CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-313.315611
Energy at 298.15K	-313.332831
HF Energy	-313.315611
Nuclear repulsion energy	410.922190

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2943	0.00
2	A₁	3053	2939	0.00
3	A₁	3031	2918	0.00
4	A₁	1530	1473	0.00
5	A₁	1361	1311	0.00
6	A₁	1261	1214	0.00
7	A₁	1031	992	0.00
8	A₁	927	892	0.00
9	A₁	789	760	0.00
10	A₁	637	613	0.00
11	A₁	33	32	0.00
12	A₂	3074	2960	0.35
13	A₂	3047	2933	206.97
14	A₂	3022	2909	30.98
15	A₂	1502	1446	2.54
16	A₂	1375	1324	0.78
17	A₂	1136	1093	0.00
18	A₂	991	954	1.54
19	A₂	797	767	0.34
20	A₂	795	765	0.19
21	E	3081	2966	115.22
21	E	3081	2966	115.23
22	E	3055	2941	0.61
22	E	3055	2941	0.61
23	E	3037	2924	103.62
23	E	3037	2924	103.62
24	E	3024	2911	0.11
24	E	3024	2911	0.11
25	E	1508	1451	8.69
25	E	1508	1451	8.69
26	E	1487	1432	0.00
26	E	1487	1432	0.00
27	E	1385	1333	0.00
27	E	1385	1333	0.00
28	E	1351	1301	0.00
28	E	1351	1301	0.00
29	E	1337	1287	0.00
29	E	1337	1287	0.00
30	E	1297	1249	3.23
30	E	1297	1249	3.22
31	E	1258	1211	0.01
31	E	1258	1211	0.01
32	E	1165	1122	0.05
32	E	1165	1122	0.05
33	E	1117	1075	0.00
33	E	1117	1075	0.00
34	E	1064	1025	0.00
34	E	1064	1025	0.00
35	E	963	927	0.00
35	E	963	927	0.00
36	E	873	840	1.93
36	E	873	840	1.93
37	E	827	796	0.50
37	E	827	796	0.50
38	E	507	488	0.00
38	E	507	488	0.00
39	E	374	360	0.10
39	E	374	360	0.10
40	E	274	263	0.00
40	E	274	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45206.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 43520.4 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 B3LYPultrafine/6-31+G**

A	B	C
0.08077	0.07776	0.07776

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.014	1.452	0.780
C4	1.265	-0.714	0.780
C5	-1.251	-0.738	0.780
C6	0.014	1.452	-0.780
C7	-1.265	-0.714	-0.780
C8	1.251	-0.738	-0.780
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.848	1.997	1.184
H12	-0.909	1.966	1.152
H13	1.306	-1.733	1.184
H14	2.157	-0.196	1.152
H15	-2.154	-0.264	1.184
H16	-1.248	-1.770	1.152
H17	-0.848	1.997	-1.184
H18	0.909	1.966	-1.152
H19	-1.306	-1.733	-1.184
H20	-2.157	-0.196	-1.152
H21	2.154	-0.264	-1.184
H22	1.248	-1.770	-1.152

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		2.6003	1.5428	1.5428	1.5428	2.5368	2.5368	2.5368	1.0971	3.6973	2.1728	2.1713	2.1728	2.1713	2.1728	2.1713	3.2981	3.2717	3.2981	3.2717	3.2981	3.2717
C2	2.6003		2.5368	2.5368	2.5368	1.5428	1.5428	1.5428	3.6973	1.0971	3.2981	3.2717	3.2981	3.2717	3.2981	3.2717	2.1728	2.1713	2.1728	2.1713	2.1728	2.1713
C3	1.5428	2.5368		2.5156	2.5156	1.5597	2.9477	2.9716	2.1739	3.4932	1.0969	1.0970	3.4714	2.7515	2.7726	3.4709	2.2017	2.2015	3.9584	3.3228	3.3913	3.9635
C4	1.5428	2.5368	2.5156		2.5156	2.9477	2.9716	1.5597	2.1739	3.4932	2.7726	3.4709	1.0969	1.0970	3.4714	2.7515	3.9584	3.3228	3.3913	3.9635	2.2017	2.2015
C5	1.5428	2.5368	2.5156	2.5156		2.9716	1.5597	2.9477	2.1739	3.4932	3.4714	2.7515	2.7726	3.4709	1.0969	1.0970	3.3913	3.9635	2.2017	2.2015	3.9584	3.3228
C6	2.5368	1.5428	1.5597	2.9477	2.9716		2.5156	2.5156	3.4932	2.1739	2.2017	2.2015	3.9584	3.3228	3.3913	3.9635	1.0969	1.0970	3.4714	2.7515	2.7726	3.4709
C7	2.5368	1.5428	2.9477	2.9716	1.5597	2.5156		2.5156	3.4932	2.1739	3.9584	3.3228	3.3913	3.9635	2.2017	2.2015	2.7726	3.4709	1.0969	1.0970	3.4714	2.7515
C8	2.5368	1.5428	2.9716	1.5597	2.9477	2.5156	2.5156		3.4932	2.1739	3.3913	3.9635	2.2017	2.2015	3.9584	3.3228	3.4714	2.7515	2.7726	3.4709	1.0969	1.0970
H9	1.0971	3.6973	2.1739	2.1739	2.1739	3.4932	3.4932	3.4932		4.7944	2.4860	2.4988	2.4860	2.4988	2.4860	2.4988	4.1870	4.1578	4.1870	4.1578	4.1870	4.1578
H10	3.6973	1.0971	3.4932	3.4932	3.4932	2.1739	2.1739	2.1739	4.7944		4.1870	4.1578	4.1870	4.1578	4.1870	4.1578	2.4860	2.4988	2.4860	2.4988	2.4860	2.4988
H11	2.1728	3.2981	1.0969	2.7726	3.4714	2.2017	3.9584	3.3913	2.4860	4.1870		1.7573	3.7580	2.5546	3.7580	4.3116	2.9122	2.3365	4.9149	4.3928	3.5249	4.4507
H12	2.1713	3.2717	1.0970	3.4709	2.7515	2.2015	3.3228	3.9635	2.4988	4.1578	1.7573		4.3116	3.7521	2.5546	3.7521	2.3365	2.9343	4.3928	3.3971	4.4507	4.8911
H13	2.1728	3.2981	3.4714	1.0969	2.7726	3.9584	3.3913	2.2017	2.4860	4.1870	3.7580	4.3116		1.7573	3.7580	2.5546	4.9149	4.3928	3.5249	4.4507	2.9122	2.3365
H14	2.1713	3.2717	2.7515	1.0970	3.4709	3.3228	3.9635	2.2015	2.4988	4.1578	2.5546	3.7521	1.7573		4.3116	3.7521	4.3928	3.3971	4.4507	4.8911	2.3365	2.9343
H15	2.1728	3.2981	2.7726	3.4714	1.0969	3.3913	2.2017	3.9584	2.4860	4.1870	3.7580	2.5546	3.7580	4.3116		1.7573	3.5249	4.4507	2.9122	2.3365	4.9149	4.3928
H16	2.1713	3.2717	3.4709	2.7515	1.0970	3.9635	2.2015	3.3228	2.4988	4.1578	4.3116	3.7521	2.5546	3.7521	1.7573		4.4507	4.8911	2.3365	2.9343	4.3928	3.3971
H17	3.2981	2.1728	2.2017	3.9584	3.3913	1.0969	2.7726	3.4714	4.1870	2.4860	2.9122	2.3365	4.9149	4.3928	3.5249	4.4507		1.7573	3.7580	2.5546	3.7580	4.3116
H18	3.2717	2.1713	2.2015	3.3228	3.9635	1.0970	3.4709	2.7515	4.1578	2.4988	2.3365	2.9343	4.3928	3.3971	4.4507	4.8911	1.7573		4.3116	3.7521	2.5546	3.7521
H19	3.2981	2.1728	3.9584	3.3913	2.2017	3.4714	1.0969	2.7726	4.1870	2.4860	4.9149	4.3928	3.5249	4.4507	2.9122	2.3365	3.7580	4.3116		1.7573	3.7580	2.5546
H20	3.2717	2.1713	3.3228	3.9635	2.2015	2.7515	1.0970	3.4709	4.1578	2.4988	4.3928	3.3971	4.4507	4.8911	2.3365	2.9343	2.5546	3.7521	1.7573		4.3116	3.7521
H21	3.2981	2.1728	3.3913	2.2017	3.9584	2.7726	3.4714	1.0969	4.1870	2.4860	3.5249	4.4507	2.9122	2.3365	4.9149	4.3928	3.7580	2.5546	3.7580	4.3116		1.7573
H22	3.2717	2.1713	3.9635	2.2015	3.3228	3.4709	2.7515	1.0970	4.1578	2.4988	4.4507	4.8911	2.3365	2.9343	4.3928	3.3971	4.3116	3.7521	2.5546	3.7521	1.7573

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	109.700	C1	C3	H11	109.645
C1	C3	H12	109.523	C1	C4	C8	109.701
C1	C4	H13	109.645	C1	C4	H14	109.523
C1	C5	C7	109.700	C1	C5	H15	109.645
C1	C5	H17	73.320	C2	C6	C3	109.700
C2	C6	H17	109.645	C2	C6	H18	109.523
C2	C7	C5	109.701	C2	C7	H19	109.645
C2	C7	H20	109.523	C2	C8	C4	109.700
C2	C8	H21	109.645	C2	C8	H22	109.523
C3	C1	C4	109.227	C3	C1	C5	109.227
C3	C1	H9	109.714	C3	C6	H17	110.741
C3	C6	H18	110.720	C4	C1	C5	109.227
C4	C1	H9	109.714	C4	C8	H21	110.741
C4	C8	H22	110.720	C5	C1	H9	109.714
C5	C7	H19	110.741	C5	C7	H20	110.720
C6	C2	C7	109.227	C6	C2	C8	109.227
C6	C2	H10	109.714	C6	C3	H11	110.741
C6	C3	H12	110.720	C7	C2	C8	109.227
C7	C2	H10	109.714	C7	C5	H15	110.741
C7	C5	H16	110.720	C8	C2	H10	109.714
C8	C4	H13	110.741	C8	C4	H14	110.720
H11	C3	H12	106.455	H13	C4	H14	106.455
H15	C5	H16	106.455	H17	C6	H18	106.455
H19	C7	H20	106.455	H21	C8	H22	106.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.222
2	C	0.222
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	H	0.115
10	H	0.115
11	H	0.135
12	H	0.134
13	H	0.135
14	H	0.134
15	H	0.135
16	H	0.134
17	H	0.135
18	H	0.134
19	H	0.135
20	H	0.134
21	H	0.135
22	H	0.134

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	-52.554	0.000	0.000
y	0.000	-52.554	0.000
z	0.000	0.000	-52.701

Traceless
	x	y	z
x	0.073	0.000	0.000
y	0.000	0.073	0.000
z	0.000	0.000	-0.147

Polar
3z²-r²	-0.293
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	12.736	0.000	0.000
y	0.000	12.736	0.000
z	0.000	0.000	12.847

<r²> (average value of r²) Å²

<r²>	235.225
(<r²>)^1/2	15.337

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31+G**

States and conformations

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