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 G3

	hartrees
Energy at 0K	-312.974465
Energy at 298.15K	-312.992857
HF Energy	-311.103599
Nuclear repulsion energy	413.288969

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3234	3047	0.00
2	A₁'	3202	3017	0.00
3	A₁'	1677	1580	0.00
4	A₁'	1512	1425	0.00
5	A₁'	1107	1043	0.00
6	A₁'	841	792	0.00
7	A₁'	682	642	0.00
8	A₁"	3217	3031	0.00
9	A₁"	1383	1303	0.00
10	A₁"	1013	954	0.00
11	A₁"	19i	18i	0.00
12	A₂'	3241	3054	0.00
13	A₂'	1236	1165	0.00
14	A₂'	860	810	0.00
15	A₂"	3220	3034	253.73
16	A₂"	3192	3007	20.26
17	A₂"	1647	1552	0.65
18	A₂"	1521	1433	1.92
19	A₂"	1074	1012	1.34
20	A₂"	853	804	0.42
21	E'	3251	3063	146.80
21	E'	3251	3063	146.80
22	E'	3211	3025	102.46
22	E'	3211	3025	102.46
23	E'	1656	1560	4.49
23	E'	1656	1560	4.49
24	E'	1524	1436	0.32
24	E'	1524	1436	0.32
25	E'	1436	1353	2.96
25	E'	1436	1353	2.96
26	E'	1271	1198	0.01
26	E'	1271	1198	0.01
27	E'	1158	1091	0.04
27	E'	1158	1091	0.04
28	E'	939	885	1.35
28	E'	939	885	1.35
29	E'	895	843	0.34
29	E'	895	843	0.34
30	E'	402	378	0.07
30	E'	402	378	0.07
31	E"	3222	3036	0.00
31	E"	3222	3036	0.00
32	E"	3194	3009	0.00
32	E"	3194	3009	0.00
33	E"	1631	1537	0.00
33	E"	1631	1537	0.00
34	E"	1496	1409	0.00
34	E"	1496	1409	0.00
35	E"	1474	1389	0.00
35	E"	1474	1389	0.00
36	E"	1383	1303	0.00
36	E"	1383	1303	0.00
37	E"	1222	1151	0.00
37	E"	1222	1151	0.00
38	E"	1039	979	0.00
38	E"	1039	979	0.00
39	E"	546	515	0.00
39	E"	546	515	0.00
40	E"	294	277	0.00
40	E"	294	277	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48592.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 45784.1 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 MP2=FULL/6-31G*

A	B	C
0.08221	0.07962	0.07962

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.122	1.433	0.763
C4	1.302	-0.611	0.763
C5	-1.180	-0.822	0.763
C6	0.122	1.433	-0.763
C7	-1.302	-0.611	-0.763
C8	1.180	-0.822	-0.763
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.596	2.087	1.272
H12	-1.121	1.822	0.997
H13	1.510	-1.560	1.272
H14	2.138	0.059	0.997
H15	-2.105	-0.528	1.272
H16	-1.018	-1.881	0.997
H17	-0.596	2.087	-1.272
H18	1.121	1.822	-0.997
H19	-1.510	-1.560	-1.272
H20	-2.138	0.059	-0.997
H21	2.105	-0.528	-1.272
H22	1.018	-1.881	-0.997

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		2.5811	1.5317	1.5317	1.5317	2.5072	2.5072	2.5072	1.0970	3.6781	2.1707	2.1589	2.1707	2.1589	2.1707	2.1589	3.3582	3.1318	3.3582	3.1318	3.3582	3.1318
C2	2.5811		2.5072	2.5072	2.5072	1.5317	1.5317	1.5317	3.6781	1.0970	3.3582	3.1318	3.3582	3.1318	3.3582	3.1318	2.1707	2.1589	2.1707	2.1589	2.1707	2.1589
C3	1.5317	2.5072		2.4908	2.4908	1.5459	2.8108	3.0182	2.1694	3.4635	1.0962	1.0970	3.4460	2.6547	2.8351	3.4411	2.1896	2.1894	3.8760	3.0085	3.5981	3.9219
C4	1.5317	2.5072	2.4908		2.4908	2.8108	3.0182	1.5459	2.1694	3.4635	2.8351	3.4411	1.0962	1.0970	3.4460	2.6547	3.8760	3.0085	3.5981	3.9219	2.1896	2.1894
C5	1.5317	2.5072	2.4908	2.4908		3.0182	1.5459	2.8108	2.1694	3.4635	3.4460	2.6547	2.8351	3.4411	1.0962	1.0970	3.5981	3.9219	2.1896	2.1894	3.8760	3.0085
C6	2.5072	1.5317	1.5459	2.8108	3.0182		2.4908	2.4908	3.4635	2.1694	2.1896	2.1894	3.8760	3.0085	3.5981	3.9219	1.0962	1.0970	3.4460	2.6547	2.8351	3.4411
C7	2.5072	1.5317	2.8108	3.0182	1.5459	2.4908		2.4908	3.4635	2.1694	3.8760	3.0085	3.5981	3.9219	2.1896	2.1894	2.8351	3.4411	1.0962	1.0970	3.4460	2.6547
C8	2.5072	1.5317	3.0182	1.5459	2.8108	2.4908	2.4908		3.4635	2.1694	3.5981	3.9219	2.1896	2.1894	3.8760	3.0085	3.4460	2.6547	2.8351	3.4411	1.0962	1.0970
H9	1.0970	3.6781	2.1694	2.1694	2.1694	3.4635	3.4635	3.4635		4.7751	2.4406	2.5511	2.4406	2.5511	2.4406	2.5511	4.2547	4.0038	4.2547	4.0038	4.2547	4.0038
H10	3.6781	1.0970	3.4635	3.4635	3.4635	2.1694	2.1694	2.1694	4.7751		4.2547	4.0038	4.2547	4.0038	4.2547	4.0038	2.4406	2.5511	2.4406	2.5511	2.4406	2.5511
H11	2.1707	3.3582	1.0962	2.8351	3.4460	2.1896	3.8760	3.5981	2.4406	4.2547		1.7583	3.7596	2.5624	3.7596	4.2927	2.8089	2.3439	4.9196	4.0907	3.9481	4.5908
H12	2.1589	3.1318	1.0970	3.4411	2.6547	2.1894	3.0085	3.9219	2.5511	4.0038	1.7583		4.2927	3.7046	2.5624	3.7046	2.3439	2.9998	4.0907	2.8493	4.5908	4.7182
H13	2.1707	3.3582	3.4460	1.0962	2.8351	3.8760	3.5981	2.1896	2.4406	4.2547	3.7596	4.2927		1.7583	3.7596	2.5624	4.9196	4.0907	3.9481	4.5908	2.8089	2.3439
H14	2.1589	3.1318	2.6547	1.0970	3.4411	3.0085	3.9219	2.1894	2.5511	4.0038	2.5624	3.7046	1.7583		4.2927	3.7046	4.0907	2.8493	4.5908	4.7182	2.3439	2.9998
H15	2.1707	3.3582	2.8351	3.4460	1.0962	3.5981	2.1896	3.8760	2.4406	4.2547	3.7596	2.5624	3.7596	4.2927		1.7583	3.9481	4.5908	2.8089	2.3439	4.9196	4.0907
H16	2.1589	3.1318	3.4411	2.6547	1.0970	3.9219	2.1894	3.0085	2.5511	4.0038	4.2927	3.7046	2.5624	3.7046	1.7583		4.5908	4.7182	2.3439	2.9998	4.0907	2.8493
H17	3.3582	2.1707	2.1896	3.8760	3.5981	1.0962	2.8351	3.4460	4.2547	2.4406	2.8089	2.3439	4.9196	4.0907	3.9481	4.5908		1.7583	3.7596	2.5624	3.7596	4.2927
H18	3.1318	2.1589	2.1894	3.0085	3.9219	1.0970	3.4411	2.6547	4.0038	2.5511	2.3439	2.9998	4.0907	2.8493	4.5908	4.7182	1.7583		4.2927	3.7046	2.5624	3.7046
H19	3.3582	2.1707	3.8760	3.5981	2.1896	3.4460	1.0962	2.8351	4.2547	2.4406	4.9196	4.0907	3.9481	4.5908	2.8089	2.3439	3.7596	4.2927		1.7583	3.7596	2.5624
H20	3.1318	2.1589	3.0085	3.9219	2.1894	2.6547	1.0970	3.4411	4.0038	2.5511	4.0907	2.8493	4.5908	4.7182	2.3439	2.9998	2.5624	3.7046	1.7583		4.2927	3.7046
H21	3.3582	2.1707	3.5981	2.1896	3.8760	2.8351	3.4460	1.0962	4.2547	2.4406	3.9481	4.5908	2.8089	2.3439	4.9196	4.0907	3.7596	2.5624	3.7596	4.2927		1.7583
H22	3.1318	2.1589	3.9219	2.1894	3.0085	3.4411	2.6547	1.0970	4.0038	2.5511	4.5908	4.7182	2.3439	2.9998	4.0907	2.8493	4.2927	3.7046	2.5624	3.7046	1.7583

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	109.224	C1	C3	H11	109.275
C1	C3	H12	109.503	C1	C4	C8	109.224
C1	C4	H13	109.275	C1	C4	H14	109.503
C1	C5	C7	109.224	C1	C5	H15	109.275
C1	C5	H17	69.832	C2	C6	C3	109.224
C2	C6	H17	109.275	C2	C6	H18	109.503
C2	C7	C5	109.224	C2	C7	H19	109.275
C2	C7	H20	109.503	C2	C8	C4	109.224
C2	C8	H21	109.275	C2	C8	H22	109.503
C3	C1	C4	108.927	C3	C1	C5	108.927
C3	C1	H9	110.010	C3	C6	H17	104.819
C3	C6	H18	119.395	C4	C1	C5	108.927
C4	C1	H9	110.010	C4	C8	H21	104.819
C4	C8	H22	119.395	C5	C1	H9	110.010
C5	C7	H19	104.819	C5	C7	H20	119.395
C6	C2	C7	108.927	C6	C2	C8	108.927
C6	C2	H10	110.010	C6	C3	H11	104.819
C6	C3	H12	119.395	C7	C2	C8	108.927
C7	C2	H10	110.010	C7	C5	H15	104.819
C7	C5	H16	119.395	C8	C2	H10	110.010
C8	C4	H13	104.819	C8	C4	H14	119.395
H11	C3	H12	104.083	H13	C4	H14	104.083
H15	C5	H16	104.083	H17	C6	H18	104.083
H19	C7	H20	104.083	H21	C8	H22	104.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-312.974465
Energy at 298.15K	-312.966376
HF Energy	-311.103599
Nuclear repulsion energy	413.288988

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3048	0.00
2	A₁	3217	3031	0.00
3	A₁	3202	3017	0.00
4	A₁	1677	1580	0.00
5	A₁	1512	1425	0.00
6	A₁	1383	1303	0.00
7	A₁	1107	1043	0.00
8	A₁	1013	955	0.00
9	A₁	841	792	0.00
10	A₁	681	642	0.00
11	A₁	26	25	0.00
12	A₂	3241	3054	3.00
13	A₂	3220	3034	250.53
14	A₂	3192	3007	19.91
15	A₂	1647	1552	0.65
16	A₂	1521	1433	1.86
17	A₂	1236	1165	0.01
18	A₂	1075	1013	1.32
19	A₂	859	809	0.03
20	A₂	852	803	0.40
21	E	3251	3063	146.02
21	E	3251	3063	146.02
22	E	3223	3037	5.49
22	E	3223	3037	5.49
23	E	3210	3025	97.35
23	E	3210	3025	97.35
24	E	3194	3009	0.61
24	E	3194	3009	0.61
25	E	1656	1560	4.47
25	E	1656	1560	4.47
26	E	1631	1537	0.01
26	E	1631	1537	0.01
27	E	1524	1436	0.31
27	E	1524	1436	0.31
28	E	1496	1409	0.02
28	E	1496	1409	0.02
29	E	1474	1389	0.00
29	E	1474	1389	0.00
30	E	1436	1353	2.87
30	E	1436	1353	2.87
31	E	1383	1303	0.06
31	E	1383	1303	0.06
32	E	1271	1197	0.01
32	E	1271	1197	0.01
33	E	1222	1151	0.02
33	E	1222	1151	0.02
34	E	1158	1091	0.04
34	E	1158	1091	0.04
35	E	1039	979	0.00
35	E	1039	979	0.00
36	E	939	885	1.34
36	E	939	885	1.34
37	E	895	843	0.34
37	E	895	843	0.34
38	E	546	515	0.00
38	E	546	515	0.00
39	E	401	378	0.07
39	E	401	378	0.07
40	E	295	278	0.00
40	E	295	278	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48613.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 45803.5 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 MP2=FULL/6-31G*

A	B	C
0.08222	0.07963	0.07963

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.106	1.431	0.766
C4	1.292	-0.624	0.766
C5	-1.186	-0.807	0.766
C6	0.106	1.431	-0.766
C7	-1.292	-0.624	-0.766
C8	1.186	-0.807	-0.766
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.031	1.173
H12	-1.043	1.930	1.201
H13	1.391	-1.652	1.173
H14	2.193	-0.062	1.201
H15	-2.127	-0.379	1.173
H16	-1.150	-1.868	1.201
H17	-0.735	2.031	-1.173
H18	1.043	1.930	-1.201
H19	-1.391	-1.652	-1.173
H20	-2.193	-0.062	-1.201
H21	2.127	-0.379	-1.173
H22	1.150	-1.868	-1.201

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		2.5774	1.5273	1.5273	1.5273	2.5059	2.5059	2.5059	1.1094	3.6868	2.1631	2.1953	2.1631	2.1953	2.1631	2.1953	3.2751	3.3183	3.2751	3.3183	3.2751	3.3183
C2	2.5774		2.5059	2.5059	2.5059	1.5273	1.5273	1.5273	3.6868	1.1094	3.2751	3.3183	3.2751	3.3183	3.2751	3.3183	2.1631	2.1953	2.1631	2.1953	2.1631	2.1953
C3	1.5273	2.5059		2.4854	2.4854	1.5459	2.8241	3.0040	2.1735	3.4740	1.1106	1.1474	3.4517	2.7751	2.7431	3.4876	2.1249	2.3316	3.8625	3.2330	3.4665	4.0408
C4	1.5273	2.5059	2.4854		2.4854	2.8241	3.0040	1.5459	2.1735	3.4740	2.7431	3.4876	1.1106	1.1474	3.4517	2.7751	3.8625	3.2330	3.4665	4.0408	2.1249	2.3316
C5	1.5273	2.5059	2.4854	2.4854		3.0040	1.5459	2.8241	2.1735	3.4740	3.4517	2.7751	2.7431	3.4876	1.1106	1.1474	3.4665	4.0408	2.1249	2.3316	3.8625	3.2330
C6	2.5059	1.5273	1.5459	2.8241	3.0040		2.4854	2.4854	3.4740	2.1735	2.1249	2.3316	3.8625	3.2330	3.4665	4.0408	1.1106	1.1474	3.4517	2.7751	2.7431	3.4876
C7	2.5059	1.5273	2.8241	3.0040	1.5459	2.4854		2.4854	3.4740	2.1735	3.8625	3.2330	3.4665	4.0408	2.1249	2.3316	2.7431	3.4876	1.1106	1.1474	3.4517	2.7751
C8	2.5059	1.5273	3.0040	1.5459	2.8241	2.4854	2.4854		3.4740	2.1735	3.4665	4.0408	2.1249	2.3316	3.8625	3.2330	3.4517	2.7751	2.7431	3.4876	1.1106	1.1474
H9	1.1094	3.6868	2.1735	2.1735	2.1735	3.4740	3.4740	3.4740		4.7963	2.4833	2.4988	2.4833	2.4988	2.4833	2.4988	4.1736	4.2150	4.1736	4.2150	4.1736	4.2150
H10	3.6868	1.1094	3.4740	3.4740	3.4740	2.1735	2.1735	2.1735	4.7963		4.1736	4.2150	4.1736	4.2150	4.1736	4.2150	2.4833	2.4988	2.4833	2.4988	2.4833	2.4988
H11	2.1631	3.2751	1.1106	2.7431	3.4517	2.1249	3.8625	3.4665	2.4833	4.1736		1.7812	3.7413	2.5504	3.7413	4.3309	2.7690	2.3962	4.8573	4.3117	3.6395	4.5837
H12	2.1953	3.3183	1.1474	3.4876	2.7751	2.3316	3.2330	4.0408	2.4988	4.2150	1.7812		4.3309	3.7993	2.5504	3.7993	2.3962	3.1813	4.3117	3.3257	4.5837	5.0002
H13	2.1631	3.2751	3.4517	1.1106	2.7431	3.8625	3.4665	2.1249	2.4833	4.1736	3.7413	4.3309		1.7812	3.7413	2.5504	4.8573	4.3117	3.6395	4.5837	2.7690	2.3962
H14	2.1953	3.3183	2.7751	1.1474	3.4876	3.2330	4.0408	2.3316	2.4988	4.2150	2.5504	3.7993	1.7812		4.3309	3.7993	4.3117	3.3257	4.5837	5.0002	2.3962	3.1813
H15	2.1631	3.2751	2.7431	3.4517	1.1106	3.4665	2.1249	3.8625	2.4833	4.1736	3.7413	2.5504	3.7413	4.3309		1.7812	3.6395	4.5837	2.7690	2.3962	4.8573	4.3117
H16	2.1953	3.3183	3.4876	2.7751	1.1474	4.0408	2.3316	3.2330	2.4988	4.2150	4.3309	3.7993	2.5504	3.7993	1.7812		4.5837	5.0002	2.3962	3.1813	4.3117	3.3257
H17	3.2751	2.1631	2.1249	3.8625	3.4665	1.1106	2.7431	3.4517	4.1736	2.4833	2.7690	2.3962	4.8573	4.3117	3.6395	4.5837		1.7812	3.7413	2.5504	3.7413	4.3309
H18	3.3183	2.1953	2.3316	3.2330	4.0408	1.1474	3.4876	2.7751	4.2150	2.4988	2.3962	3.1813	4.3117	3.3257	4.5837	5.0002	1.7812		4.3309	3.7993	2.5504	3.7993
H19	3.2751	2.1631	3.8625	3.4665	2.1249	3.4517	1.1106	2.7431	4.1736	2.4833	4.8573	4.3117	3.6395	4.5837	2.7690	2.3962	3.7413	4.3309		1.7812	3.7413	2.5504
H20	3.3183	2.1953	3.2330	4.0408	2.3316	2.7751	1.1474	3.4876	4.2150	2.4988	4.3117	3.3257	4.5837	5.0002	2.3962	3.1813	2.5504	3.7993	1.7812		4.3309	3.7993
H21	3.2751	2.1631	3.4665	2.1249	3.8625	2.7431	3.4517	1.1106	4.1736	2.4833	3.6395	4.5837	2.7690	2.3962	4.8573	4.3117	3.7413	2.5504	3.7413	4.3309		1.7812
H22	3.3183	2.1953	4.0408	2.3316	3.2330	3.4876	2.7751	1.1474	4.2150	2.4988	4.5837	5.0002	2.3962	3.1813	4.3117	3.3257	4.3309	3.7993	2.5504	3.7993	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	109.224	C1	C3	H11	109.275
C1	C3	H12	109.503	C1	C4	C8	109.224
C1	C4	H13	109.275	C1	C4	H14	109.503
C1	C5	C7	109.224	C1	C5	H15	109.275
C1	C5	H17	69.832	C2	C6	C3	109.224
C2	C6	H17	109.275	C2	C6	H18	109.503
C2	C7	C5	109.224	C2	C7	H19	109.275
C2	C7	H20	109.503	C2	C8	C4	109.224
C2	C8	H21	109.275	C2	C8	H22	109.503
C3	C1	C4	108.927	C3	C1	C5	108.927
C3	C1	H9	110.010	C3	C6	H17	104.819
C3	C6	H18	119.395	C4	C1	C5	108.927
C4	C1	H9	110.010	C4	C8	H21	104.819
C4	C8	H22	119.395	C5	C1	H9	110.010
C5	C7	H19	104.819	C5	C7	H20	119.395
C6	C2	C7	108.927	C6	C2	C8	108.927
C6	C2	H10	110.010	C6	C3	H11	104.819
C6	C3	H12	119.395	C7	C2	C8	108.927
C7	C2	H10	110.010	C7	C5	H15	104.819
C7	C5	H16	119.395	C8	C2	H10	110.010
C8	C4	H13	104.819	C8	C4	H14	119.395
H11	C3	H12	104.083	H13	C4	H14	104.083
H15	C5	H16	104.083	H17	C6	H18	104.083
H19	C7	H20	104.083	H21	C8	H22	104.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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