CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-311.615019
Energy at 298.15K	-311.632658
HF Energy	-310.974123
Nuclear repulsion energy	410.809675

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	2957	0.00
2	A₁	3138	2943	0.00
3	A₁	3117	2923	0.00
4	A₁	1630	1529	0.00
5	A₁	1446	1356	0.00
6	A₁	1342	1258	0.00
7	A₁	1086	1019	0.00
8	A₁	993	931	0.00
9	A₁	826	774	0.00
10	A₁	670	629	0.00
11	A₁	71	67	0.00
12	A₂	3163	2966	10.19
13	A₂	3136	2941	172.00
14	A₂	3105	2912	29.44
15	A₂	1606	1506	2.72
16	A₂	1471	1379	0.00
17	A₂	1204	1129	0.01
18	A₂	1051	986	1.18
19	A₂	839	786	0.03
20	A₂	824	773	0.90
21	E	3171	2974	103.67
21	E	3171	2974	103.67
22	E	3145	2950	12.08
22	E	3145	2950	12.08
23	E	3122	2927	77.91
23	E	3122	2927	77.91
24	E	3108	2914	2.80
24	E	3108	2914	2.80
25	E	1609	1509	8.89
25	E	1609	1509	8.89
26	E	1594	1495	0.06
26	E	1594	1495	0.06
27	E	1481	1389	0.10
27	E	1481	1389	0.10
28	E	1447	1357	0.00
28	E	1447	1357	0.00
29	E	1424	1335	0.07
29	E	1424	1335	0.07
30	E	1374	1289	3.18
30	E	1374	1289	3.18
31	E	1339	1255	0.64
31	E	1339	1255	0.64
32	E	1242	1165	0.06
32	E	1242	1165	0.06
33	E	1191	1117	0.19
33	E	1191	1117	0.19
34	E	1123	1054	0.01
34	E	1123	1054	0.01
35	E	1018	955	0.02
35	E	1018	955	0.02
36	E	916	859	2.18
36	E	916	859	2.18
37	E	875	821	0.48
37	E	875	821	0.48
38	E	526	493	0.02
38	E	526	493	0.02
39	E	393	368	0.03
39	E	393	368	0.03
40	E	276	259	0.00
40	E	276	259	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47309.3 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 44366.6 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 CISD/6-31G

A	B	C
0.08053	0.07783	0.07783

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

Geometric Data calculated at CISD/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.077	1.453	0.777
C4	1.297	-0.660	0.777
C5	-1.220	-0.793	0.777
C6	0.077	1.453	-0.777
C7	-1.297	-0.660	-0.777
C8	1.220	-0.793	-0.777
H9	0.000	0.000	2.396
H10	0.000	0.000	-2.396
H11	0.704	2.060	1.243
H12	-1.035	1.894	1.070
H13	1.432	-1.640	1.243
H14	2.158	-0.050	1.070
H15	-2.137	-0.420	1.243
H16	-1.122	-1.844	1.070
H17	-0.704	2.060	-1.243
H18	1.035	1.894	-1.070
H19	-1.432	-1.640	-1.243
H20	-2.158	-0.050	-1.070
H21	2.137	-0.420	-1.243
H22	1.122	-1.844	-1.070

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		2.6035	1.5471	1.5471	1.5471	2.5373	2.5373	2.5373	1.0940	3.6975	2.1782	2.1706	2.1782	2.1706	2.1782	2.1706	3.3495	3.2066	3.3495	3.2066	3.3495	3.2066
C2	2.6035		2.5373	2.5373	2.5373	1.5471	1.5471	1.5471	3.6975	1.0940	3.3495	3.2066	3.3495	3.2066	3.3495	3.2066	2.1782	2.1706	2.1782	2.1706	2.1782	2.1706
C3	1.5471	2.5373		2.5206	2.5206	1.5611	2.8926	3.0237	2.1769	3.4903	1.0941	1.0948	3.4734	2.7091	2.8230	3.4709	2.2007	2.2003	3.9353	3.1621	3.5342	3.9644
C4	1.5471	2.5373	2.5206		2.5206	2.8926	3.0237	1.5611	2.1769	3.4903	2.8229	3.4709	1.0941	1.0948	3.4734	2.7091	3.9353	3.1621	3.5342	3.9644	2.2007	2.2003
C5	1.5471	2.5373	2.5206	2.5206		3.0237	1.5611	2.8926	2.1769	3.4903	3.4734	2.7091	2.8229	3.4709	1.0941	1.0948	3.5342	3.9644	2.2007	2.2003	3.9353	3.1621
C6	2.5373	1.5471	1.5611	2.8926	3.0237		2.5206	2.5206	3.4903	2.1769	2.2007	2.2003	3.9353	3.1621	3.5342	3.9644	1.0941	1.0948	3.4734	2.7091	2.8230	3.4709
C7	2.5373	1.5471	2.8926	3.0237	1.5611	2.5206		2.5206	3.4903	2.1769	3.9353	3.1621	3.5342	3.9644	2.2007	2.2003	2.8229	3.4709	1.0941	1.0948	3.4734	2.7091
C8	2.5373	1.5471	3.0237	1.5611	2.8926	2.5206	2.5206		3.4903	2.1769	3.5342	3.9644	2.2007	2.2003	3.9353	3.1621	3.4734	2.7091	2.8229	3.4709	1.0941	1.0948
H9	1.0940	3.6975	2.1769	2.1769	2.1769	3.4903	3.4903	3.4903		4.7914	2.4635	2.5329	2.4635	2.5329	2.4635	2.5329	4.2408	4.0827	4.2408	4.0827	4.2408	4.0827
H10	3.6975	1.0940	3.4903	3.4903	3.4903	2.1769	2.1769	2.1769	4.7914		4.2408	4.0827	4.2408	4.0827	4.2408	4.0827	2.4635	2.5329	2.4635	2.5329	2.4635	2.5329
H11	2.1782	3.3495	1.0941	2.8229	3.4734	2.2007	3.9353	3.5342	2.4635	4.2408		1.7564	3.7714	2.5682	3.7714	4.3136	2.8581	2.3428	4.9440	4.2422	3.7932	4.5570
H12	2.1706	3.2066	1.0948	3.4709	2.7091	2.2003	3.1621	3.9644	2.5329	4.0827	1.7564		4.3136	3.7381	2.5682	3.7381	2.3428	2.9778	4.2422	3.1009	4.5570	4.8166
H13	2.1782	3.3495	3.4734	1.0941	2.8229	3.9353	3.5342	2.2007	2.4635	4.2408	3.7714	4.3136		1.7564	3.7714	2.5682	4.9440	4.2422	3.7932	4.5570	2.8581	2.3428
H14	2.1706	3.2066	2.7091	1.0948	3.4709	3.1621	3.9644	2.2003	2.5329	4.0827	2.5682	3.7381	1.7564		4.3136	3.7381	4.2422	3.1009	4.5570	4.8166	2.3428	2.9778
H15	2.1782	3.3495	2.8230	3.4734	1.0941	3.5342	2.2007	3.9353	2.4635	4.2408	3.7714	2.5682	3.7714	4.3136		1.7564	3.7932	4.5570	2.8581	2.3428	4.9440	4.2422
H16	2.1706	3.2066	3.4709	2.7091	1.0948	3.9644	2.2003	3.1621	2.5329	4.0827	4.3136	3.7381	2.5682	3.7381	1.7564		4.5570	4.8166	2.3428	2.9778	4.2422	3.1009
H17	3.3495	2.1782	2.2007	3.9353	3.5342	1.0941	2.8229	3.4734	4.2408	2.4635	2.8581	2.3428	4.9440	4.2422	3.7932	4.5570		1.7564	3.7714	2.5682	3.7714	4.3136
H18	3.2066	2.1706	2.2003	3.1621	3.9644	1.0948	3.4709	2.7091	4.0827	2.5329	2.3428	2.9778	4.2422	3.1009	4.5570	4.8166	1.7564		4.3136	3.7381	2.5682	3.7381
H19	3.3495	2.1782	3.9353	3.5342	2.2007	3.4734	1.0941	2.8229	4.2408	2.4635	4.9440	4.2422	3.7932	4.5570	2.8581	2.3428	3.7714	4.3136		1.7564	3.7714	2.5682
H20	3.2066	2.1706	3.1621	3.9644	2.2003	2.7091	1.0948	3.4709	4.0827	2.5329	4.2422	3.1009	4.5570	4.8166	2.3428	2.9778	2.5682	3.7381	1.7564		4.3136	3.7381
H21	3.3495	2.1782	3.5342	2.2007	3.9353	2.8230	3.4734	1.0941	4.2408	2.4635	3.7932	4.5570	2.8581	2.3428	4.9440	4.2422	3.7714	2.5682	3.7714	4.3136		1.7564
H22	3.2066	2.1706	3.9644	2.2003	3.1621	3.4709	2.7091	1.0948	4.0827	2.5329	4.5570	4.8166	2.3428	2.9778	4.2422	3.1009	4.3136	3.7381	2.5682	3.7381	1.7564

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	109.439	C1	C3	H11	109.934
C1	C3	H12	109.301	C1	C4	C8	109.439
C1	C4	H13	109.934	C1	C4	H14	109.301
C1	C5	C7	109.439	C1	C5	H15	109.934
C1	C5	H17	70.420	C2	C6	C3	109.439
C2	C6	H17	109.934	C2	C6	H18	109.301
C2	C7	C5	109.439	C2	C7	H19	109.934
C2	C7	H20	109.301	C2	C8	C4	109.439
C2	C8	H21	109.934	C2	C8	H22	109.301
C3	C1	C4	109.102	C3	C1	C5	109.102
C3	C1	H9	109.838	C3	C6	H17	110.734
C3	C6	H18	110.662	C4	C1	C5	109.102
C4	C1	H9	109.838	C4	C8	H21	110.734
C4	C8	H22	110.662	C5	C1	H9	109.838
C5	C7	H19	110.734	C5	C7	H20	110.662
C6	C2	C7	109.102	C6	C2	C8	109.102
C6	C2	H10	109.838	C6	C3	H11	110.734
C6	C3	H12	110.662	C7	C2	C8	109.102
C7	C2	H10	109.838	C7	C5	H15	110.734
C7	C5	H16	110.662	C8	C2	H10	109.838
C8	C4	H13	110.734	C8	C4	H14	110.662
H11	C3	H12	106.730	H13	C4	H14	106.730
H15	C5	H16	106.730	H17	C6	H18	106.730
H19	C7	H20	106.730	H21	C8	H22	106.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-311.615019
Energy at 298.15K	-311.632658
HF Energy	-310.974123
Nuclear repulsion energy	410.810390

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	2957	0.00
2	A₁	3138	2943	0.00
3	A₁	3117	2923	0.00
4	A₁	1630	1529	0.00
5	A₁	1446	1356	0.00
6	A₁	1342	1258	0.00
7	A₁	1086	1019	0.00
8	A₁	993	931	0.00
9	A₁	826	774	0.00
10	A₁	670	629	0.00
11	A₁	71	67	0.00
12	A₂	3163	2966	10.18
13	A₂	3136	2941	172.01
14	A₂	3105	2912	29.43
15	A₂	1606	1506	2.72
16	A₂	1471	1379	0.00
17	A₂	1204	1129	0.01
18	A₂	1051	986	1.18
19	A₂	839	786	0.03
20	A₂	824	773	0.90
21	E	3171	2974	103.67
21	E	3171	2974	103.67
22	E	3145	2950	12.07
22	E	3145	2950	12.07
23	E	3122	2927	77.92
23	E	3122	2927	77.92
24	E	3108	2914	2.79
24	E	3108	2914	2.79
25	E	1609	1509	8.89
25	E	1609	1509	8.89
26	E	1594	1495	0.06
26	E	1594	1495	0.06
27	E	1481	1389	0.10
27	E	1481	1389	0.10
28	E	1447	1357	0.00
28	E	1447	1357	0.00
29	E	1424	1335	0.07
29	E	1424	1335	0.07
30	E	1374	1289	3.18
30	E	1374	1289	3.18
31	E	1339	1255	0.64
31	E	1339	1255	0.64
32	E	1242	1165	0.06
32	E	1242	1165	0.06
33	E	1191	1117	0.19
33	E	1191	1117	0.19
34	E	1123	1054	0.01
34	E	1123	1054	0.01
35	E	1018	955	0.02
35	E	1018	955	0.02
36	E	916	859	2.18
36	E	916	859	2.18
37	E	875	821	0.48
37	E	875	821	0.48
38	E	526	493	0.02
38	E	526	493	0.02
39	E	393	368	0.03
39	E	393	368	0.03
40	E	276	259	0.00
40	E	276	259	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47309.3 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 44366.7 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 CISD/6-31G

A	B	C
0.08054	0.07783	0.07783

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

Geometric Data calculated at CISD/6-31G

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	-0.105	1.439	0.769
C4	1.299	-0.628	0.769
C5	-1.194	-0.811	0.769
C6	0.105	1.439	-0.769
C7	-1.299	-0.628	-0.769
C8	1.194	-0.811	-0.769
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.736	2.040	1.176
H12	-1.043	1.939	1.207
H13	1.399	-1.657	1.176
H14	2.200	-0.067	1.207
H15	-2.134	-0.383	1.176
H16	-1.158	-1.872	1.207
H17	-0.736	2.040	-1.176
H18	1.043	1.939	-1.207
H19	-1.399	-1.657	-1.176
H20	-2.200	-0.067	-1.207
H21	2.134	-0.383	-1.176
H22	1.158	-1.872	-1.207

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		2.5894	1.5358	1.5358	1.5358	2.5185	2.5185	2.5185	1.1082	3.6976	2.1718	2.2031	2.1718	2.2031	2.1718	2.2031	3.2873	3.3322	3.2873	3.3322	3.2873	3.3322
C2	2.5894		2.5185	2.5185	2.5185	1.5358	1.5358	1.5358	3.6976	1.1082	3.2873	3.3322	3.2873	3.3322	3.2873	3.3322	2.1718	2.2031	2.1718	2.2031	2.1718	2.2031
C3	1.5358	2.5185		2.4996	2.4996	1.5531	2.8404	3.0197	2.1797	3.4851	1.1105	1.1486	3.4663	2.7884	2.7574	3.5022	2.1311	2.3394	3.8787	3.2499	3.4816	4.0580
C4	1.5358	2.5185	2.4996		2.4996	2.8404	3.0197	1.5531	2.1797	3.4851	2.7574	3.5022	1.1105	1.1486	3.4663	2.7884	3.8787	3.2499	3.4816	4.0580	2.1311	2.3394
C5	1.5358	2.5185	2.4996	2.4996		3.0197	1.5531	2.8404	2.1797	3.4851	3.4663	2.7884	2.7574	3.5022	1.1105	1.1486	3.4816	4.0580	2.1311	2.3394	3.8787	3.2499
C6	2.5185	1.5358	1.5531	2.8404	3.0197		2.4996	2.4996	3.4851	2.1797	2.1311	2.3394	3.8787	3.2499	3.4816	4.0580	1.1105	1.1486	3.4663	2.7884	2.7574	3.5022
C7	2.5185	1.5358	2.8404	3.0197	1.5531	2.4996		2.4996	3.4851	2.1797	3.8787	3.2499	3.4816	4.0580	2.1311	2.3394	2.7574	3.5022	1.1105	1.1486	3.4663	2.7884
C8	2.5185	1.5358	3.0197	1.5531	2.8404	2.4996	2.4996		3.4851	2.1797	3.4816	4.0580	2.1311	2.3394	3.8787	3.2499	3.4663	2.7884	2.7574	3.5022	1.1105	1.1486
H9	1.1082	3.6976	2.1797	2.1797	2.1797	3.4851	3.4851	3.4851		4.8059	2.4917	2.5053	2.4917	2.5053	2.4917	2.5053	4.1845	4.2281	4.1845	4.2281	4.1845	4.2281
H10	3.6976	1.1082	3.4851	3.4851	3.4851	2.1797	2.1797	2.1797	4.8059		4.1845	4.2281	4.1845	4.2281	4.1845	4.2281	2.4917	2.5053	2.4917	2.5053	2.4917	2.5053
H11	2.1718	3.2873	1.1105	2.7574	3.4663	2.1311	3.8787	3.4816	2.4917	4.1845		1.7812	3.7561	2.5660	3.7561	4.3464	2.7738	2.4045	4.8738	4.3283	3.6549	4.6002
H12	2.2031	3.3322	1.1486	3.5022	2.7884	2.3394	3.2499	4.0580	2.5053	4.2281	1.7812		4.3464	3.8128	2.5660	3.8128	2.4045	3.1896	4.3283	3.3449	4.6002	5.0191
H13	2.1718	3.2873	3.4663	1.1105	2.7574	3.8787	3.4816	2.1311	2.4917	4.1845	3.7561	4.3464		1.7812	3.7561	2.5660	4.8738	4.3283	3.6549	4.6002	2.7738	2.4045
H14	2.2031	3.3322	2.7884	1.1486	3.5022	3.2499	4.0580	2.3394	2.5053	4.2281	2.5660	3.8128	1.7812		4.3464	3.8128	4.3283	3.3449	4.6002	5.0191	2.4045	3.1896
H15	2.1718	3.2873	2.7574	3.4663	1.1105	3.4816	2.1311	3.8787	2.4917	4.1845	3.7561	2.5660	3.7561	4.3464		1.7812	3.6549	4.6002	2.7738	2.4045	4.8738	4.3283
H16	2.2031	3.3322	3.5022	2.7884	1.1486	4.0580	2.3394	3.2499	2.5053	4.2281	4.3464	3.8128	2.5660	3.8128	1.7812		4.6002	5.0191	2.4045	3.1896	4.3283	3.3449
H17	3.2873	2.1718	2.1311	3.8787	3.4816	1.1105	2.7574	3.4663	4.1845	2.4917	2.7738	2.4045	4.8738	4.3283	3.6549	4.6002		1.7812	3.7561	2.5660	3.7561	4.3464
H18	3.3322	2.2031	2.3394	3.2499	4.0580	1.1486	3.5022	2.7884	4.2281	2.5053	2.4045	3.1896	4.3283	3.3449	4.6002	5.0191	1.7812		4.3464	3.8128	2.5660	3.8128
H19	3.2873	2.1718	3.8787	3.4816	2.1311	3.4663	1.1105	2.7574	4.1845	2.4917	4.8738	4.3283	3.6549	4.6002	2.7738	2.4045	3.7561	4.3464		1.7812	3.7561	2.5660
H20	3.3322	2.2031	3.2499	4.0580	2.3394	2.7884	1.1486	3.5022	4.2281	2.5053	4.3283	3.3449	4.6002	5.0191	2.4045	3.1896	2.5660	3.8128	1.7812		4.3464	3.8128
H21	3.2873	2.1718	3.4816	2.1311	3.8787	2.7574	3.4663	1.1105	4.1845	2.4917	3.6549	4.6002	2.7738	2.4045	4.8738	4.3283	3.7561	2.5660	3.7561	4.3464		1.7812
H22	3.3322	2.2031	4.0580	2.3394	3.2499	3.5022	2.7884	1.1486	4.2281	2.5053	4.6002	5.0191	2.4045	3.1896	4.3283	3.3449	4.3464	3.8128	2.5660	3.8128	1.7812

picture of Bicyclo[2.2.2]octane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.244	C1	C3	H11	109.260
C1	C3	H12	109.467	C1	C4	C8	109.244
C1	C4	H13	109.260	C1	C4	H14	109.466
C1	C5	C7	109.244	C1	C5	H15	109.260
C1	C5	H17	69.907	C2	C6	C3	109.244
C2	C6	H17	109.260	C2	C6	H18	109.467
C2	C7	C5	109.244	C2	C7	H19	109.260
C2	C7	H20	109.466	C2	C8	C4	109.244
C2	C8	H21	109.260	C2	C8	H22	109.467
C3	C1	C4	108.935	C3	C1	C5	108.935
C3	C1	H9	110.002	C3	C6	H17	105.064
C3	C6	H18	119.216	C4	C1	C5	108.935
C4	C1	H9	110.002	C4	C8	H21	105.064
C4	C8	H22	119.216	C5	C1	H9	110.002
C5	C7	H19	105.064	C5	C7	H20	119.216
C6	C2	C7	108.935	C6	C2	C8	108.935
C6	C2	H10	110.002	C6	C3	H11	105.064
C6	C3	H12	119.216	C7	C2	C8	108.935
C7	C2	H10	110.002	C7	C5	H15	105.064
C7	C5	H16	119.216	C8	C2	H10	110.002
C8	C4	H13	105.064	C8	C4	H14	119.216
H11	C3	H12	104.071	H13	C4	H14	104.071
H15	C5	H16	104.071	H17	C6	H18	104.071
H19	C7	H20	104.071	H21	C8	H22	104.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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: CISD/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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