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/STO-3G

	hartrees
Energy at 0K	-307.903801
Energy at 298.15K	-307.920937
HF Energy	-307.480205
Nuclear repulsion energy	405.807164

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3121	0.00
2	A₁	3439	3057	0.00
3	A₁	3403	3025	0.00
4	A₁	1738	1545	0.00
5	A₁	1549	1377	0.00
6	A₁	1418	1261	0.00
7	A₁	1164	1034	0.00
8	A₁	1048	932	0.00
9	A₁	865	769	0.00
10	A₁	683	607	0.00
11	A₁	39	35	0.00
12	A₂	3517	3126	0.00
13	A₂	3436	3055	18.43
14	A₂	3398	3020	13.07
15	A₂	1722	1531	0.45
16	A₂	1560	1387	9.82
17	A₂	1275	1133	0.00
18	A₂	1058	941	0.12
19	A₂	888	789	0.29
20	A₂	871	775	0.00
21	E	3520	3129	12.93
21	E	3520	3129	12.93
22	E	3513	3122	0.00
22	E	3513	3122	0.00
23	E	3404	3026	12.96
23	E	3404	3026	12.96
24	E	3399	3021	0.00
24	E	3399	3021	0.00
25	E	1731	1538	0.02
25	E	1731	1538	0.02
26	E	1717	1526	0.00
26	E	1717	1526	0.00
27	E	1559	1386	11.07
27	E	1559	1386	11.07
28	E	1544	1373	0.00
28	E	1544	1373	0.00
29	E	1499	1332	0.00
29	E	1499	1332	0.00
30	E	1482	1317	1.33
30	E	1482	1317	1.33
31	E	1408	1252	0.00
31	E	1408	1252	0.00
32	E	1289	1146	0.44
32	E	1289	1146	0.44
33	E	1238	1100	0.00
33	E	1238	1100	0.00
34	E	1222	1086	0.00
34	E	1222	1086	0.00
35	E	1082	962	0.00
35	E	1082	962	0.00
36	E	990	880	0.48
36	E	990	880	0.48
37	E	907	806	1.29
37	E	907	806	1.29
38	E	552	491	0.00
38	E	552	491	0.00
39	E	386	343	0.00
39	E	386	343	0.00
40	E	277	246	0.00
40	E	277	246	0.00

Unscaled Zero Point Vibrational Energy (zpe) 51007.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 45340.2 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=FULL/STO-3G

A	B	C
0.07849	0.07586	0.07586

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.317
C2	0.000	0.000	-1.317
C3	-0.001	1.475	0.788
C4	1.277	-0.737	0.788
C5	-1.277	-0.738	0.788
C6	0.001	1.475	-0.788
C7	-1.277	-0.737	-0.788
C8	1.277	-0.738	-0.788
H9	0.000	0.000	2.425
H10	0.000	0.000	-2.425
H11	0.889	2.006	1.174
H12	-0.892	2.004	1.173
H13	1.293	-1.773	1.174
H14	2.182	-0.230	1.173
H15	-2.182	-0.233	1.174
H16	-1.290	-1.775	1.173
H17	-0.889	2.006	-1.174
H18	0.892	2.004	-1.173
H19	-1.293	-1.773	-1.174
H20	-2.182	-0.230	-1.173
H21	2.182	-0.233	-1.174
H22	1.290	-1.775	-1.173

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		2.6338	1.5667	1.5667	1.5667	2.5699	2.5699	2.5699	1.1084	3.7423	2.1987	2.1986	2.1987	2.1986	2.1987	2.1986	3.3196	3.3183	3.3196	3.3183	3.3196	3.3183
C2	2.6338		2.5699	2.5699	2.5699	1.5667	1.5667	1.5667	3.7423	1.1084	3.3196	3.3183	3.3196	3.3183	3.3196	3.3183	2.1987	2.1986	2.1987	2.1986	2.1987	2.1986
C3	1.5667	2.5699		2.5542	2.5542	1.5756	3.0005	3.0016	2.2036	3.5354	1.1060	1.1060	3.5169	2.7958	2.7967	3.5168	2.2184	2.2184	4.0081	3.3920	3.3953	4.0084
C4	1.5667	2.5699	2.5542		2.5542	3.0005	3.0016	1.5756	2.2036	3.5354	2.7967	3.5168	1.1060	1.1060	3.5169	2.7958	4.0081	3.3920	3.3953	4.0084	2.2184	2.2184
C5	1.5667	2.5699	2.5542	2.5542		3.0016	1.5756	3.0005	2.2036	3.5354	3.5169	2.7958	2.7967	3.5168	1.1060	1.1060	3.3953	4.0084	2.2184	2.2184	4.0081	3.3920
C6	2.5699	1.5667	1.5756	3.0005	3.0016		2.5542	2.5542	3.5354	2.2036	2.2184	2.2184	4.0081	3.3920	3.3953	4.0084	1.1060	1.1060	3.5169	2.7958	2.7967	3.5168
C7	2.5699	1.5667	3.0005	3.0016	1.5756	2.5542		2.5542	3.5354	2.2036	4.0081	3.3920	3.3953	4.0084	2.2184	2.2184	2.7967	3.5168	1.1060	1.1060	3.5169	2.7958
C8	2.5699	1.5667	3.0016	1.5756	3.0005	2.5542	2.5542		3.5354	2.2036	3.3953	4.0084	2.2184	2.2184	4.0081	3.3920	3.5169	2.7958	2.7967	3.5168	1.1060	1.1060
H9	1.1084	3.7423	2.2036	2.2036	2.2036	3.5354	3.5354	3.5354		4.8507	2.5257	2.5263	2.5257	2.5263	2.5257	2.5263	4.2155	4.2142	4.2155	4.2142	4.2155	4.2142
H10	3.7423	1.1084	3.5354	3.5354	3.5354	2.2036	2.2036	2.2036	4.8507		4.2155	4.2142	4.2155	4.2142	4.2155	4.2142	2.5257	2.5263	2.5257	2.5263	2.5257	2.5263
H11	2.1987	3.3196	1.1060	2.7967	3.5169	2.2184	4.0081	3.3953	2.5257	4.2155		1.7811	3.8002	2.5824	3.8002	4.3635	2.9457	2.3470	4.9552	4.4650	3.4926	4.4678
H12	2.1986	3.3183	1.1060	3.5168	2.7958	2.2184	3.3920	4.0084	2.5263	4.2142	1.7811		4.3635	3.7999	2.5824	3.7999	2.3470	2.9468	4.4650	3.4865	4.4678	4.9540
H13	2.1987	3.3196	3.5169	1.1060	2.7967	4.0081	3.3953	2.2184	2.5257	4.2155	3.8002	4.3635		1.7811	3.8002	2.5824	4.9552	4.4650	3.4926	4.4678	2.9457	2.3470
H14	2.1986	3.3183	2.7958	1.1060	3.5168	3.3920	4.0084	2.2184	2.5263	4.2142	2.5824	3.7999	1.7811		4.3635	3.7999	4.4650	3.4865	4.4678	4.9540	2.3470	2.9468
H15	2.1987	3.3196	2.7967	3.5169	1.1060	3.3953	2.2184	4.0081	2.5257	4.2155	3.8002	2.5824	3.8002	4.3635		1.7811	3.4926	4.4678	2.9457	2.3470	4.9552	4.4650
H16	2.1986	3.3183	3.5168	2.7958	1.1060	4.0084	2.2184	3.3920	2.5263	4.2142	4.3635	3.7999	2.5824	3.7999	1.7811		4.4678	4.9540	2.3470	2.9468	4.4650	3.4865
H17	3.3196	2.1987	2.2184	4.0081	3.3953	1.1060	2.7967	3.5169	4.2155	2.5257	2.9457	2.3470	4.9552	4.4650	3.4926	4.4678		1.7811	3.8002	2.5824	3.8002	4.3635
H18	3.3183	2.1986	2.2184	3.3920	4.0084	1.1060	3.5168	2.7958	4.2142	2.5263	2.3470	2.9468	4.4650	3.4865	4.4678	4.9540	1.7811		4.3635	3.7999	2.5824	3.7999
H19	3.3196	2.1987	4.0081	3.3953	2.2184	3.5169	1.1060	2.7967	4.2155	2.5257	4.9552	4.4650	3.4926	4.4678	2.9457	2.3470	3.8002	4.3635		1.7811	3.8002	2.5824
H20	3.3183	2.1986	3.3920	4.0084	2.2184	2.7958	1.1060	3.5168	4.2142	2.5263	4.4650	3.4865	4.4678	4.9540	2.3470	2.9468	2.5824	3.7999	1.7811		4.3635	3.7999
H21	3.3196	2.1987	3.3953	2.2184	4.0081	2.7967	3.5169	1.1060	4.2155	2.5257	3.4926	4.4678	2.9457	2.3470	4.9552	4.4650	3.8002	2.5824	3.8002	4.3635		1.7811
H22	3.3183	2.1986	4.0084	2.2184	3.3920	3.5168	2.7958	1.1060	4.2142	2.5263	4.4678	4.9540	2.3470	2.9468	4.4650	3.4865	4.3635	3.7999	2.5824	3.7999	1.7811

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	109.738	C1	C3	H11	109.494
C1	C3	H12	109.490	C1	C4	C8	109.738
C1	C4	H13	109.494	C1	C4	H14	109.490
C1	C5	C7	109.738	C1	C5	H15	109.494
C1	C5	H17	73.829	C2	C6	C3	109.738
C2	C6	H17	109.494	C2	C6	H18	109.490
C2	C7	C5	109.738	C2	C7	H19	109.494
C2	C7	H20	109.490	C2	C8	C4	109.738
C2	C8	H21	109.494	C2	C8	H22	109.490
C3	C1	C4	109.203	C3	C1	C5	109.203
C3	C1	H9	109.738	C3	C6	H17	110.406
C3	C6	H18	110.410	C4	C1	C5	109.203
C4	C1	H9	109.738	C4	C8	H21	110.406
C4	C8	H22	110.410	C5	C1	H9	109.738
C5	C7	H19	110.406	C5	C7	H20	110.410
C6	C2	C7	109.203	C6	C2	C8	109.203
C6	C2	H10	109.738	C6	C3	H11	110.406
C6	C3	H12	110.410	C7	C2	C8	109.203
C7	C2	H10	109.738	C7	C5	H15	110.406
C7	C5	H16	110.410	C8	C2	H10	109.738
C8	C4	H13	110.406	C8	C4	H14	110.410
H11	C3	H12	107.262	H13	C4	H14	107.262
H15	C5	H16	107.262	H17	C6	H18	107.262
H19	C7	H20	107.262	H21	C8	H22	107.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-307.903802
Energy at 298.15K	-307.920938
HF Energy	-307.480195
Nuclear repulsion energy	405.803179

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3121	0.00
2	A₁	3439	3057	0.00
3	A₁	3403	3025	0.00
4	A₁	1738	1545	0.00
5	A₁	1549	1377	0.00
6	A₁	1418	1261	0.00
7	A₁	1164	1034	0.00
8	A₁	1048	932	0.00
9	A₁	865	769	0.00
10	A₁	683	607	0.00
11	A₁	40	36	0.00
12	A₂	3517	3126	0.00
13	A₂	3436	3055	18.43
14	A₂	3397	3020	13.07
15	A₂	1722	1531	0.45
16	A₂	1560	1387	9.83
17	A₂	1275	1133	0.00
18	A₂	1058	941	0.12
19	A₂	888	789	0.29
20	A₂	872	775	0.00
21	E	3520	3129	12.93
21	E	3520	3129	12.93
22	E	3512	3122	0.00
22	E	3512	3122	0.00
23	E	3404	3026	12.97
23	E	3404	3026	12.97
24	E	3399	3021	0.00
24	E	3399	3021	0.00
25	E	1731	1538	0.02
25	E	1731	1538	0.02
26	E	1717	1526	0.00
26	E	1717	1526	0.00
27	E	1559	1386	11.07
27	E	1559	1386	11.07
28	E	1544	1373	0.00
28	E	1544	1373	0.00
29	E	1499	1332	0.00
29	E	1499	1332	0.00
30	E	1482	1317	1.33
30	E	1482	1317	1.33
31	E	1408	1252	0.00
31	E	1408	1252	0.00
32	E	1289	1146	0.44
32	E	1289	1146	0.44
33	E	1238	1100	0.00
33	E	1238	1100	0.00
34	E	1222	1086	0.00
34	E	1222	1086	0.00
35	E	1083	962	0.00
35	E	1083	962	0.00
36	E	990	880	0.48
36	E	990	880	0.48
37	E	907	806	1.29
37	E	907	806	1.29
38	E	552	491	0.00
38	E	552	491	0.00
39	E	386	343	0.00
39	E	386	343	0.00
40	E	277	246	0.00
40	E	277	246	0.00

Unscaled Zero Point Vibrational Energy (zpe) 51006.9 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 45340.0 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/STO-3G

A	B	C
0.07849	0.07586	0.07586

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.303
C2	0.000	0.000	-1.303
C3	-0.109	1.450	0.774
C4	1.310	-0.631	0.774
C5	-1.201	-0.819	0.774
C6	0.109	1.450	-0.774
C7	-1.310	-0.631	-0.774
C8	1.201	-0.819	-0.774
H9	0.000	0.000	2.417
H10	0.000	0.000	-2.417
H11	0.738	2.053	1.179
H12	-1.047	1.950	1.212
H13	1.409	-1.665	1.179
H14	2.212	-0.068	1.212
H15	-2.147	-0.388	1.179
H16	-1.165	-1.882	1.212
H17	-0.738	2.053	-1.179
H18	1.047	1.950	-1.212
H19	-1.409	-1.665	-1.179
H20	-2.212	-0.068	-1.212
H21	2.147	-0.388	-1.179
H22	1.165	-1.882	-1.212

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		2.6057	1.5475	1.5475	1.5475	2.5351	2.5351	2.5351	1.1143	3.7200	2.1852	2.2152	2.1852	2.2152	2.1852	2.2152	3.3047	3.3505	3.3047	3.3505	3.3047	3.3505
C2	2.6057		2.5351	2.5351	2.5351	1.5475	1.5475	1.5475	3.7200	1.1143	3.3047	3.3505	3.3047	3.3505	3.3047	3.3505	2.1852	2.2152	2.1852	2.2152	2.1852	2.2152
C3	1.5475	2.5351		2.5187	2.5187	1.5626	2.8580	3.0432	2.1944	3.5066	1.1156	1.1501	3.4894	2.8081	2.7744	3.5228	2.1385	2.3517	3.9003	3.2673	3.5044	4.0828
C4	1.5475	2.5351	2.5187		2.5187	2.8580	3.0432	1.5626	2.1944	3.5066	2.7744	3.5228	1.1156	1.1501	3.4894	2.8081	3.9003	3.2673	3.5044	4.0828	2.1385	2.3517
C5	1.5475	2.5351	2.5187	2.5187		3.0432	1.5626	2.8580	2.1944	3.5066	3.4894	2.8081	2.7744	3.5228	1.1156	1.1501	3.5044	4.0828	2.1385	2.3517	3.9003	3.2673
C6	2.5351	1.5475	1.5626	2.8580	3.0432		2.5187	2.5187	3.5066	2.1944	2.1385	2.3517	3.9003	3.2673	3.5044	4.0828	1.1156	1.1501	3.4894	2.8081	2.7744	3.5228
C7	2.5351	1.5475	2.8580	3.0432	1.5626	2.5187		2.5187	3.5066	2.1944	3.9003	3.2673	3.5044	4.0828	2.1385	2.3517	2.7744	3.5228	1.1156	1.1501	3.4894	2.8081
C8	2.5351	1.5475	3.0432	1.5626	2.8580	2.5187	2.5187		3.5066	2.1944	3.5044	4.0828	2.1385	2.3517	3.9003	3.2673	3.4894	2.8081	2.7744	3.5228	1.1156	1.1501
H9	1.1143	3.7200	2.1944	2.1944	2.1944	3.5066	3.5066	3.5066		4.8342	2.5084	2.5199	2.5084	2.5199	2.5084	2.5199	4.2064	4.2512	4.2064	4.2512	4.2064	4.2512
H10	3.7200	1.1143	3.5066	3.5066	3.5066	2.1944	2.1944	2.1944	4.8342		4.2064	4.2512	4.2064	4.2512	4.2064	4.2512	2.5084	2.5199	2.5084	2.5199	2.5084	2.5199
H11	2.1852	3.3047	1.1156	2.7744	3.4894	2.1385	3.9003	3.5044	2.5084	4.2064		1.7878	3.7789	2.5840	3.7789	4.3711	2.7818	2.4139	4.8991	4.3501	3.6755	4.6247
H12	2.2152	3.3505	1.1501	3.5228	2.8081	2.3517	3.2673	4.0828	2.5199	4.2512	1.7878		4.3711	3.8336	2.5840	3.8336	2.4139	3.2039	4.3501	3.3633	4.6247	5.0455
H13	2.1852	3.3047	3.4894	1.1156	2.7744	3.9003	3.5044	2.1385	2.5084	4.2064	3.7789	4.3711		1.7878	3.7789	2.5840	4.8991	4.3501	3.6755	4.6247	2.7818	2.4139
H14	2.2152	3.3505	2.8081	1.1501	3.5228	3.2673	4.0828	2.3517	2.5199	4.2512	2.5840	3.8336	1.7878		4.3711	3.8336	4.3501	3.3633	4.6247	5.0455	2.4139	3.2039
H15	2.1852	3.3047	2.7744	3.4894	1.1156	3.5044	2.1385	3.9003	2.5084	4.2064	3.7789	2.5840	3.7789	4.3711		1.7878	3.6755	4.6247	2.7818	2.4139	4.8991	4.3501
H16	2.2152	3.3505	3.5228	2.8081	1.1501	4.0828	2.3517	3.2673	2.5199	4.2512	4.3711	3.8336	2.5840	3.8336	1.7878		4.6247	5.0455	2.4139	3.2039	4.3501	3.3633
H17	3.3047	2.1852	2.1385	3.9003	3.5044	1.1156	2.7744	3.4894	4.2064	2.5084	2.7818	2.4139	4.8991	4.3501	3.6755	4.6247		1.7878	3.7789	2.5840	3.7789	4.3711
H18	3.3505	2.2152	2.3517	3.2673	4.0828	1.1501	3.5228	2.8081	4.2512	2.5199	2.4139	3.2039	4.3501	3.3633	4.6247	5.0455	1.7878		4.3711	3.8336	2.5840	3.8336
H19	3.3047	2.1852	3.9003	3.5044	2.1385	3.4894	1.1156	2.7744	4.2064	2.5084	4.8991	4.3501	3.6755	4.6247	2.7818	2.4139	3.7789	4.3711		1.7878	3.7789	2.5840
H20	3.3505	2.2152	3.2673	4.0828	2.3517	2.8081	1.1501	3.5228	4.2512	2.5199	4.3501	3.3633	4.6247	5.0455	2.4139	3.2039	2.5840	3.8336	1.7878		4.3711	3.8336
H21	3.3047	2.1852	3.5044	2.1385	3.9003	2.7744	3.4894	1.1156	4.2064	2.5084	3.6755	4.6247	2.7818	2.4139	4.8991	4.3501	3.7789	2.5840	3.7789	4.3711		1.7878
H22	3.3505	2.2152	4.0828	2.3517	3.2673	3.5228	2.8081	1.1501	4.2512	2.5199	4.6247	5.0455	2.4139	3.2039	4.3501	3.3633	4.3711	3.8336	2.5840	3.8336	1.7878

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	109.198	C1	C3	H11	109.210
C1	C3	H12	109.526	C1	C4	C8	109.197
C1	C4	H13	109.210	C1	C4	H14	109.526
C1	C5	C7	109.198	C1	C5	H15	109.210
C1	C5	H17	69.745	C2	C6	C3	109.198
C2	C6	H17	109.210	C2	C6	H18	109.526
C2	C7	C5	109.197	C2	C7	H19	109.210
C2	C7	H20	109.526	C2	C8	C4	109.198
C2	C8	H21	109.210	C2	C8	H22	109.526
C3	C1	C4	108.942	C3	C1	C5	108.942
C3	C1	H9	109.995	C3	C6	H17	104.737
C3	C6	H18	119.432	C4	C1	C5	108.942
C4	C1	H9	109.995	C4	C8	H21	104.737
C4	C8	H22	119.432	C5	C1	H9	109.995
C5	C7	H19	104.737	C5	C7	H20	119.432
C6	C2	C7	108.942	C6	C2	C8	108.942
C6	C2	H10	109.995	C6	C3	H11	104.737
C6	C3	H12	119.432	C7	C2	C8	108.942
C7	C2	H10	109.995	C7	C5	H15	104.737
C7	C5	H16	119.432	C8	C2	H10	109.995
C8	C4	H13	104.737	C8	C4	H14	119.432
H11	C3	H12	104.190	H13	C4	H14	104.190
H15	C5	H16	104.189	H17	C6	H18	104.190
H19	C7	H20	104.190	H21	C8	H22	104.189

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/STO-3G

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/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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