CCCBDB calculation results Page

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

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-313.028947
Energy at 298.15K	-313.046290
HF Energy	-312.637949
Nuclear repulsion energy	413.169830

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2943	0.00
2	A₁	3074	2934	0.00
3	A₁	3054	2915	0.00
4	A₁	1541	1471	0.00
5	A₁	1376	1313	0.00
6	A₁	1275	1217	0.00
7	A₁	1042	995	0.00
8	A₁	938	895	0.00
9	A₁	801	765	0.00
10	A₁	640	611	0.00
11	A₁	61	58	0.00
12	A₂	3099	2957	7.85
13	A₂	3072	2932	160.01
14	A₂	3044	2905	38.54
15	A₂	1512	1443	3.06
16	A₂	1391	1327	0.04
17	A₂	1150	1098	0.01
18	A₂	1004	958	1.57
19	A₂	809	772	0.56
20	A₂	792	756	0.31
21	E	3105	2963	98.97
21	E	3105	2963	99.00
22	E	3080	2940	9.99
22	E	3080	2940	9.98
23	E	3057	2918	81.81
23	E	3057	2918	81.83
24	E	3046	2907	2.33
24	E	3046	2907	2.33
25	E	1519	1450	8.96
25	E	1519	1450	8.95
26	E	1499	1430	0.04
26	E	1499	1430	0.04
27	E	1402	1338	0.05
27	E	1402	1338	0.05
28	E	1363	1301	0.03
28	E	1363	1301	0.03
29	E	1348	1287	0.03
29	E	1348	1287	0.03
30	E	1313	1253	3.17
30	E	1313	1253	3.17
31	E	1271	1213	0.24
31	E	1271	1213	0.24
32	E	1172	1119	0.05
32	E	1172	1119	0.05
33	E	1125	1073	0.12
33	E	1125	1073	0.12
34	E	1078	1029	0.01
34	E	1078	1029	0.01
35	E	975	931	0.01
35	E	975	931	0.01
36	E	883	843	1.77
36	E	883	843	1.77
37	E	837	799	0.52
37	E	837	799	0.52
38	E	496	474	0.00
38	E	496	474	0.00
39	E	378	360	0.08
39	E	378	360	0.08
40	E	269	256	0.01
40	E	269	256	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45592.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 43513.4 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 B2PLYP/TZVP

A	B	C
0.08166	0.07872	0.07872

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.068	1.443	0.773
C4	1.283	-0.663	0.773
C5	-1.215	-0.780	0.773
C6	0.068	1.443	-0.773
C7	-1.283	-0.663	-0.773
C8	1.215	-0.780	-0.773
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.724	2.041	1.230
H12	-1.016	1.893	1.077
H13	1.406	-1.647	1.230
H14	2.147	-0.067	1.077
H15	-2.129	-0.394	1.230
H16	-1.132	-1.826	1.077
H17	-0.724	2.041	-1.230
H18	1.016	1.893	-1.077
H19	-1.406	-1.647	-1.230
H20	-2.147	-0.067	-1.077
H21	2.129	-0.394	-1.230
H22	1.132	-1.826	-1.077

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		2.5896	1.5355	1.5355	1.5355	2.5224	2.5224	2.5224	1.0922	3.6818	2.1665	2.1594	2.1665	2.1594	2.1665	2.1594	3.3260	3.2001	3.3260	3.2001	3.3260	3.2001
C2	2.5896		2.5224	2.5224	2.5224	1.5355	1.5355	1.5355	3.6818	1.0922	3.3260	3.2001	3.3260	3.2001	3.3260	3.2001	2.1665	2.1594	2.1665	2.1594	2.1665	2.1594
C3	1.5355	2.5224		2.5014	2.5014	1.5525	2.8812	2.9963	2.1656	3.4746	1.0920	1.0927	3.4534	2.6977	2.7985	3.4510	2.1910	2.1909	3.9178	3.1666	3.4945	3.9429
C4	1.5355	2.5224	2.5014		2.5014	2.8812	2.9963	1.5525	2.1656	3.4746	2.7985	3.4510	1.0920	1.0927	3.4534	2.6977	3.9178	3.1666	3.4945	3.9429	2.1910	2.1909
C5	1.5355	2.5224	2.5014	2.5014		2.9963	1.5525	2.8812	2.1656	3.4746	3.4534	2.6977	2.7985	3.4510	1.0920	1.0927	3.4945	3.9429	2.1910	2.1909	3.9178	3.1666
C6	2.5224	1.5355	1.5525	2.8812	2.9963		2.5014	2.5014	3.4746	2.1656	2.1910	2.1909	3.9178	3.1666	3.4945	3.9429	1.0920	1.0927	3.4534	2.6977	2.7985	3.4510
C7	2.5224	1.5355	2.8812	2.9963	1.5525	2.5014		2.5014	3.4746	2.1656	3.9178	3.1666	3.4945	3.9429	2.1910	2.1909	2.7985	3.4510	1.0920	1.0927	3.4534	2.6977
C8	2.5224	1.5355	2.9963	1.5525	2.8812	2.5014	2.5014		3.4746	2.1656	3.4945	3.9429	2.1910	2.1909	3.9178	3.1666	3.4534	2.6977	2.7985	3.4510	1.0920	1.0927
H9	1.0922	3.6818	2.1656	2.1656	2.1656	3.4746	3.4746	3.4746		4.7740	2.4553	2.5164	2.4553	2.5164	2.4553	2.5164	4.2155	4.0761	4.2155	4.0761	4.2155	4.0761
H10	3.6818	1.0922	3.4746	3.4746	3.4746	2.1656	2.1656	2.1656	4.7740		4.2155	4.0761	4.2155	4.0761	4.2155	4.0761	2.4553	2.5164	2.4553	2.5164	2.4553	2.5164
H11	2.1665	3.3260	1.0920	2.7985	3.4534	2.1910	3.9178	3.4945	2.4553	4.2155		1.7522	3.7507	2.5484	3.7507	4.2919	2.8536	2.3298	4.9179	4.2434	3.7355	4.5213
H12	2.1594	3.2001	1.0927	3.4510	2.6977	2.1909	3.1666	3.9429	2.5164	4.0761	1.7522		4.2919	3.7212	2.5484	3.7212	2.3298	2.9607	4.2434	3.1244	4.5213	4.8046
H13	2.1665	3.3260	3.4534	1.0920	2.7985	3.9178	3.4945	2.1910	2.4553	4.2155	3.7507	4.2919		1.7522	3.7507	2.5484	4.9179	4.2434	3.7355	4.5213	2.8536	2.3298
H14	2.1594	3.2001	2.6977	1.0927	3.4510	3.1666	3.9429	2.1909	2.5164	4.0761	2.5484	3.7212	1.7522		4.2919	3.7212	4.2434	3.1244	4.5213	4.8046	2.3298	2.9607
H15	2.1665	3.3260	2.7985	3.4534	1.0920	3.4945	2.1910	3.9178	2.4553	4.2155	3.7507	2.5484	3.7507	4.2919		1.7522	3.7355	4.5213	2.8536	2.3298	4.9179	4.2434
H16	2.1594	3.2001	3.4510	2.6977	1.0927	3.9429	2.1909	3.1666	2.5164	4.0761	4.2919	3.7212	2.5484	3.7212	1.7522		4.5213	4.8046	2.3298	2.9607	4.2434	3.1244
H17	3.3260	2.1665	2.1910	3.9178	3.4945	1.0920	2.7985	3.4534	4.2155	2.4553	2.8536	2.3298	4.9179	4.2434	3.7355	4.5213		1.7522	3.7507	2.5484	3.7507	4.2919
H18	3.2001	2.1594	2.1909	3.1666	3.9429	1.0927	3.4510	2.6977	4.0761	2.5164	2.3298	2.9607	4.2434	3.1244	4.5213	4.8046	1.7522		4.2919	3.7212	2.5484	3.7212
H19	3.3260	2.1665	3.9178	3.4945	2.1910	3.4534	1.0920	2.7985	4.2155	2.4553	4.9179	4.2434	3.7355	4.5213	2.8536	2.3298	3.7507	4.2919		1.7522	3.7507	2.5484
H20	3.2001	2.1594	3.1666	3.9429	2.1909	2.6977	1.0927	3.4510	4.0761	2.5164	4.2434	3.1244	4.5213	4.8046	2.3298	2.9607	2.5484	3.7212	1.7522		4.2919	3.7212
H21	3.3260	2.1665	3.4945	2.1910	3.9178	2.7985	3.4534	1.0920	4.2155	2.4553	3.7355	4.5213	2.8536	2.3298	4.9179	4.2434	3.7507	2.5484	3.7507	4.2919		1.7522
H22	3.2001	2.1594	3.9429	2.1909	3.1666	3.4510	2.6977	1.0927	4.0761	2.5164	4.5213	4.8046	2.3298	2.9607	4.2434	3.1244	4.2919	3.7212	2.5484	3.7212	1.7522

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	109.543	C1	C3	H11	109.934
C1	C3	H12	109.346	C1	C4	C8	109.543
C1	C4	H13	109.934	C1	C4	H14	109.346
C1	C5	C7	109.543	C1	C5	H15	109.934
C1	C5	H17	70.927	C2	C6	C3	109.543
C2	C6	H17	109.934	C2	C6	H18	109.346
C2	C7	C5	109.543	C2	C7	H19	109.934
C2	C7	H20	109.346	C2	C8	C4	109.543
C2	C8	H21	109.934	C2	C8	H22	109.346
C3	C1	C4	109.084	C3	C1	C5	109.084
C3	C1	H9	109.856	C3	C6	H17	110.684
C3	C6	H18	110.639	C4	C1	C5	109.084
C4	C1	H9	109.856	C4	C8	H21	110.685
C4	C8	H22	110.639	C5	C1	H9	109.856
C5	C7	H19	110.685	C5	C7	H20	110.639
C6	C2	C7	109.084	C6	C2	C8	109.084
C6	C2	H10	109.856	C6	C3	H11	110.684
C6	C3	H12	110.639	C7	C2	C8	109.084
C7	C2	H10	109.856	C7	C5	H15	110.685
C7	C5	H16	110.639	C8	C2	H10	109.856
C8	C4	H13	110.685	C8	C4	H14	110.639
H11	C3	H12	106.650	H13	C4	H14	106.649
H15	C5	H16	106.650	H17	C6	H18	106.650
H19	C7	H20	106.649	H21	C8	H22	106.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	0.083
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	C	-0.316
8	C	-0.316
9	H	0.152
10	H	0.152
11	H	0.117
12	H	0.120
13	H	0.117
14	H	0.120
15	H	0.117
16	H	0.120
17	H	0.117
18	H	0.120
19	H	0.117
20	H	0.120
21	H	0.117
22	H	0.120

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	-52.645	0.000	0.000
y	0.000	-52.645	0.000
z	0.000	0.000	-52.819

Traceless
	x	y	z
x	0.087	0.000	0.000
y	0.000	0.087	0.000
z	0.000	0.000	-0.174

Polar
3z²-r²	-0.348
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	12.601	0.000	0.000
y	0.000	12.601	0.000
z	0.000	0.000	12.657

<r²> (average value of r²) Å²

<r²>	232.903
(<r²>)^1/2	15.261

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

using model chemistry: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

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