CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-312.353062
Energy at 298.15K	-312.370498
HF Energy	-311.122221
Nuclear repulsion energy	411.234397

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2943	0.00
2	A₁	3118	2932	0.00
3	A₁	3092	2908	0.00
4	A₁	1526	1435	0.00
5	A₁	1384	1301	0.00
6	A₁	1272	1196	0.00
7	A₁	1057	994	0.00
8	A₁	933	877	0.00
9	A₁	816	768	0.00
10	A₁	642	604	0.00
11	A₁	87	82	0.00
12	A₂	3142	2955	12.61
13	A₂	3116	2930	126.02
14	A₂	3081	2897	39.08
15	A₂	1496	1407	2.29
16	A₂	1388	1305	1.18
17	A₂	1143	1074	0.04
18	A₂	1012	952	0.75
19	A₂	825	776	0.38
20	A₂	776	730	0.03
21	E	3148	2960	80.24
21	E	3148	2960	80.24
22	E	3127	2940	12.73
22	E	3127	2940	12.73
23	E	3094	2909	68.99
23	E	3094	2909	68.99
24	E	3082	2898	4.60
24	E	3082	2898	4.60
25	E	1505	1416	7.27
25	E	1505	1416	7.27
26	E	1484	1395	0.10
26	E	1484	1395	0.10
27	E	1399	1315	0.06
27	E	1399	1315	0.06
28	E	1383	1300	0.05
28	E	1383	1300	0.05
29	E	1343	1263	0.01
29	E	1343	1263	0.01
30	E	1327	1248	1.59
30	E	1327	1248	1.59
31	E	1270	1194	0.37
31	E	1270	1194	0.37
32	E	1164	1095	0.00
32	E	1164	1095	0.00
33	E	1129	1062	0.14
33	E	1129	1062	0.14
34	E	1107	1041	0.10
34	E	1107	1041	0.10
35	E	992	932	0.02
35	E	992	932	0.02
36	E	901	847	0.96
36	E	901	847	0.96
37	E	836	787	0.71
37	E	836	787	0.71
38	E	507	477	0.02
38	E	507	477	0.02
39	E	372	350	0.04
39	E	372	350	0.04
40	E	274	258	0.01
40	E	274	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45961.1 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 43217.2 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 MP3=FULL/cc-pVDZ

A	B	C
0.08092	0.07818	0.07818

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.301
C2	0.000	0.000	-1.301
C3	-0.098	1.447	0.773
C4	1.302	-0.639	0.773
C5	-1.204	-0.808	0.773
C6	0.098	1.447	-0.773
C7	-1.302	-0.639	-0.773
C8	1.204	-0.808	-0.773
H9	0.000	0.000	2.404
H10	0.000	0.000	-2.404
H11	0.660	2.081	1.262
H12	-1.084	1.864	1.040
H13	1.472	-1.613	1.262
H14	2.157	0.007	1.040
H15	-2.133	-0.469	1.262
H16	-1.073	-1.871	1.040
H17	-0.660	2.081	-1.262
H18	1.084	1.864	-1.040
H19	-1.472	-1.613	-1.262
H20	-2.157	0.007	-1.040
H21	2.133	-0.469	-1.262
H22	1.073	-1.871	-1.040

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		2.6023	1.5432	1.5432	1.5432	2.5306	2.5306	2.5306	1.1025	3.7049	2.1839	2.1725	2.1839	2.1725	2.1839	2.1725	3.3668	3.1832	3.3668	3.1832	3.3668	3.1832
C2	2.6023		2.5306	2.5306	2.5306	1.5432	1.5432	1.5432	3.7049	1.1025	3.3668	3.1832	3.3668	3.1832	3.3668	3.1832	2.1839	2.1725	2.1839	2.1725	2.1839	2.1725
C3	1.5432	2.5306		2.5114	2.5114	1.5581	2.8613	3.0278	2.1822	3.4918	1.1029	1.1040	3.4731	2.6885	2.8369	3.4683	2.2041	2.2042	3.9226	3.0983	3.5753	3.9578
C4	1.5432	2.5306	2.5114		2.5114	2.8613	3.0278	1.5581	2.1822	3.4918	2.8369	3.4683	1.1029	1.1040	3.4731	2.6885	3.9226	3.0983	3.5753	3.9578	2.2041	2.2042
C5	1.5432	2.5306	2.5114	2.5114		3.0278	1.5581	2.8613	2.1822	3.4918	3.4731	2.6885	2.8369	3.4683	1.1029	1.1040	3.5753	3.9578	2.2041	2.2042	3.9226	3.0983
C6	2.5306	1.5432	1.5581	2.8613	3.0278		2.5114	2.5114	3.4918	2.1822	2.2041	2.2042	3.9226	3.0983	3.5753	3.9578	1.1029	1.1040	3.4731	2.6885	2.8369	3.4683
C7	2.5306	1.5432	2.8613	3.0278	1.5581	2.5114		2.5114	3.4918	2.1822	3.9226	3.0983	3.5753	3.9578	2.2041	2.2042	2.8369	3.4683	1.1029	1.1040	3.4731	2.6885
C8	2.5306	1.5432	3.0278	1.5581	2.8613	2.5114	2.5114		3.4918	2.1822	3.5753	3.9578	2.2041	2.2042	3.9226	3.0983	3.4731	2.6885	2.8369	3.4683	1.1029	1.1040
H9	1.1025	3.7049	2.1822	2.1822	2.1822	3.4918	3.4918	3.4918		4.8074	2.4642	2.5517	2.4642	2.5517	2.4642	2.5517	4.2664	4.0634	4.2664	4.0634	4.2664	4.0634
H10	3.7049	1.1025	3.4918	3.4918	3.4918	2.1822	2.1822	2.1822	4.8074		4.2664	4.0634	4.2664	4.0634	4.2664	4.0634	2.4642	2.5517	2.4642	2.5517	2.4642	2.5517
H11	2.1839	3.3668	1.1029	2.8369	3.4731	2.2041	3.9226	3.5753	2.4642	4.2664		1.7719	3.7820	2.5676	3.7820	4.3214	2.8478	2.3504	4.9557	4.1877	3.8778	4.5924
H12	2.1725	3.1832	1.1040	3.4683	2.6885	2.2042	3.0983	3.9578	2.5517	4.0634	1.7719		4.3214	3.7357	2.5676	3.7357	2.3504	3.0048	4.1877	2.9880	4.5924	4.7889
H13	2.1839	3.3668	3.4731	1.1029	2.8369	3.9226	3.5753	2.2041	2.4642	4.2664	3.7820	4.3214		1.7719	3.7820	2.5676	4.9557	4.1877	3.8778	4.5924	2.8478	2.3504
H14	2.1725	3.1832	2.6885	1.1040	3.4683	3.0983	3.9578	2.2042	2.5517	4.0634	2.5676	3.7357	1.7719		4.3214	3.7357	4.1877	2.9880	4.5924	4.7889	2.3504	3.0048
H15	2.1839	3.3668	2.8369	3.4731	1.1029	3.5753	2.2041	3.9226	2.4642	4.2664	3.7820	2.5676	3.7820	4.3214		1.7719	3.8778	4.5924	2.8478	2.3504	4.9557	4.1877
H16	2.1725	3.1832	3.4683	2.6885	1.1040	3.9578	2.2042	3.0983	2.5517	4.0634	4.3214	3.7357	2.5676	3.7357	1.7719		4.5924	4.7889	2.3504	3.0048	4.1877	2.9880
H17	3.3668	2.1839	2.2041	3.9226	3.5753	1.1029	2.8369	3.4731	4.2664	2.4642	2.8478	2.3504	4.9557	4.1877	3.8778	4.5924		1.7719	3.7820	2.5676	3.7820	4.3214
H18	3.1832	2.1725	2.2042	3.0983	3.9578	1.1040	3.4683	2.6885	4.0634	2.5517	2.3504	3.0048	4.1877	2.9880	4.5924	4.7889	1.7719		4.3214	3.7357	2.5676	3.7357
H19	3.3668	2.1839	3.9226	3.5753	2.2041	3.4731	1.1029	2.8369	4.2664	2.4642	4.9557	4.1877	3.8778	4.5924	2.8478	2.3504	3.7820	4.3214		1.7719	3.7820	2.5676
H20	3.1832	2.1725	3.0983	3.9578	2.2042	2.6885	1.1040	3.4683	4.0634	2.5517	4.1877	2.9880	4.5924	4.7889	2.3504	3.0048	2.5676	3.7357	1.7719		4.3214	3.7357
H21	3.3668	2.1839	3.5753	2.2041	3.9226	2.8369	3.4731	1.1029	4.2664	2.4642	3.8778	4.5924	2.8478	2.3504	4.9557	4.1877	3.7820	2.5676	3.7820	4.3214		1.7719
H22	3.1832	2.1725	3.9578	2.2042	3.0983	3.4683	2.6885	1.1040	4.0634	2.5517	4.5924	4.7889	2.3504	3.0048	4.1877	2.9880	4.3214	3.7357	2.5676	3.7357	1.7719

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	109.370	C1	C3	H11	110.132
C1	C3	H12	109.182	C1	C4	C8	109.370
C1	C4	H13	110.132	C1	C4	H14	109.182
C1	C5	C7	109.370	C1	C5	H15	110.132
C1	C5	H17	69.697	C2	C6	C3	109.370
C2	C6	H17	110.132	C2	C6	H18	109.182
C2	C7	C5	109.370	C2	C7	H19	110.132
C2	C7	H20	109.182	C2	C8	C4	109.370
C2	C8	H21	110.132	C2	C8	H22	109.182
C3	C1	C4	108.918	C3	C1	C5	108.918
C3	C1	H9	110.019	C3	C6	H17	110.685
C3	C6	H18	110.628	C4	C1	C5	108.918
C4	C1	H9	110.019	C4	C8	H21	110.685
C4	C8	H22	110.628	C5	C1	H9	110.019
C5	C7	H19	110.685	C5	C7	H20	110.628
C6	C2	C7	108.918	C6	C2	C8	108.918
C6	C2	H10	110.019	C6	C3	H11	110.685
C6	C3	H12	110.628	C7	C2	C8	108.918
C7	C2	H10	110.019	C7	C5	H15	110.685
C7	C5	H16	110.628	C8	C2	H10	110.019
C8	C4	H13	110.685	C8	C4	H14	110.628
H11	C3	H12	106.807	H13	C4	H14	106.807
H15	C5	H16	106.807	H17	C6	H18	106.807
H19	C7	H20	106.807	H21	C8	H22	106.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

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