CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-312.253703
Energy at 298.15K
HF Energy	-311.102668
Nuclear repulsion energy	412.638142

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3121	2928	0.00
2	A₁'	3096	2905	0.00
3	A₁'	1590	1492	0.00
4	A₁'	1421	1333	0.00
5	A₁'	1077	1011	0.00
6	A₁'	824	773	0.00
7	A₁'	660	619	0.00
8	A₁"	3124	2931	0.00
9	A₁"	1303	1222	0.00
10	A₁"	951	892	0.00
11	A₁"	71i	67i	0.00
12	A₂'	3143	2949	0.00
13	A₂'	1174	1102	0.00
14	A₂'	821	770	0.00
15	A₂"	3111	2920	150.86
16	A₂"	3089	2898	23.20
17	A₂"	1562	1465	2.54
18	A₂"	1422	1334	0.46
19	A₂"	1021	958	0.98
20	A₂"	829	778	0.51
21	E'	3150	2955	84.25
21	E'	3150	2955	84.25
22	E'	3101	2910	71.38
22	E'	3101	2910	71.38
23	E'	1569	1472	8.62
23	E'	1569	1472	8.62
24	E'	1439	1350	0.02
24	E'	1439	1350	0.02
25	E'	1357	1274	3.30
25	E'	1357	1274	3.30
26	E'	1204	1130	0.01
26	E'	1204	1130	0.01
27	E'	1126	1057	0.14
27	E'	1126	1057	0.14
28	E'	913	857	1.31
28	E'	913	857	1.31
29	E'	858	805	1.03
29	E'	858	805	1.03
30	E'	386	362	0.04
30	E'	386	362	0.04
31	E"	3127	2934	0.00
31	E"	3127	2934	0.00
32	E"	3090	2899	0.00
32	E"	3090	2899	0.00
33	E"	1547	1451	0.00
33	E"	1547	1451	0.00
34	E"	1411	1324	0.00
34	E"	1411	1324	0.00
35	E"	1380	1295	0.00
35	E"	1380	1295	0.00
36	E"	1302	1222	0.00
36	E"	1302	1222	0.00
37	E"	1151	1080	0.00
37	E"	1151	1080	0.00
38	E"	1005	943	0.00
38	E"	1005	943	0.00
39	E"	514	482	0.00
39	E"	514	482	0.00
40	E"	272	255	0.00
40	E"	272	255	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46535.2 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 43664.0 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/6-31G*

A	B	C
0.08153	0.07846	0.07846

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	0.000	1.445	0.777
C4	1.251	-0.722	0.777
C5	-1.251	-0.722	0.777
C6	0.000	1.445	-0.777
C7	-1.251	-0.722	-0.777
C8	1.251	-0.722	-0.777
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.879	1.972	1.165
H12	-0.879	1.972	1.165
H13	1.268	-1.748	1.165
H14	2.147	-0.224	1.165
H15	-2.147	-0.224	1.165
H16	-1.268	-1.748	1.165
H17	-0.879	1.972	-1.165
H18	0.879	1.972	-1.165
H19	-1.268	-1.748	-1.165
H20	-2.147	-0.224	-1.165
H21	2.147	-0.224	-1.165
H22	1.268	-1.748	-1.165

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	1.5349	1.5349	1.5349	2.5255	2.5255	2.5255	1.0966	3.6862	2.1631	2.1631	2.1631	2.1631	2.1631	2.1631	3.2729	3.2729	3.2729	3.2729	3.2729	3.2729
C2	2.5896		2.5255	2.5255	2.5255	1.5349	1.5349	1.5349	3.6862	1.0966	3.2729	3.2729	3.2729	3.2729	3.2729	3.2729	2.1631	2.1631	2.1631	2.1631	2.1631	2.1631
C3	1.5349	2.5255		2.5025	2.5025	1.5533	2.9453	2.9453	2.1668	3.4820	1.0964	1.0964	3.4569	2.7474	2.7474	3.4569	2.1956	2.1956	3.9457	3.3417	3.3417	3.9457
C4	1.5349	2.5255	2.5025		2.5025	2.9453	2.9453	1.5533	2.1668	3.4820	2.7474	3.4569	1.0964	1.0964	3.4569	2.7474	3.9457	3.3417	3.3417	3.9457	2.1956	2.1956
C5	1.5349	2.5255	2.5025	2.5025		2.9453	1.5533	2.9453	2.1668	3.4820	3.4569	2.7474	2.7474	3.4569	1.0964	1.0964	3.3417	3.9457	2.1956	2.1956	3.9457	3.3417
C6	2.5255	1.5349	1.5533	2.9453	2.9453		2.5025	2.5025	3.4820	2.1668	2.1956	2.1956	3.9457	3.3417	3.3417	3.9457	1.0964	1.0964	3.4569	2.7474	2.7474	3.4569
C7	2.5255	1.5349	2.9453	2.9453	1.5533	2.5025		2.5025	3.4820	2.1668	3.9457	3.3417	3.3417	3.9457	2.1956	2.1956	2.7474	3.4569	1.0964	1.0964	3.4569	2.7474
C8	2.5255	1.5349	2.9453	1.5533	2.9453	2.5025	2.5025		3.4820	2.1668	3.3417	3.9457	2.1956	2.1956	3.9457	3.3417	3.4569	2.7474	2.7474	3.4569	1.0964	1.0964
H9	1.0966	3.6862	2.1668	2.1668	2.1668	3.4820	3.4820	3.4820		4.7829	2.4833	2.4833	2.4833	2.4833	2.4833	2.4833	4.1604	4.1604	4.1604	4.1604	4.1604	4.1604
H10	3.6862	1.0966	3.4820	3.4820	3.4820	2.1668	2.1668	2.1668	4.7829		4.1604	4.1604	4.1604	4.1604	4.1604	4.1604	2.4833	2.4833	2.4833	2.4833	2.4833	2.4833
H11	2.1631	3.2729	1.0964	2.7474	3.4569	2.1956	3.9457	3.3417	2.4833	4.1604		1.7590	3.7398	2.5360	3.7398	4.2950	2.9192	2.3297	4.8862	4.4061	3.4437	4.4061
H12	2.1631	3.2729	1.0964	3.4569	2.7474	2.1956	3.3417	3.9457	2.4833	4.1604	1.7590		4.2950	3.7398	2.5360	3.7398	2.3297	2.9192	4.4061	3.4437	4.4061	4.8862
H13	2.1631	3.2729	3.4569	1.0964	2.7474	3.9457	3.3417	2.1956	2.4833	4.1604	3.7398	4.2950		1.7590	3.7398	2.5360	4.8862	4.4061	3.4437	4.4061	2.9192	2.3297
H14	2.1631	3.2729	2.7474	1.0964	3.4569	3.3417	3.9457	2.1956	2.4833	4.1604	2.5360	3.7398	1.7590		4.2950	3.7398	4.4061	3.4437	4.4061	4.8862	2.3297	2.9192
H15	2.1631	3.2729	2.7474	3.4569	1.0964	3.3417	2.1956	3.9457	2.4833	4.1604	3.7398	2.5360	3.7398	4.2950		1.7590	3.4437	4.4061	2.9192	2.3297	4.8862	4.4061
H16	2.1631	3.2729	3.4569	2.7474	1.0964	3.9457	2.1956	3.3417	2.4833	4.1604	4.2950	3.7398	2.5360	3.7398	1.7590		4.4061	4.8862	2.3297	2.9192	4.4061	3.4437
H17	3.2729	2.1631	2.1956	3.9457	3.3417	1.0964	2.7474	3.4569	4.1604	2.4833	2.9192	2.3297	4.8862	4.4061	3.4437	4.4061		1.7590	3.7398	2.5360	3.7398	4.2950
H18	3.2729	2.1631	2.1956	3.3417	3.9457	1.0964	3.4569	2.7474	4.1604	2.4833	2.3297	2.9192	4.4061	3.4437	4.4061	4.8862	1.7590		4.2950	3.7398	2.5360	3.7398
H19	3.2729	2.1631	3.9457	3.3417	2.1956	3.4569	1.0964	2.7474	4.1604	2.4833	4.8862	4.4061	3.4437	4.4061	2.9192	2.3297	3.7398	4.2950		1.7590	3.7398	2.5360
H20	3.2729	2.1631	3.3417	3.9457	2.1956	2.7474	1.0964	3.4569	4.1604	2.4833	4.4061	3.4437	4.4061	4.8862	2.3297	2.9192	2.5360	3.7398	1.7590		4.2950	3.7398
H21	3.2729	2.1631	3.3417	2.1956	3.9457	2.7474	3.4569	1.0964	4.1604	2.4833	3.4437	4.4061	2.9192	2.3297	4.8862	4.4061	3.7398	2.5360	3.7398	4.2950		1.7590
H22	3.2729	2.1631	3.9457	2.1956	3.3417	3.4569	2.7474	1.0964	4.1604	2.4833	4.4061	4.8862	2.3297	2.9192	4.4061	3.4437	4.2950	3.7398	2.5360	3.7398	1.7590

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	109.731	C1	C3	H11	109.453
C1	C3	H12	109.453	C1	C4	C8	109.731
C1	C4	H13	109.453	C1	C4	H14	109.453
C1	C5	C7	109.731	C1	C5	H15	109.453
C1	C5	H17	74.097	C2	C6	C3	109.731
C2	C6	H17	109.453	C2	C6	H18	109.453
C2	C7	C5	109.731	C2	C7	H19	109.453
C2	C7	H20	109.453	C2	C8	C4	109.731
C2	C8	H21	109.453	C2	C8	H22	109.453
C3	C1	C4	109.210	C3	C1	C5	109.210
C3	C1	H9	109.731	C3	C6	H17	110.738
C3	C6	H18	110.738	C4	C1	C5	109.210
C4	C1	H9	109.731	C4	C8	H21	110.738
C4	C8	H22	110.738	C5	C1	H9	109.731
C5	C7	H19	110.738	C5	C7	H20	110.738
C6	C2	C7	109.210	C6	C2	C8	109.210
C6	C2	H10	109.731	C6	C3	H11	110.738
C6	C3	H12	110.738	C7	C2	C8	109.210
C7	C2	H10	109.731	C7	C5	H15	110.738
C7	C5	H16	110.738	C8	C2	H10	109.731
C8	C4	H13	110.738	C8	C4	H14	110.738
H11	C3	H12	106.673	H13	C4	H14	106.673
H15	C5	H16	106.673	H17	C6	H18	106.673
H19	C7	H20	106.673	H21	C8	H22	106.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-312.254004
Energy at 298.15K	-312.271547
HF Energy	-311.102434
Nuclear repulsion energy	413.399238

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2937	0.00
2	A₁	3118	2925	0.00
3	A₁	3097	2906	0.00
4	A₁	1589	1491	0.00
5	A₁	1419	1331	0.00
6	A₁	1302	1222	0.00
7	A₁	1073	1007	0.00
8	A₁	960	901	0.00
9	A₁	827	776	0.00
10	A₁	655	614	0.00
11	A₁	101	95	0.00
12	A₂	3143	2950	12.17
13	A₂	3114	2922	129.52
14	A₂	3088	2898	26.97
15	A₂	1561	1464	2.51
16	A₂	1422	1334	0.15
17	A₂	1172	1100	0.04
18	A₂	1033	969	0.84
19	A₂	834	783	0.43
20	A₂	798	748	0.20
21	E	3150	2955	78.17
21	E	3150	2955	78.17
22	E	3129	2936	13.21
22	E	3129	2936	13.21
23	E	3099	2908	61.69
23	E	3099	2908	61.69
24	E	3090	2900	3.86
24	E	3090	2900	3.86
25	E	1568	1471	8.66
25	E	1568	1471	8.66
26	E	1549	1454	0.14
26	E	1549	1454	0.14
27	E	1437	1348	0.02
27	E	1437	1348	0.02
28	E	1411	1324	0.06
28	E	1411	1324	0.06
29	E	1379	1294	0.00
29	E	1379	1294	0.00
30	E	1355	1272	2.43
30	E	1355	1272	2.43
31	E	1300	1220	0.56
31	E	1300	1220	0.56
32	E	1195	1121	0.03
32	E	1195	1121	0.03
33	E	1154	1082	0.25
33	E	1154	1082	0.25
34	E	1121	1052	0.14
34	E	1121	1052	0.14
35	E	1006	944	0.04
35	E	1006	944	0.04
36	E	914	858	1.21
36	E	914	858	1.21
37	E	858	805	1.00
37	E	858	805	1.00
38	E	515	483	0.05
38	E	515	483	0.05
39	E	384	360	0.02
39	E	384	360	0.02
40	E	280	263	0.01
40	E	280	263	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46612.7 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 43736.7 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 MP3=FULL/6-31G*

A	B	C
0.08173	0.07902	0.07902

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

Geometric Data calculated at MP3=FULL/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	-0.032	1.444	0.776
C4	1.267	-0.695	0.776
C5	-1.235	-0.750	0.776
C6	0.032	1.444	-0.776
C7	-1.267	-0.695	-0.776
C8	1.235	-0.750	-0.776
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.810	2.005	1.199
H12	-0.946	1.937	1.127
H13	1.331	-1.704	1.199
H14	2.151	-0.149	1.127
H15	-2.141	-0.301	1.199
H16	-1.204	-1.788	1.127
H17	-0.810	2.005	-1.199
H18	0.946	1.937	-1.127
H19	-1.331	-1.704	-1.199
H20	-2.151	-0.149	-1.127
H21	2.141	-0.301	-1.199
H22	1.204	-1.788	-1.127

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		2.5897	1.5350	1.5350	1.5350	2.5249	2.5249	2.5249	1.0966	3.6863	2.1646	2.1622	2.1646	2.1622	2.1646	2.1622	3.3005	3.2425	3.3005	3.2425	3.3005	3.2425
C2	2.5897		2.5249	2.5249	2.5249	1.5350	1.5350	1.5350	3.6863	1.0966	3.3005	3.2425	3.3005	3.2425	3.3005	3.2425	2.1646	2.1622	2.1646	2.1622	2.1646	2.1622
C3	1.5350	2.5249		2.5021	2.5021	1.5531	2.9168	2.9708	2.1672	3.4812	1.0963	1.0966	3.4566	2.7248	2.7703	3.4562	2.1952	2.1958	3.9369	3.2634	3.4156	3.9493
C4	1.5350	2.5249	2.5021		2.5021	2.9168	2.9708	1.5531	2.1672	3.4812	2.7703	3.4562	1.0963	1.0966	3.4566	2.7248	3.9369	3.2634	3.4156	3.9493	2.1952	2.1958
C5	1.5350	2.5249	2.5021	2.5021		2.9708	1.5531	2.9168	2.1672	3.4812	3.4566	2.7248	2.7703	3.4562	1.0963	1.0966	3.4156	3.9493	2.1952	2.1958	3.9369	3.2634
C6	2.5249	1.5350	1.5531	2.9168	2.9708		2.5021	2.5021	3.4812	2.1672	2.1952	2.1958	3.9369	3.2634	3.4156	3.9493	1.0963	1.0966	3.4566	2.7248	2.7703	3.4562
C7	2.5249	1.5350	2.9168	2.9708	1.5531	2.5021		2.5021	3.4812	2.1672	3.9369	3.2634	3.4156	3.9493	2.1952	2.1958	2.7703	3.4562	1.0963	1.0966	3.4566	2.7248
C8	2.5249	1.5350	2.9708	1.5531	2.9168	2.5021	2.5021		3.4812	2.1672	3.4156	3.9493	2.1952	2.1958	3.9369	3.2634	3.4566	2.7248	2.7703	3.4562	1.0963	1.0966
H9	1.0966	3.6863	2.1672	2.1672	2.1672	3.4812	3.4812	3.4812		4.7829	2.4697	2.4990	2.4697	2.4990	2.4697	2.4990	4.1910	4.1266	4.1910	4.1266	4.1910	4.1266
H10	3.6863	1.0966	3.4812	3.4812	3.4812	2.1672	2.1672	2.1672	4.7829		4.1910	4.1266	4.1910	4.1266	4.1910	4.1266	2.4697	2.4990	2.4697	2.4990	2.4697	2.4990
H11	2.1646	3.3005	1.0963	2.7703	3.4566	2.1952	3.9369	3.4156	2.4697	4.1910		1.7591	3.7455	2.5380	3.7455	4.2952	2.8934	2.3308	4.9080	4.3376	3.5826	4.4666
H12	2.1622	3.2425	1.0966	3.4562	2.7248	2.1958	3.2634	3.9493	2.4990	4.1266	1.7591		4.2952	3.7338	2.5380	3.7338	2.3308	2.9435	4.3376	3.2993	4.4666	4.8562
H13	2.1646	3.3005	3.4566	1.0963	2.7703	3.9369	3.4156	2.1952	2.4697	4.1910	3.7455	4.2952		1.7591	3.7455	2.5380	4.9080	4.3376	3.5826	4.4666	2.8934	2.3308
H14	2.1622	3.2425	2.7248	1.0966	3.4562	3.2634	3.9493	2.1958	2.4990	4.1266	2.5380	3.7338	1.7591		4.2952	3.7338	4.3376	3.2993	4.4666	4.8562	2.3308	2.9435
H15	2.1646	3.3005	2.7703	3.4566	1.0963	3.4156	2.1952	3.9369	2.4697	4.1910	3.7455	2.5380	3.7455	4.2952		1.7591	3.5826	4.4666	2.8934	2.3308	4.9080	4.3376
H16	2.1622	3.2425	3.4562	2.7248	1.0966	3.9493	2.1958	3.2634	2.4990	4.1266	4.2952	3.7338	2.5380	3.7338	1.7591		4.4666	4.8562	2.3308	2.9435	4.3376	3.2993
H17	3.3005	2.1646	2.1952	3.9369	3.4156	1.0963	2.7703	3.4566	4.1910	2.4697	2.8934	2.3308	4.9080	4.3376	3.5826	4.4666		1.7591	3.7455	2.5380	3.7455	4.2952
H18	3.2425	2.1622	2.1958	3.2634	3.9493	1.0966	3.4562	2.7248	4.1266	2.4990	2.3308	2.9435	4.3376	3.2993	4.4666	4.8562	1.7591		4.2952	3.7338	2.5380	3.7338
H19	3.3005	2.1646	3.9369	3.4156	2.1952	3.4566	1.0963	2.7703	4.1910	2.4697	4.9080	4.3376	3.5826	4.4666	2.8934	2.3308	3.7455	4.2952		1.7591	3.7455	2.5380
H20	3.2425	2.1622	3.2634	3.9493	2.1958	2.7248	1.0966	3.4562	4.1266	2.4990	4.3376	3.2993	4.4666	4.8562	2.3308	2.9435	2.5380	3.7338	1.7591		4.2952	3.7338
H21	3.3005	2.1646	3.4156	2.1952	3.9369	2.7703	3.4566	1.0963	4.1910	2.4697	3.5826	4.4666	2.8934	2.3308	4.9080	4.3376	3.7455	2.5380	3.7455	4.2952		1.7591
H22	3.2425	2.1622	3.9493	2.1958	3.2634	3.4562	2.7248	1.0966	4.1266	2.4990	4.4666	4.8562	2.3308	2.9435	4.3376	3.2993	4.2952	3.7338	2.5380	3.7338	1.7591

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	109.692	C1	C3	H11	109.574
C1	C3	H12	109.370	C1	C4	C8	109.692
C1	C4	H13	109.574	C1	C4	H14	109.370
C1	C5	C7	109.692	C1	C5	H15	109.574
C1	C5	H17	72.636	C2	C6	C3	109.692
C2	C6	H17	109.574	C2	C6	H18	109.370
C2	C7	C5	109.692	C2	C7	H19	109.574
C2	C7	H20	109.370	C2	C8	C4	109.692
C2	C8	H21	109.574	C2	C8	H22	109.370
C3	C1	C4	109.181	C3	C1	C5	109.181
C3	C1	H9	109.760	C3	C6	H17	110.721
C3	C6	H18	110.749	C4	C1	C5	109.181
C4	C1	H9	109.760	C4	C8	H21	110.721
C4	C8	H22	110.749	C5	C1	H9	109.760
C5	C7	H19	110.721	C5	C7	H20	110.749
C6	C2	C7	109.181	C6	C2	C8	109.181
C6	C2	H10	109.760	C6	C3	H11	110.721
C6	C3	H12	110.749	C7	C2	C8	109.181
C7	C2	H10	109.760	C7	C5	H15	110.721
C7	C5	H16	110.749	C8	C2	H10	109.760
C8	C4	H13	110.721	C8	C4	H14	110.749
H11	C3	H12	106.681	H13	C4	H14	106.681
H15	C5	H16	106.681	H17	C6	H18	106.681
H19	C7	H20	106.681	H21	C8	H22	106.681

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/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: MP3=FULL/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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