CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-313.353280
Energy at 298.15K	-313.370535
HF Energy	-313.353280
Nuclear repulsion energy	411.478935

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2949	0.00
2	A₁	3040	2938	0.00
3	A₁	3025	2923	0.00
4	A₁	1541	1489	0.00
5	A₁	1366	1320	0.00
6	A₁	1274	1231	0.00
7	A₁	1034	999	0.00
8	A₁	934	902	0.00
9	A₁	791	764	0.00
10	A₁	638	617	0.00
11	A₁	32	31	0.00
12	A₂	3064	2961	0.19
13	A₂	3041	2939	217.90
14	A₂	3016	2914	25.67
15	A₂	1514	1463	3.44
16	A₂	1384	1338	0.07
17	A₂	1150	1111	0.00
18	A₂	995	961	1.51
19	A₂	800	773	0.26
20	A₂	798	771	0.66
21	E	3072	2968	127.39
21	E	3072	2968	127.40
22	E	3044	2941	0.45
22	E	3044	2941	0.45
23	E	3032	2929	99.90
23	E	3032	2929	99.90
24	E	3018	2916	0.05
24	E	3018	2916	0.05
25	E	1519	1468	9.69
25	E	1519	1468	9.69
26	E	1499	1449	0.00
26	E	1499	1449	0.00
27	E	1394	1347	0.04
27	E	1394	1347	0.04
28	E	1359	1313	0.00
28	E	1359	1313	0.00
29	E	1347	1302	0.00
29	E	1347	1302	0.00
30	E	1307	1263	3.83
30	E	1307	1263	3.83
31	E	1268	1225	0.00
31	E	1268	1225	0.00
32	E	1170	1131	0.06
32	E	1170	1131	0.06
33	E	1123	1085	0.00
33	E	1123	1085	0.00
34	E	1066	1031	0.01
34	E	1066	1031	0.01
35	E	965	932	0.00
35	E	965	932	0.00
36	E	875	846	2.06
36	E	875	846	2.06
37	E	830	802	0.66
37	E	830	802	0.66
38	E	509	492	0.00
38	E	509	492	0.00
39	E	376	364	0.05
39	E	376	364	0.05
40	E	274	265	0.00
40	E	274	265	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45290.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 43764.3 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 B3LYPultrafine/6-311G*

A	B	C
0.08100	0.07796	0.07796

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.008	1.450	0.779
C4	1.260	-0.718	0.779
C5	-1.252	-0.732	0.779
C6	0.008	1.450	-0.779
C7	-1.260	-0.718	-0.779
C8	1.252	-0.732	-0.779
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.857	1.989	1.177
H12	-0.894	1.971	1.157
H13	1.294	-1.737	1.177
H14	2.154	-0.211	1.157
H15	-2.152	-0.252	1.177
H16	-1.260	-1.760	1.157
H17	-0.857	1.989	-1.177
H18	0.894	1.971	-1.157
H19	-1.294	-1.737	-1.177
H20	-2.154	-0.211	-1.157
H21	2.152	-0.252	-1.177
H22	1.260	-1.760	-1.157

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		2.5978	1.5407	1.5407	1.5407	2.5336	2.5336	2.5336	1.0955	3.6932	2.1698	2.1689	2.1698	2.1689	2.1698	2.1689	3.2895	3.2737	3.2895	3.2737	3.2895	3.2737
C2	2.5978		2.5336	2.5336	2.5336	1.5407	1.5407	1.5407	3.6932	1.0955	3.2895	3.2737	3.2895	3.2737	3.2895	3.2737	2.1698	2.1689	2.1698	2.1689	2.1698	2.1689
C3	1.5407	2.5336		2.5118	2.5118	1.5575	2.9482	2.9626	2.1710	3.4887	1.0949	1.0950	3.4663	2.7531	2.7657	3.4660	2.1988	2.1987	3.9542	3.3334	3.3744	3.9574
C4	1.5407	2.5336	2.5118		2.5118	2.9482	2.9626	1.5575	2.1710	3.4887	2.7657	3.4660	1.0949	1.0950	3.4663	2.7531	3.9542	3.3334	3.3744	3.9574	2.1988	2.1987
C5	1.5407	2.5336	2.5118	2.5118		2.9626	1.5575	2.9482	2.1710	3.4887	3.4663	2.7531	2.7657	3.4660	1.0949	1.0950	3.3744	3.9574	2.1988	2.1987	3.9542	3.3334
C6	2.5336	1.5407	1.5575	2.9482	2.9626		2.5118	2.5118	3.4887	2.1710	2.1988	2.1987	3.9542	3.3334	3.3744	3.9574	1.0949	1.0950	3.4663	2.7531	2.7657	3.4660
C7	2.5336	1.5407	2.9482	2.9626	1.5575	2.5118		2.5118	3.4887	2.1710	3.9542	3.3334	3.3744	3.9574	2.1988	2.1987	2.7657	3.4660	1.0949	1.0950	3.4663	2.7531
C8	2.5336	1.5407	2.9626	1.5575	2.9482	2.5118	2.5118		3.4887	2.1710	3.3744	3.9574	2.1988	2.1987	3.9542	3.3334	3.4663	2.7531	2.7657	3.4660	1.0949	1.0950
H9	1.0955	3.6932	2.1710	2.1710	2.1710	3.4887	3.4887	3.4887		4.7887	2.4851	2.4928	2.4851	2.4928	2.4851	2.4928	4.1766	4.1592	4.1766	4.1592	4.1766	4.1592
H10	3.6932	1.0955	3.4887	3.4887	3.4887	2.1710	2.1710	2.1710	4.7887		4.1766	4.1592	4.1766	4.1592	4.1766	4.1592	2.4851	2.4928	2.4851	2.4928	2.4851	2.4928
H11	2.1698	3.2895	1.0949	2.7657	3.4663	2.1988	3.9542	3.3744	2.4851	4.1766		1.7518	3.7522	2.5541	3.7522	4.3058	2.9117	2.3343	4.9045	4.3998	3.4980	4.4346
H12	2.1689	3.2737	1.0950	3.4660	2.7531	2.1987	3.3334	3.9574	2.4928	4.1592	1.7518		4.3058	3.7486	2.5541	3.7486	2.3343	2.9251	4.3998	3.4215	4.4346	4.8904
H13	2.1698	3.2895	3.4663	1.0949	2.7657	3.9542	3.3744	2.1988	2.4851	4.1766	3.7522	4.3058		1.7518	3.7522	2.5541	4.9045	4.3998	3.4980	4.4346	2.9117	2.3343
H14	2.1689	3.2737	2.7531	1.0950	3.4660	3.3334	3.9574	2.1987	2.4928	4.1592	2.5541	3.7486	1.7518		4.3058	3.7486	4.3998	3.4215	4.4346	4.8904	2.3343	2.9251
H15	2.1698	3.2895	2.7657	3.4663	1.0949	3.3744	2.1988	3.9542	2.4851	4.1766	3.7522	2.5541	3.7522	4.3058		1.7518	3.4980	4.4346	2.9117	2.3343	4.9045	4.3998
H16	2.1689	3.2737	3.4660	2.7531	1.0950	3.9574	2.1987	3.3334	2.4928	4.1592	4.3058	3.7486	2.5541	3.7486	1.7518		4.4346	4.8904	2.3343	2.9251	4.3998	3.4215
H17	3.2895	2.1698	2.1988	3.9542	3.3744	1.0949	2.7657	3.4663	4.1766	2.4851	2.9117	2.3343	4.9045	4.3998	3.4980	4.4346		1.7518	3.7522	2.5541	3.7522	4.3058
H18	3.2737	2.1689	2.1987	3.3334	3.9574	1.0950	3.4660	2.7531	4.1592	2.4928	2.3343	2.9251	4.3998	3.4215	4.4346	4.8904	1.7518		4.3058	3.7486	2.5541	3.7486
H19	3.2895	2.1698	3.9542	3.3744	2.1988	3.4663	1.0949	2.7657	4.1766	2.4851	4.9045	4.3998	3.4980	4.4346	2.9117	2.3343	3.7522	4.3058		1.7518	3.7522	2.5541
H20	3.2737	2.1689	3.3334	3.9574	2.1987	2.7531	1.0950	3.4660	4.1592	2.4928	4.3998	3.4215	4.4346	4.8904	2.3343	2.9251	2.5541	3.7486	1.7518		4.3058	3.7486
H21	3.2895	2.1698	3.3744	2.1988	3.9542	2.7657	3.4663	1.0949	4.1766	2.4851	3.4980	4.4346	2.9117	2.3343	4.9045	4.3998	3.7522	2.5541	3.7522	4.3058		1.7518
H22	3.2737	2.1689	3.9574	2.1987	3.3334	3.4660	2.7531	1.0950	4.1592	2.4928	4.4346	4.8904	2.3343	2.9251	4.3998	3.4215	4.3058	3.7486	2.5541	3.7486	1.7518

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	109.728	C1	C3	H11	109.664
C1	C3	H12	109.592	C1	C4	C8	109.728
C1	C4	H13	109.664	C1	C4	H14	109.592
C1	C5	C7	109.728	C1	C5	H15	109.664
C1	C5	H17	73.577	C2	C6	C3	109.728
C2	C6	H17	109.664	C2	C6	H18	109.592
C2	C7	C5	109.728	C2	C7	H19	109.664
C2	C7	H20	109.592	C2	C8	C4	109.728
C2	C8	H21	109.664	C2	C8	H22	109.592
C3	C1	C4	109.208	C3	C1	C5	109.208
C3	C1	H9	109.733	C3	C6	H17	110.777
C3	C6	H18	110.770	C4	C1	C5	109.208
C4	C1	H9	109.733	C4	C8	H21	110.777
C4	C8	H22	110.771	C5	C1	H9	109.733
C5	C7	H19	110.777	C5	C7	H20	110.770
C6	C2	C7	109.208	C6	C2	C8	109.208
C6	C2	H10	109.733	C6	C3	H11	110.777
C6	C3	H12	110.770	C7	C2	C8	109.208
C7	C2	H10	109.733	C7	C5	H15	110.777
C7	C5	H16	110.771	C8	C2	H10	109.733
C8	C4	H13	110.777	C8	C4	H14	110.770
H11	C3	H12	106.249	H13	C4	H14	106.249
H15	C5	H16	106.249	H17	C6	H18	106.249
H19	C7	H20	106.249	H21	C8	H22	106.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.223
3	C	-0.398
4	C	-0.398
5	C	-0.398
6	C	-0.398
7	C	-0.398
8	C	-0.398
9	H	0.191
10	H	0.191
11	H	0.205
12	H	0.204
13	H	0.205
14	H	0.204
15	H	0.205
16	H	0.204
17	H	0.205
18	H	0.204
19	H	0.205
20	H	0.204
21	H	0.205
22	H	0.204

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	-52.412	0.000	0.000
y	0.000	-52.412	0.000
z	0.000	0.000	-52.604

Traceless
	x	y	z
x	0.096	0.000	0.000
y	0.000	0.096	0.000
z	0.000	0.000	-0.192

Polar
3z²-r²	-0.384
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	12.249	0.000	0.000
y	0.000	12.249	0.000
z	0.000	0.000	12.271

<r²> (average value of r²) Å²

<r²>	234.631
(<r²>)^1/2	15.318

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

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

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