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=FULL/3-21G*

	hartrees
Energy at 0K	-310.130114
Energy at 298.15K	-310.147546
HF Energy	-309.390275
Nuclear repulsion energy	409.960058

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2951	0.00
2	A₁	3100	2939	0.00
3	A₁	3077	2917	0.00
4	A₁	1606	1522	0.00
5	A₁	1392	1320	0.00
6	A₁	1322	1253	0.00
7	A₁	1037	983	0.00
8	A₁	964	914	0.00
9	A₁	791	750	0.00
10	A₁	636	603	0.00
11	A₁	99	94	0.00
12	A₂	3130	2967	8.58
13	A₂	3096	2935	102.86
14	A₂	3068	2908	24.06
15	A₂	1581	1499	2.75
16	A₂	1425	1351	0.19
17	A₂	1203	1140	0.01
18	A₂	1022	969	1.29
19	A₂	808	766	0.02
20	A₂	787	746	1.35
21	E	3137	2974	62.81
21	E	3137	2974	62.81
22	E	3112	2950	9.27
22	E	3112	2950	9.27
23	E	3080	2920	54.42
23	E	3080	2920	54.42
24	E	3071	2911	2.54
24	E	3071	2911	2.54
25	E	1586	1503	8.42
25	E	1586	1503	8.42
26	E	1574	1492	0.06
26	E	1574	1492	0.06
27	E	1442	1367	0.17
27	E	1442	1367	0.17
28	E	1410	1337	0.01
28	E	1410	1337	0.01
29	E	1383	1311	0.13
29	E	1383	1311	0.13
30	E	1336	1266	3.01
30	E	1336	1266	3.01
31	E	1309	1241	0.75
31	E	1309	1241	0.75
32	E	1216	1153	0.13
32	E	1216	1153	0.13
33	E	1152	1092	0.50
33	E	1152	1092	0.50
34	E	1068	1012	0.02
34	E	1068	1012	0.02
35	E	984	933	0.08
35	E	984	933	0.08
36	E	876	830	2.18
36	E	876	830	2.18
37	E	846	802	0.49
37	E	846	802	0.49
38	E	508	481	0.07
38	E	508	481	0.07
39	E	378	359	0.00
39	E	378	359	0.00
40	E	265	251	0.01
40	E	265	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46360.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 43950.1 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/3-21G*

A	B	C
0.08026	0.07762	0.07762

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.308
C2	0.000	0.000	-1.308
C3	-0.117	1.453	0.776
C4	1.317	-0.625	0.776
C5	-1.200	-0.828	0.776
C6	0.117	1.453	-0.776
C7	-1.317	-0.625	-0.776
C8	1.200	-0.828	-0.776
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.620	2.095	1.275
H12	-1.115	1.844	1.013
H13	1.504	-1.584	1.275
H14	2.155	0.044	1.013
H15	-2.124	-0.510	1.275
H16	-1.039	-1.888	1.013
H17	-0.620	2.095	-1.275
H18	1.115	1.844	-1.013
H19	-1.504	-1.584	-1.275
H20	-2.155	0.044	-1.013
H21	2.124	-0.510	-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		2.6165	1.5521	1.5521	1.5521	2.5439	2.5439	2.5439	1.0972	3.7137	2.1846	2.1752	2.1846	2.1752	2.1846	2.1752	3.3830	3.1676	3.3830	3.1676	3.3830	3.1676
C2	2.6165		2.5439	2.5439	2.5439	1.5521	1.5521	1.5521	3.7137	1.0972	3.3830	3.1676	3.3830	3.1676	3.3830	3.1676	2.1846	2.1752	2.1846	2.1752	2.1846	2.1752
C3	1.5521	2.5439		2.5256	2.5256	1.5702	2.8585	3.0581	2.1864	3.5000	1.0970	1.0978	3.4791	2.6841	2.8516	3.4744	2.2072	2.2078	3.9189	3.0560	3.6176	3.9630
C4	1.5521	2.5439	2.5256		2.5256	2.8585	3.0581	1.5702	2.1864	3.5000	2.8516	3.4744	1.0970	1.0978	3.4791	2.6841	3.9189	3.0560	3.6176	3.9630	2.2072	2.2078
C5	1.5521	2.5439	2.5256	2.5256		3.0581	1.5702	2.8585	2.1864	3.5000	3.4791	2.6841	2.8516	3.4744	1.0970	1.0978	3.6176	3.9629	2.2072	2.2078	3.9189	3.0560
C6	2.5439	1.5521	1.5702	2.8585	3.0581		2.5256	2.5256	3.5000	2.1864	2.2072	2.2078	3.9189	3.0560	3.6176	3.9630	1.0970	1.0978	3.4791	2.6841	2.8516	3.4744
C7	2.5439	1.5521	2.8585	3.0581	1.5702	2.5256		2.5256	3.5000	2.1864	3.9189	3.0560	3.6176	3.9630	2.2072	2.2078	2.8516	3.4744	1.0970	1.0978	3.4791	2.6841
C8	2.5439	1.5521	3.0581	1.5702	2.8585	2.5256	2.5256		3.5000	2.1864	3.6176	3.9629	2.2072	2.2078	3.9189	3.0560	3.4791	2.6841	2.8516	3.4744	1.0970	1.0978
H9	1.0972	3.7137	2.1864	2.1864	2.1864	3.5000	3.5000	3.5000		4.8109	2.4596	2.5657	2.4596	2.5657	2.4596	2.5658	4.2799	4.0412	4.2799	4.0412	4.2799	4.0412
H10	3.7137	1.0972	3.5000	3.5000	3.5000	2.1864	2.1864	2.1864	4.8109		4.2799	4.0412	4.2799	4.0412	4.2799	4.0412	2.4596	2.5657	2.4596	2.5657	2.4596	2.5658
H11	2.1846	3.3830	1.0970	2.8516	3.4791	2.2072	3.9189	3.6176	2.4596	4.2799		1.7730	3.7835	2.5745	3.7835	4.3223	2.8356	2.3546	4.9545	4.1400	3.9433	4.6122
H12	2.1752	3.1676	1.0978	3.4744	2.6841	2.2078	3.0560	3.9629	2.5657	4.0412	1.7730		4.3223	3.7328	2.5745	3.7328	2.3546	3.0139	4.1400	2.9027	4.6122	4.7620
H13	2.1846	3.3830	3.4791	1.0970	2.8516	3.9189	3.6176	2.2072	2.4596	4.2799	3.7835	4.3223		1.7730	3.7835	2.5745	4.9545	4.1400	3.9433	4.6122	2.8356	2.3546
H14	2.1752	3.1676	2.6841	1.0978	3.4744	3.0560	3.9630	2.2078	2.5657	4.0412	2.5745	3.7328	1.7730		4.3223	3.7328	4.1400	2.9027	4.6122	4.7620	2.3546	3.0139
H15	2.1846	3.3830	2.8516	3.4791	1.0970	3.6176	2.2072	3.9189	2.4596	4.2799	3.7835	2.5745	3.7835	4.3223		1.7730	3.9433	4.6122	2.8356	2.3546	4.9545	4.1400
H16	2.1752	3.1676	3.4744	2.6841	1.0978	3.9630	2.2078	3.0560	2.5658	4.0412	4.3223	3.7328	2.5745	3.7328	1.7730		4.6122	4.7620	2.3546	3.0139	4.1400	2.9027
H17	3.3830	2.1846	2.2072	3.9189	3.6176	1.0970	2.8516	3.4791	4.2799	2.4596	2.8356	2.3546	4.9545	4.1400	3.9433	4.6122		1.7730	3.7835	2.5745	3.7835	4.3223
H18	3.1676	2.1752	2.2078	3.0560	3.9629	1.0978	3.4744	2.6841	4.0412	2.5657	2.3546	3.0139	4.1400	2.9027	4.6122	4.7620	1.7730		4.3223	3.7328	2.5745	3.7328
H19	3.3830	2.1846	3.9189	3.6176	2.2072	3.4791	1.0970	2.8516	4.2799	2.4596	4.9545	4.1400	3.9433	4.6122	2.8356	2.3546	3.7835	4.3223		1.7730	3.7835	2.5745
H20	3.1676	2.1752	3.0560	3.9630	2.2078	2.6841	1.0978	3.4744	4.0412	2.5657	4.1400	2.9027	4.6122	4.7620	2.3546	3.0139	2.5745	3.7328	1.7730		4.3223	3.7328
H21	3.3830	2.1846	3.6176	2.2072	3.9189	2.8516	3.4791	1.0970	4.2799	2.4596	3.9433	4.6122	2.8356	2.3546	4.9545	4.1400	3.7835	2.5745	3.7835	4.3223		1.7730
H22	3.1676	2.1752	3.9630	2.2078	3.0560	3.4744	2.6841	1.0978	4.0412	2.5658	4.6122	4.7620	2.3546	3.0139	4.1400	2.9027	4.3223	3.7328	2.5745	3.7328	1.7730

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	109.122	C1	C3	H11	109.917
C1	C3	H12	109.142	C1	C4	C8	109.122
C1	C4	H13	109.917	C1	C4	H14	109.142
C1	C5	C7	109.122	C1	C5	H15	109.917
C1	C5	H17	68.852	C2	C6	C3	109.122
C2	C6	H17	109.917	C2	C6	H18	109.142
C2	C7	C5	109.122	C2	C7	H19	109.917
C2	C7	H20	109.142	C2	C8	C4	109.122
C2	C8	H21	109.917	C2	C8	H22	109.142
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	107.767	H13	C4	H14	107.767
H15	C5	H16	107.767	H17	C6	H18	107.767
H19	C7	H20	107.767	H21	C8	H22	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-310.130114
Energy at 298.15K	-310.147545
HF Energy	-309.390278
Nuclear repulsion energy	409.957071

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2951	0.00
2	A₁	3100	2939	0.00
3	A₁	3077	2917	0.00
4	A₁	1606	1522	0.00
5	A₁	1393	1320	0.00
6	A₁	1322	1253	0.00
7	A₁	1037	983	0.00
8	A₁	964	914	0.00
9	A₁	791	750	0.00
10	A₁	636	603	0.00
11	A₁	98	93	0.00
12	A₂	3130	2967	8.57
13	A₂	3096	2935	102.74
14	A₂	3068	2908	24.21
15	A₂	1581	1499	2.75
16	A₂	1425	1351	0.19
17	A₂	1203	1140	0.01
18	A₂	1022	969	1.29
19	A₂	808	766	0.02
20	A₂	787	746	1.35
21	E	3137	2974	62.83
21	E	3137	2974	62.83
22	E	3112	2950	9.24
22	E	3112	2950	9.24
23	E	3081	2920	54.43
23	E	3081	2920	54.43
24	E	3071	2911	2.53
24	E	3071	2911	2.53
25	E	1586	1503	8.42
25	E	1586	1503	8.42
26	E	1574	1492	0.06
26	E	1574	1492	0.06
27	E	1442	1367	0.17
27	E	1442	1367	0.17
28	E	1410	1337	0.01
28	E	1410	1337	0.01
29	E	1383	1311	0.13
29	E	1383	1311	0.13
30	E	1336	1266	3.02
30	E	1336	1266	3.02
31	E	1309	1241	0.74
31	E	1309	1241	0.74
32	E	1216	1153	0.13
32	E	1216	1153	0.13
33	E	1152	1092	0.50
33	E	1152	1092	0.50
34	E	1068	1012	0.02
34	E	1068	1012	0.02
35	E	984	933	0.08
35	E	984	933	0.08
36	E	876	830	2.18
36	E	876	830	2.18
37	E	846	802	0.49
37	E	846	802	0.49
38	E	508	481	0.07
38	E	508	481	0.07
39	E	378	358	0.00
39	E	378	358	0.00
40	E	265	251	0.01
40	E	265	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46360.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 43950.0 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 MP2=FULL/3-21G*

A	B	C
0.08026	0.07762	0.07762

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

Geometric Data calculated at MP2=FULL/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	1.300	-0.628	0.772
C5	-1.194	-0.812	0.772
C6	0.106	1.440	-0.772
C7	-1.300	-0.628	-0.772
C8	1.194	-0.812	-0.772
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.737	2.039	1.181
H12	-1.046	1.939	1.208
H13	1.398	-1.658	1.181
H14	2.203	-0.064	1.208
H15	-2.135	-0.381	1.181
H16	-1.156	-1.876	1.208
H17	-0.737	2.039	-1.181
H18	1.046	1.939	-1.208
H19	-1.398	-1.658	-1.181
H20	-2.203	-0.064	-1.208
H21	2.135	-0.381	-1.181
H22	1.156	-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		2.5967	1.5372	1.5372	1.5372	2.5240	2.5240	2.5240	1.1100	3.7066	2.1716	2.2053	2.1716	2.2053	2.1716	2.2053	3.2937	3.3369	3.2937	3.3369	3.2937	3.3369
C2	2.5967		2.5240	2.5240	2.5240	1.5372	1.5372	1.5372	3.7066	1.1100	3.2937	3.3369	3.2937	3.3369	3.2937	3.3369	2.1716	2.2053	2.1716	2.2053	2.1716	2.2053
C3	1.5372	2.5240		2.5013	2.5013	1.5579	2.8436	3.0243	2.1827	3.4925	1.1124	1.1499	3.4681	2.7897	2.7568	3.5053	2.1376	2.3441	3.8831	3.2518	3.4860	4.0628
C4	1.5372	2.5240	2.5013		2.5013	2.8436	3.0243	1.5579	2.1827	3.4925	2.7568	3.5053	1.1124	1.1499	3.4681	2.7897	3.8831	3.2518	3.4860	4.0628	2.1376	2.3441
C5	1.5372	2.5240	2.5013	2.5013		3.0243	1.5579	2.8436	2.1827	3.4925	3.4681	2.7897	2.7568	3.5053	1.1124	1.1499	3.4860	4.0628	2.1376	2.3441	3.8831	3.2518
C6	2.5240	1.5372	1.5579	2.8436	3.0243		2.5013	2.5013	3.4925	2.1827	2.1376	2.3441	3.8831	3.2518	3.4860	4.0628	1.1124	1.1499	3.4681	2.7897	2.7568	3.5053
C7	2.5240	1.5372	2.8436	3.0243	1.5579	2.5013		2.5013	3.4925	2.1827	3.8831	3.2518	3.4860	4.0628	2.1376	2.3441	2.7568	3.5053	1.1124	1.1499	3.4681	2.7897
C8	2.5240	1.5372	3.0243	1.5579	2.8436	2.5013	2.5013		3.4925	2.1827	3.4860	4.0628	2.1376	2.3441	3.8831	3.2518	3.4681	2.7897	2.7568	3.5053	1.1124	1.1499
H9	1.1100	3.7066	2.1827	2.1827	2.1827	3.4925	3.4925	3.4925		4.8166	2.4917	2.5093	2.4917	2.5093	2.4917	2.5093	4.1934	4.2344	4.1934	4.2344	4.1934	4.2344
H10	3.7066	1.1100	3.4925	3.4925	3.4925	2.1827	2.1827	2.1827	4.8166		4.1934	4.2344	4.1934	4.2344	4.1934	4.2344	2.4917	2.5093	2.4917	2.5093	2.4917	2.5093
H11	2.1716	3.2937	1.1124	2.7568	3.4681	2.1376	3.8831	3.4860	2.4917	4.1934		1.7860	3.7557	2.5634	3.7557	4.3488	2.7841	2.4105	4.8789	4.3323	3.6594	4.6051
H12	2.2053	3.3369	1.1499	3.5053	2.7897	2.3441	3.2518	4.0628	2.5093	4.2344	1.7860		4.3488	3.8165	2.5634	3.8165	2.4105	3.1954	4.3323	3.3442	4.6051	5.0237
H13	2.1716	3.2937	3.4681	1.1124	2.7568	3.8831	3.4860	2.1376	2.4917	4.1934	3.7557	4.3488		1.7860	3.7557	2.5634	4.8789	4.3323	3.6594	4.6051	2.7841	2.4105
H14	2.2053	3.3369	2.7897	1.1499	3.5053	3.2518	4.0628	2.3441	2.5093	4.2344	2.5634	3.8165	1.7860		4.3488	3.8165	4.3323	3.3442	4.6051	5.0237	2.4105	3.1954
H15	2.1716	3.2937	2.7568	3.4681	1.1124	3.4860	2.1376	3.8831	2.4917	4.1934	3.7557	2.5634	3.7557	4.3488		1.7860	3.6594	4.6051	2.7841	2.4105	4.8789	4.3323
H16	2.2053	3.3369	3.5053	2.7897	1.1499	4.0628	2.3441	3.2518	2.5093	4.2344	4.3488	3.8165	2.5634	3.8165	1.7860		4.6051	5.0237	2.4105	3.1954	4.3323	3.3442
H17	3.2937	2.1716	2.1376	3.8831	3.4860	1.1124	2.7568	3.4681	4.1934	2.4917	2.7841	2.4105	4.8789	4.3323	3.6594	4.6051		1.7860	3.7557	2.5634	3.7557	4.3488
H18	3.3369	2.2053	2.3441	3.2518	4.0628	1.1499	3.5053	2.7897	4.2344	2.5093	2.4105	3.1954	4.3323	3.3442	4.6051	5.0237	1.7860		4.3488	3.8165	2.5634	3.8165
H19	3.2937	2.1716	3.8831	3.4860	2.1376	3.4681	1.1124	2.7568	4.1934	2.4917	4.8789	4.3323	3.6594	4.6051	2.7841	2.4105	3.7557	4.3488		1.7860	3.7557	2.5634
H20	3.3369	2.2053	3.2518	4.0628	2.3441	2.7897	1.1499	3.5053	4.2344	2.5093	4.3323	3.3442	4.6051	5.0237	2.4105	3.1954	2.5634	3.8165	1.7860		4.3488	3.8165
H21	3.2937	2.1716	3.4860	2.1376	3.8831	2.7568	3.4681	1.1124	4.1934	2.4917	3.6594	4.6051	2.7841	2.4105	4.8789	4.3323	3.7557	2.5634	3.7557	4.3488		1.7860
H22	3.3369	2.2053	4.0628	2.3441	3.2518	3.5053	2.7897	1.1499	4.2344	2.5093	4.6051	5.0237	2.4105	3.1954	4.3323	3.3442	4.3488	3.8165	2.5634	3.8165	1.7860

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	109.267	C1	C3	H11	109.034
C1	C3	H12	109.466	C1	C4	C8	109.267
C1	C4	H13	109.035	C1	C4	H14	109.465
C1	C5	C7	109.267	C1	C5	H15	109.034
C1	C5	H17	69.994	C2	C6	C3	109.267
C2	C6	H17	109.034	C2	C6	H18	109.466
C2	C7	C5	109.267	C2	C7	H19	109.035
C2	C7	H20	109.465	C2	C8	C4	109.267
C2	C8	H21	109.034	C2	C8	H22	109.466
C3	C1	C4	108.901	C3	C1	C5	108.901
C3	C1	H9	110.036	C3	C6	H17	105.132
C3	C6	H18	119.146	C4	C1	C5	108.901
C4	C1	H9	110.036	C4	C8	H21	105.132
C4	C8	H22	119.146	C5	C1	H9	110.036
C5	C7	H19	105.132	C5	C7	H20	119.146
C6	C2	C7	108.901	C6	C2	C8	108.901
C6	C2	H10	110.036	C6	C3	H11	105.132
C6	C3	H12	119.146	C7	C2	C8	108.901
C7	C2	H10	110.036	C7	C5	H15	105.132
C7	C5	H16	119.146	C8	C2	H10	110.036
C8	C4	H13	105.132	C8	C4	H14	119.146
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=FULL/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=FULL/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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