.7668	2.5668	4.9270	4.1003	3.9476	4.5952	2.8111	2.3440
H14	2.1626	3.1402	2.6607	1.0969	3.4482	3.0187	3.9301	2.1920	2.5547	4.0115	2.5668	3.7103	1.7602		4.2998	3.7103	4.1003	2.8601	4.5952	4.7265	2.3440	3.0009
H15	2.1749	3.3646	2.8405	3.4537	1.0955	3.6025	2.1922	3.8854	2.4466	4.2598	3.7668	2.5668	3.7668	4.2998		1.7602	3.9476	4.5952	2.8111	2.3440	4.9270	4.1003
H16	2.1626	3.1402	3.4482	2.6607	1.0969	3.9301	2.1920	3.0187	2.5547	4.0115	4.2998	3.7103	2.5668	3.7103	1.7602		4.5952	4.7265	2.3440	3.0009	4.1003	2.8601
H17	3.3646	2.1749	2.1922	3.8854	3.6025	1.0955	2.8405	3.4537	4.2598	2.4466	2.8111	2.3440	4.9270	4.1003	3.9476	4.5952		1.7602	3.7668	2.5668	3.7668	4.2998
H18	3.1402	2.1626	2.1920	3.0187	3.9301	1.0969	3.4482	2.6607	4.0115	2.5547	2.3440	3.0009	4.1003	2.8601	4.5952	4.7265	1.7602		4.2998	3.7103	2.5668	3.7103
H19	3.3646	2.1749	3.8854	3.6025	2.1922	3.4537	1.0955	2.8405	4.2598	2.4466	4.9270	4.1003	3.9476	4.5952	2.8111	2.3440	3.7668	4.2998		1.7602	3.7668	2.5668
H20	3.1402	2.1626	3.0187	3.9301	2.1920	2.6607	1.0969	3.4482	4.0115	2.5547	4.1003	2.8601	4.5952	4.7265	2.3440	3.0009	2.5668	3.7103	1.7602		4.2998	3.7103
H21	3.3646	2.1749	3.6025	2.1922	3.8854	2.8405	3.4537	1.0955	4.2598	2.4466	3.9476	4.5952	2.8111	2.3440	4.9270	4.1003	3.7668	2.5668	3.7668	4.2998		1.7602
H22	3.1402	2.1626	3.9301	2.1920	3.0187	3.4482	2.6607	1.0969	4.0115	2.5547	4.5952	4.7265	2.3440	3.0009	4.1003	2.8601	4.2998	3.7103	2.5668	3.7103	1.7602

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	109.192	C1	C3	H11	110.291
C1	C3	H12	109.238	C1	C4	C8	109.192
C1	C4	H13	110.291	C1	C4	H14	109.238
C1	C5	C7	109.192	C1	C5	H15	110.291
C1	C5	H17	68.717	C2	C6	C3	109.192
C2	C6	H17	110.291	C2	C6	H18	109.238
C2	C7	C5	109.192	C2	C7	H19	110.291
C2	C7	H20	109.238	C2	C8	C4	109.192
C2	C8	H21	110.291	C2	C8	H22	109.238
C3	C1	C4	108.749	C3	C1	C5	108.749
C3	C1	H9	110.184	C3	C6	H17	110.693
C3	C6	H18	110.588	C4	C1	C5	108.749
C4	C1	H9	110.184	C4	C8	H21	110.694
C4	C8	H22	110.588	C5	C1	H9	110.184
C5	C7	H19	110.694	C5	C7	H20	110.588
C6	C2	C7	108.749	C6	C2	C8	108.749
C6	C2	H10	110.184	C6	C3	H11	110.693
C6	C3	H12	110.588	C7	C2	C8	108.749
C7	C2	H10	110.184	C7	C5	H15	110.694
C7	C5	H16	110.588	C8	C2	H10	110.184
C8	C4	H13	110.694	C8	C4	H14	110.588
H11	C3	H12	106.809	H13	C4	H14	106.809
H15	C5	H16	106.809	H17	C6	H18	106.809
H19	C7	H20	106.809	H21	C8	H22	106.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.033
3	C	-0.347
4	C	-0.347
5	C	-0.346
6	C	-0.347
7	C	-0.347
8	C	-0.346
9	H	0.144
10	H	0.144
11	H	0.156
12	H	0.154
13	H	0.156
14	H	0.154
15	H	0.156
16	H	0.154
17	H	0.156
18	H	0.154
19	H	0.156
20	H	0.154
21	H	0.156
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	-52.403	0.000	0.000
y	0.000	-52.403	0.000
z	0.000	0.000	-52.497

Traceless
	x	y	z
x	0.047	0.000	0.000
y	0.000	0.046	0.000
z	0.000	0.000	-0.094

Polar
3z²-r²	-0.187
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	12.544	0.000	0.001
y	0.000	12.540	0.000
z	0.001	0.000	12.610

<r²> (average value of r²) Å²

<r²>	232.000
(<r²>)^1/2	15.232

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

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