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 MP2/6-31G

	hartrees
Energy at 0K	-311.700229
Energy at 298.15K	-311.717671
HF Energy	-310.971097
Nuclear repulsion energy	408.952955

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2950	0.00
2	A₁	3069	2936	0.00
3	A₁	3044	2913	0.00
4	A₁	1588	1520	0.00
5	A₁	1393	1333	0.00
6	A₁	1302	1246	0.00
7	A₁	1054	1008	0.00
8	A₁	962	920	0.00
9	A₁	804	769	0.00
10	A₁	648	620	0.00
11	A₁	103	99	0.00
12	A₂	3099	2965	12.41
13	A₂	3063	2931	149.49
14	A₂	3035	2903	27.72
15	A₂	1566	1498	1.85
16	A₂	1419	1358	0.19
17	A₂	1166	1116	0.03
18	A₂	1020	976	0.94
19	A₂	811	776	0.06
20	A₂	794	760	0.71
21	E	3107	2972	89.64
21	E	3107	2972	89.64
22	E	3082	2949	13.17
22	E	3082	2949	13.17
23	E	3049	2917	72.73
23	E	3049	2917	72.73
24	E	3038	2907	3.94
24	E	3038	2907	3.94
25	E	1568	1500	7.58
25	E	1568	1500	7.58
26	E	1557	1489	0.02
26	E	1557	1489	0.02
27	E	1435	1373	0.00
27	E	1435	1373	0.00
28	E	1400	1339	0.00
28	E	1400	1339	0.00
29	E	1371	1312	0.14
29	E	1371	1312	0.14
30	E	1325	1268	2.03
30	E	1325	1268	2.03
31	E	1295	1239	0.97
31	E	1295	1239	0.97
32	E	1204	1152	0.12
32	E	1204	1152	0.12
33	E	1152	1102	0.33
33	E	1152	1102	0.33
34	E	1081	1034	0.00
34	E	1081	1034	0.00
35	E	989	946	0.05
35	E	989	946	0.05
36	E	890	852	1.65
36	E	890	852	1.65
37	E	852	815	0.48
37	E	852	815	0.48
38	E	499	478	0.05
38	E	499	478	0.05
39	E	379	363	0.03
39	E	379	363	0.03
40	E	263	252	0.01
40	E	263	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46046.4 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 44057.2 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 MP2/6-31G

A	B	C
0.07978	0.07728	0.07728

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

Geometric Data calculated at MP2/6-31G

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	-0.108	1.458	0.777
C4	1.317	-0.635	0.777
C5	-1.209	-0.823	0.777
C6	0.108	1.458	-0.777
C7	-1.317	-0.635	-0.777
C8	1.209	-0.823	-0.777
H9	0.000	0.000	2.410
H10	0.000	0.000	-2.410
H11	0.636	2.099	1.275
H12	-1.101	1.864	1.031
H13	1.499	-1.600	1.275
H14	2.165	0.022	1.031
H15	-2.136	-0.498	1.275
H16	-1.063	-1.885	1.031
H17	-0.636	2.099	-1.275
H18	1.101	1.864	-1.031
H19	-1.499	-1.600	-1.275
H20	-2.165	0.022	-1.031
H21	2.136	-0.498	-1.275
H22	1.063	-1.885	-1.031

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		2.6157	1.5553	1.5553	1.5553	2.5464	2.5464	2.5464	1.1017	3.7174	2.1932	2.1822	2.1932	2.1822	2.1932	2.1822	3.3885	3.1872	3.3885	3.1872	3.3885	3.1872
C2	2.6157		2.5464	2.5464	2.5464	1.5553	1.5553	1.5553	3.7174	1.1017	3.3885	3.1872	3.3885	3.1872	3.3885	3.1872	2.1932	2.1822	2.1932	2.1822	2.1932	2.1822
C3	1.5553	2.5464		2.5321	2.5321	1.5690	2.8735	3.0577	2.1914	3.5059	1.1015	1.1024	3.4908	2.7004	2.8609	3.4864	2.2140	2.2131	3.9371	3.0921	3.6156	3.9776
C4	1.5553	2.5464	2.5321		2.5321	2.8735	3.0577	1.5690	2.1914	3.5059	2.8609	3.4864	1.1015	1.1024	3.4908	2.7004	3.9371	3.0921	3.6156	3.9776	2.2140	2.2131
C5	1.5553	2.5464	2.5321	2.5321		3.0577	1.5690	2.8735	2.1914	3.5059	3.4908	2.7004	2.8609	3.4864	1.1015	1.1024	3.6156	3.9776	2.2140	2.2131	3.9371	3.0921
C6	2.5464	1.5553	1.5690	2.8735	3.0577		2.5321	2.5321	3.5059	2.1914	2.2140	2.2131	3.9371	3.0921	3.6156	3.9776	1.1015	1.1024	3.4908	2.7004	2.8609	3.4864
C7	2.5464	1.5553	2.8735	3.0577	1.5690	2.5321		2.5321	3.5059	2.1914	3.9371	3.0921	3.6156	3.9776	2.2140	2.2131	2.8609	3.4864	1.1015	1.1024	3.4908	2.7004
C8	2.5464	1.5553	3.0577	1.5690	2.8735	2.5321	2.5321		3.5059	2.1914	3.6156	3.9776	2.2140	2.2131	3.9371	3.0921	3.4908	2.7004	2.8609	3.4864	1.1015	1.1024
H9	1.1017	3.7174	2.1914	2.1914	2.1914	3.5059	3.5059	3.5059		4.8191	2.4688	2.5661	2.4688	2.5661	2.4688	2.5661	4.2881	4.0652	4.2881	4.0652	4.2881	4.0652
H10	3.7174	1.1017	3.5059	3.5059	3.5059	2.1914	2.1914	2.1914	4.8191		4.2881	4.0652	4.2881	4.0652	4.2881	4.0652	2.4688	2.5661	2.4688	2.5661	2.4688	2.5661
H11	2.1932	3.3885	1.1015	2.8609	3.4908	2.2140	3.9371	3.6156	2.4688	4.2881		1.7703	3.7982	2.5898	3.7982	4.3383	2.8508	2.3649	4.9749	4.1809	3.9365	4.6234
H12	2.1822	3.1872	1.1024	3.4864	2.7004	2.2131	3.0921	3.9776	2.5661	4.0652	1.7703		4.3383	3.7492	2.5898	3.7492	2.3649	3.0176	4.1809	2.9628	4.6234	4.7954
H13	2.1932	3.3885	3.4908	1.1015	2.8609	3.9371	3.6156	2.2140	2.4688	4.2881	3.7982	4.3383		1.7703	3.7982	2.5898	4.9749	4.1809	3.9365	4.6234	2.8508	2.3649
H14	2.1822	3.1872	2.7004	1.1024	3.4864	3.0921	3.9776	2.2131	2.5661	4.0652	2.5898	3.7492	1.7703		4.3383	3.7492	4.1809	2.9628	4.6234	4.7954	2.3649	3.0176
H15	2.1932	3.3885	2.8609	3.4908	1.1015	3.6156	2.2140	3.9371	2.4688	4.2881	3.7982	2.5898	3.7982	4.3383		1.7703	3.9365	4.6234	2.8508	2.3649	4.9749	4.1809
H16	2.1822	3.1872	3.4864	2.7004	1.1024	3.9776	2.2131	3.0921	2.5661	4.0652	4.3383	3.7492	2.5898	3.7492	1.7703		4.6234	4.7954	2.3649	3.0176	4.1809	2.9628
H17	3.3885	2.1932	2.2140	3.9371	3.6156	1.1015	2.8609	3.4908	4.2881	2.4688	2.8508	2.3649	4.9749	4.1809	3.9365	4.6234		1.7703	3.7982	2.5898	3.7982	4.3383
H18	3.1872	2.1822	2.2131	3.0921	3.9776	1.1024	3.4864	2.7004	4.0652	2.5661	2.3649	3.0176	4.1809	2.9628	4.6234	4.7954	1.7703		4.3383	3.7492	2.5898	3.7492
H19	3.3885	2.1932	3.9371	3.6156	2.2140	3.4908	1.1015	2.8609	4.2881	2.4688	4.9749	4.1809	3.9365	4.6234	2.8508	2.3649	3.7982	4.3383		1.7703	3.7982	2.5898
H20	3.1872	2.1822	3.0921	3.9776	2.2131	2.7004	1.1024	3.4864	4.0652	2.5661	4.1809	2.9628	4.6234	4.7954	2.3649	3.0176	2.5898	3.7492	1.7703		4.3383	3.7492
H21	3.3885	2.1932	3.6156	2.2140	3.9371	2.8609	3.4908	1.1015	4.2881	2.4688	3.9365	4.6234	2.8508	2.3649	4.9749	4.1809	3.7982	2.5898	3.7982	4.3383		1.7703
H22	3.1872	2.1822	3.9776	2.2131	3.0921	3.4864	2.7004	1.1024	4.0652	2.5661	4.6234	4.7954	2.3649	3.0176	4.1809	2.9628	4.3383	3.7492	2.5898	3.7492	1.7703

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	109.175	C1	C3	H11	110.102
C1	C3	H12	109.197	C1	C4	C8	109.175
C1	C4	H13	110.102	C1	C4	H14	109.197
C1	C5	C7	109.175	C1	C5	H15	110.102
C1	C5	H17	69.114	C2	C6	C3	109.175
C2	C6	H17	110.102	C2	C6	H18	109.197
C2	C7	C5	109.175	C2	C7	H19	110.102
C2	C7	H20	109.197	C2	C8	C4	109.175
C2	C8	H21	110.102	C2	C8	H22	109.197
C3	C1	C4	108.981	C3	C1	C5	108.981
C3	C1	H9	109.957	C3	C6	H17	110.788
C3	C6	H18	110.658	C4	C1	C5	108.981
C4	C1	H9	109.957	C4	C8	H21	110.788
C4	C8	H22	110.658	C5	C1	H9	109.957
C5	C7	H19	110.788	C5	C7	H20	110.658
C6	C2	C7	108.981	C6	C2	C8	108.981
C6	C2	H10	109.957	C6	C3	H11	110.788
C6	C3	H12	110.658	C7	C2	C8	108.981
C7	C2	H10	109.957	C7	C5	H15	110.788
C7	C5	H16	110.658	C8	C2	H10	109.957
C8	C4	H13	110.788	C8	C4	H14	110.658
H11	C3	H12	106.888	H13	C4	H14	106.888
H15	C5	H16	106.888	H17	C6	H18	106.888
H19	C7	H20	106.888	H21	C8	H22	106.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-311.700229
Energy at 298.15K	-311.717673
HF Energy	-310.971095
Nuclear repulsion energy	408.965029

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2950	0.00
2	A₁	3069	2936	0.00
3	A₁	3044	2913	0.00
4	A₁	1588	1520	0.00
5	A₁	1393	1333	0.00
6	A₁	1302	1246	0.00
7	A₁	1054	1008	0.00
8	A₁	962	920	0.00
9	A₁	804	769	0.00
10	A₁	648	620	0.00
11	A₁	104	100	0.00
12	A₂	3099	2965	12.66
13	A₂	3063	2931	148.46
14	A₂	3035	2904	28.44
15	A₂	1566	1498	1.85
16	A₂	1419	1358	0.19
17	A₂	1166	1116	0.03
18	A₂	1020	976	0.94
19	A₂	811	776	0.06
20	A₂	794	760	0.71
21	E	3107	2972	89.57
21	E	3107	2972	89.57
22	E	3082	2949	13.34
22	E	3082	2949	13.34
23	E	3049	2917	72.61
23	E	3049	2917	72.61
24	E	3038	2907	3.98
24	E	3038	2907	3.98
25	E	1568	1500	7.59
25	E	1568	1500	7.59
26	E	1557	1489	0.02
26	E	1557	1489	0.02
27	E	1435	1373	0.00
27	E	1435	1373	0.00
28	E	1400	1339	0.00
28	E	1400	1339	0.00
29	E	1371	1312	0.14
29	E	1371	1312	0.14
30	E	1325	1268	2.02
30	E	1325	1268	2.02
31	E	1295	1239	0.97
31	E	1295	1239	0.97
32	E	1204	1152	0.13
32	E	1204	1152	0.13
33	E	1152	1102	0.34
33	E	1152	1102	0.34
34	E	1081	1034	0.00
34	E	1081	1034	0.00
35	E	989	946	0.05
35	E	989	946	0.05
36	E	890	852	1.64
36	E	890	852	1.64
37	E	852	815	0.48
37	E	852	815	0.48
38	E	499	478	0.05
38	E	499	478	0.05
39	E	379	363	0.03
39	E	379	363	0.03
40	E	263	252	0.01
40	E	263	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46047.3 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 44058.0 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 MP2/6-31G

A	B	C
0.07979	0.07729	0.07729

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

Geometric Data calculated at MP2/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.105	1.443	0.772
C4	1.302	-0.631	0.772
C5	-1.198	-0.813	0.772
C6	0.105	1.443	-0.772
C7	-1.302	-0.631	-0.772
C8	1.198	-0.813	-0.772
H9	0.000	0.000	2.411
H10	0.000	0.000	-2.411
H11	0.739	2.046	1.182
H12	-1.045	1.944	1.209
H13	1.402	-1.662	1.182
H14	2.206	-0.067	1.209
H15	-2.141	-0.383	1.182
H16	-1.161	-1.877	1.209
H17	-0.739	2.046	-1.182
H18	1.045	1.944	-1.209
H19	-1.402	-1.662	-1.182
H20	-2.206	-0.067	-1.209
H21	2.141	-0.383	-1.182
H22	1.161	-1.877	-1.209

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		2.5980	1.5402	1.5402	1.5402	2.5267	2.5267	2.5267	1.1120	3.7100	2.1781	2.2088	2.1781	2.2088	2.1781	2.2088	3.2994	3.3409	3.2994	3.3409	3.2994	3.3409
C2	2.5980		2.5267	2.5267	2.5267	1.5402	1.5402	1.5402	3.7100	1.1120	3.2994	3.3409	3.2994	3.3409	3.2994	3.3409	2.1781	2.2088	2.1781	2.2088	2.1781	2.2088
C3	1.5402	2.5267		2.5067	2.5067	1.5584	2.8499	3.0283	2.1864	3.4967	1.1145	1.1510	3.4766	2.7953	2.7659	3.5115	2.1408	2.3447	3.8922	3.2593	3.4927	4.0684
C4	1.5402	2.5267	2.5067		2.5067	2.8499	3.0283	1.5584	2.1864	3.4967	2.7659	3.5115	1.1145	1.1510	3.4766	2.7953	3.8922	3.2593	3.4927	4.0684	2.1408	2.3447
C5	1.5402	2.5267	2.5067	2.5067		3.0283	1.5584	2.8499	2.1864	3.4967	3.4766	2.7953	2.7659	3.5115	1.1145	1.1510	3.4927	4.0684	2.1408	2.3447	3.8922	3.2593
C6	2.5267	1.5402	1.5584	2.8499	3.0283		2.5067	2.5067	3.4967	2.1864	2.1408	2.3447	3.8922	3.2593	3.4927	4.0684	1.1145	1.1510	3.4766	2.7953	2.7659	3.5115
C7	2.5267	1.5402	2.8499	3.0283	1.5584	2.5067		2.5067	3.4967	2.1864	3.8922	3.2593	3.4927	4.0684	2.1408	2.3447	2.7659	3.5115	1.1145	1.1510	3.4766	2.7953
C8	2.5267	1.5402	3.0283	1.5584	2.8499	2.5067	2.5067		3.4967	2.1864	3.4927	4.0684	2.1408	2.3447	3.8922	3.2593	3.4766	2.7953	2.7659	3.5115	1.1145	1.1510
H9	1.1120	3.7100	2.1864	2.1864	2.1864	3.4967	3.4967	3.4967		4.8220	2.4982	2.5129	2.4982	2.5129	2.4982	2.5129	4.2001	4.2399	4.2001	4.2399	4.2001	4.2399
H10	3.7100	1.1120	3.4967	3.4967	3.4967	2.1864	2.1864	2.1864	4.8220		4.2001	4.2399	4.2001	4.2399	4.2001	4.2399	2.4982	2.5129	2.4982	2.5129	2.4982	2.5129
H11	2.1781	3.2994	1.1145	2.7659	3.4766	2.1408	3.8922	3.4927	2.4982	4.2001		1.7862	3.7671	2.5728	3.7671	4.3584	2.7877	2.4129	4.8911	4.3421	3.6681	4.6132
H12	2.2088	3.3409	1.1510	3.5115	2.7953	2.3447	3.2593	4.0684	2.5129	4.2399	1.7862		4.3584	3.8225	2.5728	3.8225	2.4129	3.1958	4.3421	3.3532	4.6132	5.0312
H13	2.1781	3.2994	3.4766	1.1145	2.7659	3.8922	3.4927	2.1408	2.4982	4.2001	3.7671	4.3584		1.7862	3.7671	2.5728	4.8911	4.3421	3.6681	4.6132	2.7877	2.4129
H14	2.2088	3.3409	2.7953	1.1510	3.5115	3.2593	4.0684	2.3447	2.5129	4.2399	2.5728	3.8225	1.7862		4.3584	3.8225	4.3421	3.3532	4.6132	5.0312	2.4129	3.1958
H15	2.1781	3.2994	2.7659	3.4766	1.1145	3.4927	2.1408	3.8922	2.4982	4.2001	3.7671	2.5728	3.7671	4.3584		1.7862	3.6681	4.6132	2.7877	2.4129	4.8911	4.3421
H16	2.2088	3.3409	3.5115	2.7953	1.1510	4.0684	2.3447	3.2593	2.5129	4.2399	4.3584	3.8225	2.5728	3.8225	1.7862		4.6132	5.0312	2.4129	3.1958	4.3421	3.3532
H17	3.2994	2.1781	2.1408	3.8922	3.4927	1.1145	2.7659	3.4766	4.2001	2.4982	2.7877	2.4129	4.8911	4.3421	3.6681	4.6132		1.7862	3.7671	2.5728	3.7671	4.3584
H18	3.3409	2.2088	2.3447	3.2593	4.0684	1.1510	3.5115	2.7953	4.2399	2.5129	2.4129	3.1958	4.3421	3.3532	4.6132	5.0312	1.7862		4.3584	3.8225	2.5728	3.8225
H19	3.2994	2.1781	3.8922	3.4927	2.1408	3.4766	1.1145	2.7659	4.2001	2.4982	4.8911	4.3421	3.6681	4.6132	2.7877	2.4129	3.7671	4.3584		1.7862	3.7671	2.5728
H20	3.3409	2.2088	3.2593	4.0684	2.3447	2.7953	1.1510	3.5115	4.2399	2.5129	4.3421	3.3532	4.6132	5.0312	2.4129	3.1958	2.5728	3.8225	1.7862		4.3584	3.8225
H21	3.2994	2.1781	3.4927	2.1408	3.8922	2.7659	3.4766	1.1145	4.2001	2.4982	3.6681	4.6132	2.7877	2.4129	4.8911	4.3421	3.7671	2.5728	3.7671	4.3584		1.7862
H22	3.3409	2.2088	4.0684	2.3447	3.2593	3.5115	2.7953	1.1510	4.2399	2.5129	4.6132	5.0312	2.4129	3.1958	4.3421	3.3532	4.3584	3.8225	2.5728	3.8225	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	109.258	C1	C3	H11	109.213
C1	C3	H12	109.471	C1	C4	C8	109.258
C1	C4	H13	109.213	C1	C4	H14	109.471
C1	C5	C7	109.258	C1	C5	H15	109.213
C1	C5	H17	69.970	C2	C6	C3	109.258
C2	C6	H17	109.213	C2	C6	H18	109.471
C2	C7	C5	109.258	C2	C7	H19	109.213
C2	C7	H20	109.471	C2	C8	C4	109.258
C2	C8	H21	109.213	C2	C8	H22	109.471
C3	C1	C4	108.933	C3	C1	C5	108.933
C3	C1	H9	110.004	C3	C6	H17	105.226
C3	C6	H18	119.089	C4	C1	C5	108.933
C4	C1	H9	110.004	C4	C8	H21	105.226
C4	C8	H22	119.089	C5	C1	H9	110.004
C5	C7	H19	105.226	C5	C7	H20	119.089
C6	C2	C7	108.933	C6	C2	C8	108.933
C6	C2	H10	110.004	C6	C3	H11	105.226
C6	C3	H12	119.089	C7	C2	C8	108.933
C7	C2	H10	110.004	C7	C5	H15	105.226
C7	C5	H16	119.089	C8	C2	H10	110.004
C8	C4	H13	105.226	C8	C4	H14	119.089
H11	C3	H12	104.072	H13	C4	H14	104.072
H15	C5	H16	104.072	H17	C6	H18	104.072
H19	C7	H20	104.072	H21	C8	H22	104.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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