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 MP2/3-21G

	hartrees
Energy at 0K	-310.116382
Energy at 298.15K	-310.133837
HF Energy	-309.390198
Nuclear repulsion energy	409.868916

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2971	0.00
2	A₁	3099	2958	0.00
3	A₁	3077	2937	0.00
4	A₁	1606	1533	0.00
5	A₁	1392	1329	0.00
6	A₁	1322	1262	0.00
7	A₁	1037	990	0.00
8	A₁	964	920	0.00
9	A₁	790	754	0.00
10	A₁	636	607	0.00
11	A₁	99	95	0.00
12	A₂	3129	2987	8.64
13	A₂	3095	2954	103.27
14	A₂	3067	2928	24.05
15	A₂	1581	1509	2.71
16	A₂	1425	1360	0.18
17	A₂	1203	1148	0.01
18	A₂	1022	976	1.29
19	A₂	808	771	0.02
20	A₂	787	751	1.35
21	E	3136	2993	63.07
21	E	3136	2993	63.07
22	E	3112	2970	9.33
22	E	3112	2970	9.33
23	E	3080	2940	54.56
23	E	3080	2940	54.56
24	E	3070	2930	2.54
24	E	3070	2930	2.54
25	E	1586	1514	8.34
25	E	1586	1514	8.34
26	E	1574	1502	0.06
26	E	1574	1502	0.06
27	E	1442	1376	0.16
27	E	1442	1376	0.16
28	E	1410	1346	0.01
28	E	1410	1346	0.01
29	E	1383	1320	0.13
29	E	1383	1320	0.13
30	E	1335	1275	3.00
30	E	1335	1275	3.00
31	E	1309	1250	0.75
31	E	1309	1250	0.75
32	E	1216	1161	0.13
32	E	1216	1161	0.13
33	E	1152	1099	0.50
33	E	1152	1099	0.50
34	E	1067	1019	0.02
34	E	1067	1019	0.02
35	E	984	939	0.08
35	E	984	939	0.08
36	E	876	836	2.19
36	E	876	836	2.19
37	E	846	807	0.47
37	E	846	807	0.47
38	E	508	484	0.07
38	E	508	484	0.07
39	E	378	361	0.00
39	E	378	361	0.00
40	E	265	253	0.01
40	E	265	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46352.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 44243.3 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 MP2/3-21G

A	B	C
0.08023	0.07759	0.07759

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

Geometric Data calculated at MP2/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.309
C2	0.000	0.000	-1.309
C3	-0.117	1.454	0.776
C4	1.318	-0.625	0.776
C5	-1.200	-0.829	0.776
C6	0.117	1.454	-0.776
C7	-1.318	-0.625	-0.776
C8	1.200	-0.829	-0.776
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.620	2.095	1.275
H12	-1.116	1.844	1.013
H13	1.504	-1.584	1.275
H14	2.155	0.044	1.013
H15	-2.124	-0.511	1.275
H16	-1.039	-1.888	1.013
H17	-0.620	2.095	-1.275
H18	1.116	1.844	-1.013
H19	-1.504	-1.584	-1.275
H20	-2.155	0.044	-1.013
H21	2.124	-0.511	-1.275
H22	1.039	-1.888	-1.013

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		2.6171	1.5526	1.5526	1.5526	2.5445	2.5445	2.5445	1.0974	3.7144	2.1851	2.1757	2.1851	2.1757	2.1851	2.1757	3.3837	3.1682	3.3837	3.1682	3.3837	3.1682
C2	2.6171		2.5445	2.5445	2.5445	1.5526	1.5526	1.5526	3.7144	1.0974	3.3837	3.1682	3.3837	3.1682	3.3837	3.1682	2.1851	2.1757	2.1851	2.1757	2.1851	2.1757
C3	1.5526	2.5445		2.5262	2.5262	1.5705	2.8592	3.0589	2.1869	3.5007	1.0971	1.0979	3.4799	2.6846	2.8523	3.4751	2.2076	2.2082	3.9197	3.0566	3.6185	3.9638
C4	1.5526	2.5445	2.5262		2.5262	2.8592	3.0589	1.5705	2.1869	3.5007	2.8523	3.4751	1.0971	1.0979	3.4799	2.6846	3.9197	3.0566	3.6185	3.9638	2.2076	2.2082
C5	1.5526	2.5445	2.5262	2.5262		3.0589	1.5705	2.8592	2.1869	3.5007	3.4799	2.6846	2.8523	3.4751	1.0971	1.0979	3.6185	3.9638	2.2076	2.2082	3.9197	3.0566
C6	2.5445	1.5526	1.5705	2.8592	3.0589		2.5262	2.5262	3.5007	2.1869	2.2076	2.2082	3.9197	3.0566	3.6185	3.9638	1.0971	1.0979	3.4799	2.6846	2.8523	3.4751
C7	2.5445	1.5526	2.8592	3.0589	1.5705	2.5262		2.5262	3.5007	2.1869	3.9197	3.0566	3.6185	3.9638	2.2076	2.2082	2.8523	3.4751	1.0971	1.0979	3.4799	2.6846
C8	2.5445	1.5526	3.0589	1.5705	2.8592	2.5262	2.5262		3.5007	2.1869	3.6185	3.9638	2.2076	2.2082	3.9197	3.0566	3.4799	2.6846	2.8523	3.4751	1.0971	1.0979
H9	1.0974	3.7144	2.1869	2.1869	2.1869	3.5007	3.5007	3.5007		4.8118	2.4600	2.5662	2.4600	2.5662	2.4600	2.5662	4.2807	4.0420	4.2807	4.0420	4.2807	4.0420
H10	3.7144	1.0974	3.5007	3.5007	3.5007	2.1869	2.1869	2.1869	4.8118		4.2807	4.0420	4.2807	4.0420	4.2807	4.0420	2.4600	2.5662	2.4600	2.5662	2.4600	2.5662
H11	2.1851	3.3837	1.0971	2.8523	3.4799	2.2076	3.9197	3.6185	2.4600	4.2807		1.7733	3.7842	2.5751	3.7842	4.3232	2.8361	2.3551	4.9555	4.1407	3.9443	4.6132
H12	2.1757	3.1682	1.0979	3.4751	2.6846	2.2082	3.0566	3.9638	2.5662	4.0420	1.7733		4.3232	3.7335	2.5751	3.7335	2.3551	3.0144	4.1407	2.9031	4.6132	4.7629
H13	2.1851	3.3837	3.4799	1.0971	2.8523	3.9197	3.6185	2.2076	2.4600	4.2807	3.7842	4.3232		1.7733	3.7842	2.5751	4.9555	4.1407	3.9443	4.6132	2.8361	2.3551
H14	2.1757	3.1682	2.6846	1.0979	3.4751	3.0566	3.9638	2.2082	2.5662	4.0420	2.5751	3.7335	1.7733		4.3232	3.7335	4.1407	2.9031	4.6132	4.7629	2.3551	3.0144
H15	2.1851	3.3837	2.8523	3.4799	1.0971	3.6185	2.2076	3.9197	2.4600	4.2807	3.7842	2.5751	3.7842	4.3232		1.7733	3.9443	4.6132	2.8361	2.3551	4.9555	4.1407
H16	2.1757	3.1682	3.4751	2.6846	1.0979	3.9638	2.2082	3.0566	2.5662	4.0420	4.3232	3.7335	2.5751	3.7335	1.7733		4.6132	4.7629	2.3551	3.0144	4.1407	2.9031
H17	3.3837	2.1851	2.2076	3.9197	3.6185	1.0971	2.8523	3.4799	4.2807	2.4600	2.8361	2.3551	4.9555	4.1407	3.9443	4.6132		1.7733	3.7842	2.5751	3.7842	4.3232
H18	3.1682	2.1757	2.2082	3.0566	3.9638	1.0979	3.4751	2.6846	4.0420	2.5662	2.3551	3.0144	4.1407	2.9031	4.6132	4.7629	1.7733		4.3232	3.7335	2.5751	3.7335
H19	3.3837	2.1851	3.9197	3.6185	2.2076	3.4799	1.0971	2.8523	4.2807	2.4600	4.9555	4.1407	3.9443	4.6132	2.8361	2.3551	3.7842	4.3232		1.7733	3.7842	2.5751
H20	3.1682	2.1757	3.0566	3.9638	2.2082	2.6846	1.0979	3.4751	4.0420	2.5662	4.1407	2.9031	4.6132	4.7629	2.3551	3.0144	2.5751	3.7335	1.7733		4.3232	3.7335
H21	3.3837	2.1851	3.6185	2.2076	3.9197	2.8523	3.4799	1.0971	4.2807	2.4600	3.9443	4.6132	2.8361	2.3551	4.9555	4.1407	3.7842	2.5751	3.7842	4.3232		1.7733
H22	3.1682	2.1757	3.9638	2.2082	3.0566	3.4751	2.6846	1.0979	4.0420	2.5662	4.6132	4.7629	2.3551	3.0144	4.1407	2.9031	4.3232	3.7335	2.5751	3.7335	1.7733

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	109.121	C1	C3	H11	109.915
C1	C3	H12	109.139	C1	C4	C8	109.121
C1	C4	H13	109.915	C1	C4	H14	109.139
C1	C5	C7	109.121	C1	C5	H15	109.915
C1	C5	H17	68.848	C2	C6	C3	109.121
C2	C6	H17	109.915	C2	C6	H18	109.139
C2	C7	C5	109.121	C2	C7	H19	109.915
C2	C7	H20	109.139	C2	C8	C4	109.121
C2	C8	H21	109.915	C2	C8	H22	109.139
C3	C1	C4	108.894	C3	C1	C5	108.894
C3	C1	H9	110.042	C3	C6	H17	110.433
C3	C6	H18	110.440	C4	C1	C5	108.894
C4	C1	H9	110.042	C4	C8	H21	110.433
C4	C8	H22	110.440	C5	C1	H9	110.042
C5	C7	H19	110.433	C5	C7	H20	110.440
C6	C2	C7	108.894	C6	C2	C8	108.894
C6	C2	H10	110.042	C6	C3	H11	110.433
C6	C3	H12	110.440	C7	C2	C8	108.894
C7	C2	H10	110.042	C7	C5	H15	110.433
C7	C5	H16	110.440	C8	C2	H10	110.042
C8	C4	H13	110.433	C8	C4	H14	110.440
H11	C3	H12	107.772	H13	C4	H14	107.772
H15	C5	H16	107.772	H17	C6	H18	107.772
H19	C7	H20	107.772	H21	C8	H22	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-310.116381
Energy at 298.15K	-310.133832
HF Energy	-309.390205
Nuclear repulsion energy	409.835381

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2971	0.00
2	A₁	3099	2958	0.00
3	A₁	3076	2936	0.00
4	A₁	1606	1533	0.00
5	A₁	1392	1329	0.00
6	A₁	1322	1262	0.00
7	A₁	1037	990	0.00
8	A₁	964	920	0.00
9	A₁	790	754	0.00
10	A₁	636	607	0.00
11	A₁	96	92	0.00
12	A₂	3129	2987	8.55
13	A₂	3095	2954	102.95
14	A₂	3067	2927	24.54
15	A₂	1581	1509	2.71
16	A₂	1425	1360	0.17
17	A₂	1203	1148	0.01
18	A₂	1022	975	1.30
19	A₂	809	772	0.01
20	A₂	788	752	1.34
21	E	3136	2993	63.17
21	E	3136	2993	63.17
22	E	3111	2970	9.27
22	E	3111	2970	9.27
23	E	3080	2939	54.57
23	E	3080	2939	54.57
24	E	3070	2930	2.56
24	E	3070	2930	2.56
25	E	1586	1514	8.33
25	E	1586	1514	8.33
26	E	1574	1502	0.06
26	E	1574	1502	0.06
27	E	1442	1377	0.16
27	E	1442	1377	0.16
28	E	1410	1346	0.01
28	E	1410	1346	0.01
29	E	1383	1320	0.13
29	E	1383	1320	0.13
30	E	1336	1275	3.04
30	E	1336	1275	3.04
31	E	1309	1250	0.71
31	E	1309	1250	0.71
32	E	1216	1161	0.13
32	E	1216	1161	0.13
33	E	1152	1099	0.49
33	E	1152	1099	0.49
34	E	1068	1019	0.02
34	E	1068	1019	0.02
35	E	984	939	0.07
35	E	984	939	0.07
36	E	876	836	2.20
36	E	876	836	2.20
37	E	846	807	0.45
37	E	846	807	0.45
38	E	508	484	0.06
38	E	508	484	0.06
39	E	378	361	0.00
39	E	378	361	0.00
40	E	265	253	0.01
40	E	265	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46350.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 44241.2 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 MP2/3-21G

A	B	C
0.08023	0.07756	0.07756

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

Geometric Data calculated at MP2/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.106	1.440	0.772
C4	1.301	-0.628	0.772
C5	-1.194	-0.812	0.772
C6	0.106	1.440	-0.772
C7	-1.301	-0.628	-0.772
C8	1.194	-0.812	-0.772
H9	0.000	0.000	2.409
H10	0.000	0.000	-2.409
H11	0.737	2.040	1.181
H12	-1.046	1.940	1.208
H13	1.398	-1.658	1.181
H14	2.203	-0.064	1.208
H15	-2.135	-0.381	1.181
H16	-1.157	-1.876	1.208
H17	-0.737	2.040	-1.181
H18	1.046	1.940	-1.208
H19	-1.398	-1.658	-1.181
H20	-2.203	-0.064	-1.208
H21	2.135	-0.381	-1.181
H22	1.157	-1.876	-1.208

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		2.5970	1.5374	1.5374	1.5374	2.5243	2.5243	2.5243	1.1100	3.7070	2.1718	2.2055	2.1718	2.2055	2.1718	2.2055	3.2941	3.3373	3.2941	3.3373	3.2941	3.3373
C2	2.5970		2.5243	2.5243	2.5243	1.5374	1.5374	1.5374	3.7070	1.1100	3.2941	3.3373	3.2941	3.3373	3.2941	3.3373	2.1718	2.2055	2.1718	2.2055	2.1718	2.2055
C3	1.5374	2.5243		2.5017	2.5017	1.5581	2.8440	3.0246	2.1829	3.4929	1.1125	1.1500	3.4684	2.7900	2.7571	3.5057	2.1379	2.3443	3.8836	3.2522	3.4864	4.0633
C4	1.5374	2.5243	2.5017		2.5017	2.8440	3.0246	1.5581	2.1829	3.4929	2.7571	3.5057	1.1125	1.1500	3.4684	2.7900	3.8836	3.2522	3.4864	4.0633	2.1379	2.3443
C5	1.5374	2.5243	2.5017	2.5017		3.0246	1.5581	2.8440	2.1829	3.4929	3.4684	2.7900	2.7571	3.5057	1.1125	1.1500	3.4864	4.0633	2.1379	2.3443	3.8836	3.2522
C6	2.5243	1.5374	1.5581	2.8440	3.0246		2.5017	2.5017	3.4929	2.1829	2.1379	2.3443	3.8836	3.2522	3.4864	4.0633	1.1125	1.1500	3.4684	2.7900	2.7571	3.5057
C7	2.5243	1.5374	2.8440	3.0246	1.5581	2.5017		2.5017	3.4929	2.1829	3.8836	3.2522	3.4864	4.0633	2.1379	2.3443	2.7571	3.5057	1.1125	1.1500	3.4684	2.7900
C8	2.5243	1.5374	3.0246	1.5581	2.8440	2.5017	2.5017		3.4929	2.1829	3.4864	4.0633	2.1379	2.3443	3.8836	3.2522	3.4684	2.7900	2.7571	3.5057	1.1125	1.1500
H9	1.1100	3.7070	2.1829	2.1829	2.1829	3.4929	3.4929	3.4929		4.8171	2.4919	2.5096	2.4919	2.5096	2.4919	2.5096	4.1938	4.2348	4.1938	4.2348	4.1938	4.2348
H10	3.7070	1.1100	3.4929	3.4929	3.4929	2.1829	2.1829	2.1829	4.8171		4.1938	4.2348	4.1938	4.2348	4.1938	4.2348	2.4919	2.5096	2.4919	2.5096	2.4919	2.5096
H11	2.1718	3.2941	1.1125	2.7571	3.4684	2.1379	3.8836	3.4864	2.4919	4.1938		1.7862	3.7561	2.5638	3.7561	4.3492	2.7844	2.4108	4.8794	4.3328	3.6598	4.6056
H12	2.2055	3.3373	1.1500	3.5057	2.7900	2.3443	3.2522	4.0633	2.5096	4.2348	1.7862		4.3492	3.8168	2.5638	3.8168	2.4108	3.1956	4.3328	3.3446	4.6056	5.0242
H13	2.1718	3.2941	3.4684	1.1125	2.7571	3.8836	3.4864	2.1379	2.4919	4.1938	3.7561	4.3492		1.7862	3.7561	2.5638	4.8794	4.3328	3.6598	4.6056	2.7844	2.4108
H14	2.2055	3.3373	2.7900	1.1500	3.5057	3.2522	4.0633	2.3443	2.5096	4.2348	2.5638	3.8168	1.7862		4.3492	3.8168	4.3328	3.3446	4.6056	5.0242	2.4108	3.1956
H15	2.1718	3.2941	2.7571	3.4684	1.1125	3.4864	2.1379	3.8836	2.4919	4.1938	3.7561	2.5638	3.7561	4.3492		1.7862	3.6598	4.6056	2.7844	2.4108	4.8794	4.3328
H16	2.2055	3.3373	3.5057	2.7900	1.1500	4.0633	2.3443	3.2522	2.5096	4.2348	4.3492	3.8168	2.5638	3.8168	1.7862		4.6056	5.0242	2.4108	3.1956	4.3328	3.3446
H17	3.2941	2.1718	2.1379	3.8836	3.4864	1.1125	2.7571	3.4684	4.1938	2.4919	2.7844	2.4108	4.8794	4.3328	3.6598	4.6056		1.7862	3.7561	2.5638	3.7561	4.3492
H18	3.3373	2.2055	2.3443	3.2522	4.0633	1.1500	3.5057	2.7900	4.2348	2.5096	2.4108	3.1956	4.3328	3.3446	4.6056	5.0242	1.7862		4.3492	3.8168	2.5638	3.8168
H19	3.2941	2.1718	3.8836	3.4864	2.1379	3.4684	1.1125	2.7571	4.1938	2.4919	4.8794	4.3328	3.6598	4.6056	2.7844	2.4108	3.7561	4.3492		1.7862	3.7561	2.5638
H20	3.3373	2.2055	3.2522	4.0633	2.3443	2.7900	1.1500	3.5057	4.2348	2.5096	4.3328	3.3446	4.6056	5.0242	2.4108	3.1956	2.5638	3.8168	1.7862		4.3492	3.8168
H21	3.2941	2.1718	3.4864	2.1379	3.8836	2.7571	3.4684	1.1125	4.1938	2.4919	3.6598	4.6056	2.7844	2.4108	4.8794	4.3328	3.7561	2.5638	3.7561	4.3492		1.7862
H22	3.3373	2.2055	4.0633	2.3443	3.2522	3.5057	2.7900	1.1500	4.2348	2.5096	4.6056	5.0242	2.4108	3.1956	4.3328	3.3446	4.3492	3.8168	2.5638	3.8168	1.7862

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	109.268	C1	C3	H11	109.034
C1	C3	H12	109.465	C1	C4	C8	109.268
C1	C4	H13	109.034	C1	C4	H14	109.465
C1	C5	C7	109.268	C1	C5	H15	109.034
C1	C5	H17	69.994	C2	C6	C3	109.268
C2	C6	H17	109.034	C2	C6	H18	109.465
C2	C7	C5	109.268	C2	C7	H19	109.034
C2	C7	H20	109.465	C2	C8	C4	109.268
C2	C8	H21	109.034	C2	C8	H22	109.465
C3	C1	C4	108.901	C3	C1	C5	108.901
C3	C1	H9	110.036	C3	C6	H17	105.134
C3	C6	H18	119.145	C4	C1	C5	108.901
C4	C1	H9	110.036	C4	C8	H21	105.134
C4	C8	H22	119.145	C5	C1	H9	110.036
C5	C7	H19	105.134	C5	C7	H20	119.145
C6	C2	C7	108.901	C6	C2	C8	108.901
C6	C2	H10	110.036	C6	C3	H11	105.134
C6	C3	H12	119.145	C7	C2	C8	108.901
C7	C2	H10	110.036	C7	C5	H15	105.134
C7	C5	H16	119.145	C8	C2	H10	110.036
C8	C4	H13	105.134	C8	C4	H14	119.145
H11	C3	H12	104.260	H13	C4	H14	104.260
H15	C5	H16	104.260	H17	C6	H18	104.260
H19	C7	H20	104.260	H21	C8	H22	104.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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