CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-313.008826
Energy at 298.15K	-313.026240
HF Energy	-312.598169
Nuclear repulsion energy	412.607337

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3081	0.00
2	A₁	3073	3073	0.00
3	A₁	3053	3053	0.00
4	A₁	1560	1560	0.00
5	A₁	1382	1382	0.00
6	A₁	1286	1286	0.00
7	A₁	1049	1049	0.00
8	A₁	943	943	0.00
9	A₁	803	803	0.00
10	A₁	641	641	0.00
11	A₁	72	72	0.00
12	A₂	3098	3098	6.68
13	A₂	3069	3069	190.47
14	A₂	3043	3043	28.59
15	A₂	1532	1532	3.71
16	A₂	1393	1393	0.00
17	A₂	1160	1160	0.00
18	A₂	1005	1005	1.58
19	A₂	814	814	0.67
20	A₂	798	798	0.40
21	E	3105	3105	112.32
21	E	3105	3105	112.34
22	E	3079	3079	9.08
22	E	3079	3079	9.05
23	E	3058	3058	88.07
23	E	3058	3058	88.04
24	E	3046	3046	1.90
24	E	3046	3046	1.91
25	E	1537	1537	10.28
25	E	1537	1537	10.28
26	E	1518	1518	0.03
26	E	1518	1518	0.03
27	E	1406	1406	0.12
27	E	1406	1406	0.12
28	E	1373	1373	0.03
28	E	1373	1373	0.03
29	E	1354	1354	0.02
29	E	1354	1354	0.02
30	E	1322	1322	3.54
30	E	1322	1322	3.54
31	E	1279	1279	0.20
31	E	1279	1279	0.20
32	E	1175	1175	0.08
32	E	1175	1175	0.08
33	E	1131	1131	0.10
33	E	1131	1131	0.10
34	E	1088	1088	0.04
34	E	1088	1088	0.04
35	E	980	980	0.01
35	E	980	980	0.01
36	E	889	889	1.90
36	E	889	889	1.90
37	E	842	842	0.82
37	E	842	842	0.82
38	E	508	508	0.01
38	E	508	508	0.01
39	E	381	381	0.05
39	E	381	381	0.05
40	E	280	280	0.00
40	E	280	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45776.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45776.6 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=FULL/6-311G*

A	B	C
0.08145	0.07849	0.07849

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

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	-0.062	1.445	0.774
C4	1.282	-0.669	0.774
C5	-1.220	-0.776	0.774
C6	0.062	1.445	-0.774
C7	-1.282	-0.669	-0.774
C8	1.220	-0.776	-0.774
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.737	2.039	1.227
H12	-1.004	1.904	1.088
H13	1.397	-1.658	1.227
H14	2.151	-0.083	1.088
H15	-2.134	-0.381	1.227
H16	-1.147	-1.822	1.088
H17	-0.737	2.039	-1.227
H18	1.004	1.904	-1.088
H19	-1.397	-1.658	-1.227
H20	-2.151	-0.083	-1.088
H21	2.134	-0.381	-1.227
H22	1.147	-1.822	-1.088

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		2.5923	1.5372	1.5372	1.5372	2.5254	2.5254	2.5254	1.0947	3.6870	2.1690	2.1627	2.1690	2.1627	2.1690	2.1627	3.3268	3.2123	3.3268	3.2123	3.3268	3.2123
C2	2.5923		2.5254	2.5254	2.5254	1.5372	1.5372	1.5372	3.6870	1.0947	3.3268	3.2123	3.3268	3.2123	3.3268	3.2123	2.1690	2.1627	2.1690	2.1627	2.1690	2.1627
C3	1.5372	2.5254		2.5044	2.5044	1.5536	2.8903	2.9952	2.1688	3.4798	1.0939	1.0944	3.4580	2.7069	2.7986	3.4561	2.1945	2.1945	3.9261	3.1885	3.4871	3.9494
C4	1.5372	2.5254	2.5044		2.5044	2.8903	2.9952	1.5536	2.1688	3.4798	2.7986	3.4561	1.0939	1.0944	3.4580	2.7069	3.9261	3.1885	3.4871	3.9494	2.1945	2.1945
C5	1.5372	2.5254	2.5044	2.5044		2.9952	1.5536	2.8903	2.1688	3.4798	3.4580	2.7069	2.7986	3.4561	1.0939	1.0944	3.4871	3.9494	2.1945	2.1945	3.9261	3.1885
C6	2.5254	1.5372	1.5536	2.8903	2.9952		2.5044	2.5044	3.4798	2.1688	2.1945	2.1945	3.9261	3.1885	3.4871	3.9494	1.0939	1.0944	3.4580	2.7069	2.7986	3.4561
C7	2.5254	1.5372	2.8903	2.9952	1.5536	2.5044		2.5044	3.4798	2.1688	3.9261	3.1885	3.4871	3.9494	2.1945	2.1945	2.7986	3.4561	1.0939	1.0944	3.4580	2.7069
C8	2.5254	1.5372	2.9952	1.5536	2.8903	2.5044	2.5044		3.4798	2.1688	3.4871	3.9494	2.1945	2.1945	3.9261	3.1885	3.4580	2.7069	2.7986	3.4561	1.0939	1.0944
H9	1.0947	3.6870	2.1688	2.1688	2.1688	3.4798	3.4798	3.4798		4.7817	2.4604	2.5162	2.4604	2.5162	2.4604	2.5162	4.2179	4.0911	4.2179	4.0911	4.2179	4.0911
H10	3.6870	1.0947	3.4798	3.4798	3.4798	2.1688	2.1688	2.1688	4.7817		4.2179	4.0911	4.2179	4.0911	4.2179	4.0911	2.4604	2.5162	2.4604	2.5162	2.4604	2.5162
H11	2.1690	3.3268	1.0939	2.7986	3.4580	2.1945	3.9261	3.4871	2.4604	4.2179		1.7521	3.7549	2.5530	3.7549	4.2979	2.8635	2.3345	4.9238	4.2666	3.7188	4.5200
H12	2.1627	3.2123	1.0944	3.4561	2.7069	2.1945	3.1885	3.9494	2.5162	4.0911	1.7521		4.2979	3.7286	2.5530	3.7286	2.3345	2.9611	4.2666	3.1621	4.5200	4.8213
H13	2.1690	3.3268	3.4580	1.0939	2.7986	3.9261	3.4871	2.1945	2.4604	4.2179	3.7549	4.2979		1.7521	3.7549	2.5530	4.9238	4.2666	3.7188	4.5200	2.8635	2.3345
H14	2.1627	3.2123	2.7069	1.0944	3.4561	3.1885	3.9494	2.1945	2.5162	4.0911	2.5530	3.7286	1.7521		4.2979	3.7286	4.2666	3.1621	4.5200	4.8213	2.3345	2.9611
H15	2.1690	3.3268	2.7986	3.4580	1.0939	3.4871	2.1945	3.9261	2.4604	4.2179	3.7549	2.5530	3.7549	4.2979		1.7521	3.7188	4.5200	2.8635	2.3345	4.9238	4.2666
H16	2.1627	3.2123	3.4561	2.7069	1.0944	3.9494	2.1945	3.1885	2.5162	4.0911	4.2979	3.7286	2.5530	3.7286	1.7521		4.5200	4.8213	2.3345	2.9611	4.2666	3.1621
H17	3.3268	2.1690	2.1945	3.9261	3.4871	1.0939	2.7986	3.4580	4.2179	2.4604	2.8635	2.3345	4.9238	4.2666	3.7188	4.5200		1.7521	3.7549	2.5530	3.7549	4.2979
H18	3.2123	2.1627	2.1945	3.1885	3.9494	1.0944	3.4561	2.7069	4.0911	2.5162	2.3345	2.9611	4.2666	3.1621	4.5200	4.8213	1.7521		4.2979	3.7286	2.5530	3.7286
H19	3.3268	2.1690	3.9261	3.4871	2.1945	3.4580	1.0939	2.7986	4.2179	2.4604	4.9238	4.2666	3.7188	4.5200	2.8635	2.3345	3.7549	4.2979		1.7521	3.7549	2.5530
H20	3.2123	2.1627	3.1885	3.9494	2.1945	2.7069	1.0944	3.4561	4.0911	2.5162	4.2666	3.1621	4.5200	4.8213	2.3345	2.9611	2.5530	3.7286	1.7521		4.2979	3.7286
H21	3.3268	2.1690	3.4871	2.1945	3.9261	2.7986	3.4580	1.0939	4.2179	2.4604	3.7188	4.5200	2.8635	2.3345	4.9238	4.2666	3.7549	2.5530	3.7549	4.2979		1.7521
H22	3.2123	2.1627	3.9494	2.1945	3.1885	3.4561	2.7069	1.0944	4.0911	2.5162	4.5200	4.8213	2.3345	2.9611	4.2666	3.1621	4.2979	3.7286	2.5530	3.7286	1.7521

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	109.586	C1	C3	H11	109.907
C1	C3	H12	109.386	C1	C4	C8	109.586
C1	C4	H13	109.907	C1	C4	H14	109.386
C1	C5	C7	109.586	C1	C5	H15	109.907
C1	C5	H17	71.196	C2	C6	C3	109.586
C2	C6	H17	109.907	C2	C6	H18	109.386
C2	C7	C5	109.586	C2	C7	H19	109.907
C2	C7	H20	109.386	C2	C8	C4	109.586
C2	C8	H21	109.907	C2	C8	H22	109.386
C3	C1	C4	109.095	C3	C1	C5	109.095
C3	C1	H9	109.845	C3	C6	H17	110.778
C3	C6	H18	110.743	C4	C1	C5	109.095
C4	C1	H9	109.845	C4	C8	H21	110.778
C4	C8	H22	110.743	C5	C1	H9	109.845
C5	C7	H19	110.778	C5	C7	H20	110.743
C6	C2	C7	109.095	C6	C2	C8	109.095
C6	C2	H10	109.845	C6	C3	H11	110.778
C6	C3	H12	110.743	C7	C2	C8	109.095
C7	C2	H10	109.845	C7	C5	H15	110.778
C7	C5	H16	110.743	C8	C2	H10	109.845
C8	C4	H13	110.778	C8	C4	H14	110.743
H11	C3	H12	106.390	H13	C4	H14	106.390
H15	C5	H16	106.390	H17	C6	H18	106.390
H19	C7	H20	106.390	H21	C8	H22	106.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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