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/cc-pVDZ

	hartrees
Energy at 0K	-312.256063
Energy at 298.15K	-312.273493
HF Energy	-311.121825
Nuclear repulsion energy	412.310552

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2974	0.00
2	A₁	3103	2956	0.00
3	A₁	3077	2930	0.00
4	A₁	1509	1438	0.00
5	A₁	1363	1298	0.00
6	A₁	1262	1202	0.00
7	A₁	1056	1006	0.00
8	A₁	928	884	0.00
9	A₁	818	780	0.00
10	A₁	632	602	0.00
11	A₁	114	109	0.00
12	A₂	3137	2988	11.25
13	A₂	3101	2953	114.23
14	A₂	3065	2920	36.71
15	A₂	1479	1409	2.72
16	A₂	1370	1304	0.72
17	A₂	1135	1081	0.04
18	A₂	1002	954	0.87
19	A₂	828	788	0.48
20	A₂	765	728	0.06
21	E	3142	2993	68.90
21	E	3142	2993	68.90
22	E	3122	2973	11.62
22	E	3122	2973	11.62
23	E	3079	2933	66.54
23	E	3079	2933	66.54
24	E	3069	2923	4.70
24	E	3069	2923	4.70
25	E	1488	1417	8.16
25	E	1488	1417	8.16
26	E	1469	1399	0.10
26	E	1469	1399	0.10
27	E	1381	1316	0.01
27	E	1381	1316	0.01
28	E	1365	1300	0.04
28	E	1365	1300	0.04
29	E	1325	1262	0.03
29	E	1325	1262	0.03
30	E	1310	1248	1.51
30	E	1310	1248	1.51
31	E	1258	1199	0.50
31	E	1258	1199	0.50
32	E	1148	1094	0.04
32	E	1148	1094	0.04
33	E	1121	1068	0.19
33	E	1121	1068	0.19
34	E	1103	1050	0.16
34	E	1103	1050	0.16
35	E	991	944	0.04
35	E	991	944	0.04
36	E	903	860	0.95
36	E	903	860	0.95
37	E	833	794	0.90
37	E	833	794	0.90
38	E	499	475	0.03
38	E	499	475	0.03
39	E	368	351	0.04
39	E	368	351	0.04
40	E	275	262	0.02
40	E	275	262	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45680.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 43510.7 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/cc-pVDZ

A	B	C
0.08136	0.07877	0.07877

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

Geometric Data calculated at MP2/cc-pVDZ

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	-0.121	1.440	0.767
C4	1.308	-0.615	0.767
C5	-1.187	-0.825	0.767
C6	0.121	1.440	-0.767
C7	-1.308	-0.615	-0.767
C8	1.187	-0.825	-0.767
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.605	2.099	1.278
H12	-1.128	1.831	1.004
H13	1.515	-1.573	1.278
H14	2.150	0.061	1.004
H15	-2.120	-0.526	1.278
H16	-1.022	-1.892	1.004
H17	-0.605	2.099	-1.278
H18	1.128	1.831	-1.004
H19	-1.515	-1.573	-1.278
H20	-2.150	0.061	-1.004
H21	2.120	-0.526	-1.278
H22	1.022	-1.892	-1.004

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		2.5955	1.5396	1.5396	1.5396	2.5206	2.5206	2.5206	1.1046	3.7001	2.1840	2.1705	2.1840	2.1705	2.1840	2.1705	3.3766	3.1502	3.3766	3.1502	3.3766	3.1502
C2	2.5955		2.5206	2.5206	2.5206	1.5396	1.5396	1.5396	3.7001	1.1046	3.3766	3.1502	3.3766	3.1502	3.3766	3.1502	2.1840	2.1705	2.1840	2.1705	2.1840	2.1705
C3	1.5396	2.5206		2.5034	2.5034	1.5536	2.8267	3.0324	2.1822	3.4837	1.1045	1.1056	3.4663	2.6673	2.8496	3.4602	2.2020	2.2021	3.8993	3.0261	3.6147	3.9433
C4	1.5396	2.5206	2.5034		2.5034	2.8267	3.0324	1.5536	2.1822	3.4837	2.8496	3.4602	1.1045	1.1056	3.4663	2.6673	3.8993	3.0261	3.6147	3.9433	2.2020	2.2021
C5	1.5396	2.5206	2.5034	2.5034		3.0324	1.5536	2.8267	2.1822	3.4837	3.4663	2.6673	2.8496	3.4602	1.1045	1.1056	3.6147	3.9433	2.2020	2.2021	3.8993	3.0261
C6	2.5206	1.5396	1.5536	2.8267	3.0324		2.5034	2.5034	3.4837	2.1822	2.2020	2.2021	3.8993	3.0261	3.6147	3.9433	1.1045	1.1056	3.4663	2.6673	2.8496	3.4602
C7	2.5206	1.5396	2.8267	3.0324	1.5536	2.5034		2.5034	3.4837	2.1822	3.8993	3.0261	3.6147	3.9433	2.2020	2.2021	2.8496	3.4602	1.1045	1.1056	3.4663	2.6673
C8	2.5206	1.5396	3.0324	1.5536	2.8267	2.5034	2.5034		3.4837	2.1822	3.6147	3.9433	2.2020	2.2021	3.8993	3.0261	3.4663	2.6673	2.8496	3.4602	1.1045	1.1056
H9	1.1046	3.7001	2.1822	2.1822	2.1822	3.4837	3.4837	3.4837		4.8047	2.4565	2.5652	2.4565	2.5652	2.4565	2.5652	4.2791	4.0285	4.2791	4.0285	4.2791	4.0285
H10	3.7001	1.1046	3.4837	3.4837	3.4837	2.1822	2.1822	2.1822	4.8047		4.2791	4.0285	4.2791	4.0285	4.2791	4.0285	2.4565	2.5652	2.4565	2.5652	2.4565	2.5652
H11	2.1840	3.3766	1.1045	2.8496	3.4663	2.2020	3.8993	3.6147	2.4565	4.2791		1.7738	3.7826	2.5718	3.7826	4.3181	2.8268	2.3560	4.9498	4.1164	3.9635	4.6158
H12	2.1705	3.1502	1.1056	3.4602	2.6673	2.2021	3.0261	3.9433	2.5652	4.0285	1.7738		4.3181	3.7249	2.5718	3.7249	2.3560	3.0196	4.1164	2.8658	4.6158	4.7454
H13	2.1840	3.3766	3.4663	1.1045	2.8496	3.8993	3.6147	2.2020	2.4565	4.2791	3.7826	4.3181		1.7738	3.7826	2.5718	4.9498	4.1164	3.9635	4.6158	2.8268	2.3560
H14	2.1705	3.1502	2.6673	1.1056	3.4602	3.0261	3.9433	2.2021	2.5652	4.0285	2.5718	3.7249	1.7738		4.3181	3.7249	4.1164	2.8658	4.6158	4.7453	2.3560	3.0196
H15	2.1840	3.3766	2.8496	3.4663	1.1045	3.6147	2.2020	3.8993	2.4565	4.2791	3.7826	2.5718	3.7826	4.3181		1.7738	3.9635	4.6158	2.8268	2.3560	4.9498	4.1164
H16	2.1705	3.1502	3.4602	2.6673	1.1056	3.9433	2.2021	3.0261	2.5652	4.0285	4.3181	3.7249	2.5718	3.7249	1.7738		4.6158	4.7454	2.3560	3.0196	4.1164	2.8658
H17	3.3766	2.1840	2.2020	3.8993	3.6147	1.1045	2.8496	3.4663	4.2791	2.4565	2.8268	2.3560	4.9498	4.1164	3.9635	4.6158		1.7738	3.7826	2.5718	3.7826	4.3181
H18	3.1502	2.1705	2.2021	3.0261	3.9433	1.1056	3.4602	2.6673	4.0285	2.5652	2.3560	3.0196	4.1164	2.8658	4.6158	4.7454	1.7738		4.3181	3.7249	2.5718	3.7249
H19	3.3766	2.1840	3.8993	3.6147	2.2020	3.4663	1.1045	2.8496	4.2791	2.4565	4.9498	4.1164	3.9635	4.6158	2.8268	2.3560	3.7826	4.3181		1.7738	3.7826	2.5718
H20	3.1502	2.1705	3.0261	3.9433	2.2021	2.6673	1.1056	3.4602	4.0285	2.5652	4.1164	2.8658	4.6158	4.7453	2.3560	3.0196	2.5718	3.7249	1.7738		4.3181	3.7249
H21	3.3766	2.1840	3.6147	2.2020	3.8993	2.8496	3.4663	1.1045	4.2791	2.4565	3.9635	4.6158	2.8268	2.3560	4.9498	4.1164	3.7826	2.5718	3.7826	4.3181		1.7738
H22	3.1502	2.1705	3.9433	2.2021	3.0261	3.4602	2.6673	1.1056	4.0285	2.5652	4.6158	4.7454	2.3560	3.0196	4.1164	2.8658	4.3181	3.7249	2.5718	3.7249	1.7738

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	109.155	C1	C3	H11	110.295
C1	C3	H12	109.181	C1	C4	C8	109.155
C1	C4	H13	110.295	C1	C4	H14	109.181
C1	C5	C7	109.155	C1	C5	H15	110.295
C1	C5	H17	68.746	C2	C6	C3	109.155
C2	C6	H17	110.295	C2	C6	H18	109.181
C2	C7	C5	109.155	C2	C7	H19	110.295
C2	C7	H20	109.181	C2	C8	C4	109.155
C2	C8	H21	110.295	C2	C8	H22	109.181
C3	C1	C4	108.781	C3	C1	C5	108.781
C3	C1	H9	110.153	C3	C6	H17	110.741
C3	C6	H18	110.680	C4	C1	C5	108.781
C4	C1	H9	110.153	C4	C8	H21	110.741
C4	C8	H22	110.680	C5	C1	H9	110.153
C5	C7	H19	110.741	C5	C7	H20	110.680
C6	C2	C7	108.781	C6	C2	C8	108.781
C6	C2	H10	110.153	C6	C3	H11	110.741
C6	C3	H12	110.680	C7	C2	C8	108.781
C7	C2	H10	110.153	C7	C5	H15	110.741
C7	C5	H16	110.680	C8	C2	H10	110.153
C8	C4	H13	110.741	C8	C4	H14	110.680
H11	C3	H12	106.758	H13	C4	H14	106.758
H15	C5	H16	106.758	H17	C6	H18	106.758
H19	C7	H20	106.758	H21	C8	H22	106.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-312.256063
Energy at 298.15K	-312.273492
HF Energy	-311.121824
Nuclear repulsion energy	412.307598

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2974	0.00
2	A₁	3103	2956	0.00
3	A₁	3076	2930	0.00
4	A₁	1509	1438	0.00
5	A₁	1363	1298	0.00
6	A₁	1262	1202	0.00
7	A₁	1056	1006	0.00
8	A₁	928	884	0.00
9	A₁	818	780	0.00
10	A₁	632	602	0.00
11	A₁	114	108	0.00
12	A₂	3137	2988	11.24
13	A₂	3101	2953	114.38
14	A₂	3065	2920	36.88
15	A₂	1479	1409	2.71
16	A₂	1369	1304	0.73
17	A₂	1135	1081	0.04
18	A₂	1002	954	0.87
19	A₂	828	788	0.48
20	A₂	765	728	0.06
21	E	3142	2993	69.02
21	E	3142	2993	69.02
22	E	3121	2973	11.64
22	E	3121	2973	11.64
23	E	3079	2933	66.75
23	E	3079	2933	66.75
24	E	3069	2923	4.81
24	E	3069	2923	4.81
25	E	1488	1417	8.13
25	E	1488	1417	8.13
26	E	1469	1399	0.10
26	E	1469	1399	0.10
27	E	1381	1316	0.01
27	E	1381	1316	0.01
28	E	1365	1300	0.04
28	E	1365	1300	0.04
29	E	1325	1262	0.03
29	E	1325	1262	0.03
30	E	1310	1248	1.51
30	E	1310	1248	1.51
31	E	1258	1199	0.50
31	E	1258	1199	0.50
32	E	1149	1094	0.04
32	E	1149	1094	0.04
33	E	1121	1068	0.19
33	E	1121	1068	0.19
34	E	1103	1050	0.16
34	E	1103	1050	0.16
35	E	991	944	0.04
35	E	991	944	0.04
36	E	903	860	0.96
36	E	903	860	0.96
37	E	833	794	0.90
37	E	833	794	0.90
38	E	499	475	0.03
38	E	499	475	0.03
39	E	368	351	0.04
39	E	368	351	0.04
40	E	275	262	0.02
40	E	275	262	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45679.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 43509.7 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/cc-pVDZ

A	B	C
0.08135	0.07877	0.07877

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.293
C2	0.000	0.000	-1.293
C3	-0.105	1.436	0.768
C4	1.296	-0.627	0.768
C5	-1.191	-0.809	0.768
C6	0.105	1.436	-0.768
C7	-1.296	-0.627	-0.768
C8	1.191	-0.809	-0.768
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.739	2.037	1.178
H12	-1.043	1.935	1.203
H13	1.395	-1.659	1.178
H14	2.198	-0.064	1.203
H15	-2.134	-0.379	1.178
H16	-1.154	-1.871	1.203
H17	-0.739	2.037	-1.178
H18	1.043	1.935	-1.203
H19	-1.395	-1.659	-1.178
H20	-2.198	-0.064	-1.203
H21	2.134	-0.379	-1.178
H22	1.154	-1.871	-1.203

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		2.5870	1.5323	1.5323	1.5323	2.5147	2.5147	2.5147	1.1128	3.6998	2.1705	2.2004	2.1705	2.2004	2.1705	2.2004	3.2873	3.3266	3.2873	3.3266	3.2873	3.3266
C2	2.5870		2.5147	2.5147	2.5147	1.5323	1.5323	1.5323	3.6998	1.1128	3.2873	3.3266	3.2873	3.3266	3.2873	3.3266	2.1705	2.2004	2.1705	2.2004	2.1705	2.2004
C3	1.5323	2.5147		2.4933	2.4933	1.5510	2.8344	3.0131	2.1806	3.4858	1.1148	1.1485	3.4632	2.7821	2.7525	3.4964	2.1338	2.3356	3.8767	3.2426	3.4776	4.0506
C4	1.5323	2.5147	2.4933		2.4933	2.8344	3.0131	1.5510	2.1806	3.4858	2.7525	3.4964	1.1148	1.1485	3.4632	2.7821	3.8767	3.2426	3.4776	4.0506	2.1338	2.3356
C5	1.5323	2.5147	2.4933	2.4933		3.0131	1.5510	2.8344	2.1806	3.4858	3.4632	2.7821	2.7525	3.4964	1.1148	1.1485	3.4776	4.0506	2.1338	2.3356	3.8767	3.2426
C6	2.5147	1.5323	1.5510	2.8344	3.0131		2.4933	2.4933	3.4858	2.1806	2.1338	2.3356	3.8767	3.2426	3.4776	4.0506	1.1148	1.1485	3.4632	2.7821	2.7525	3.4964
C7	2.5147	1.5323	2.8344	3.0131	1.5510	2.4933		2.4933	3.4858	2.1806	3.8767	3.2426	3.4776	4.0506	2.1338	2.3356	2.7525	3.4964	1.1148	1.1485	3.4632	2.7821
C8	2.5147	1.5323	3.0131	1.5510	2.8344	2.4933	2.4933		3.4858	2.1806	3.4776	4.0506	2.1338	2.3356	3.8767	3.2426	3.4632	2.7821	2.7525	3.4964	1.1148	1.1485
H9	1.1128	3.6998	2.1806	2.1806	2.1806	3.4858	3.4858	3.4858		4.8127	2.4913	2.5063	2.4913	2.5063	2.4913	2.5063	4.1887	4.2263	4.1887	4.2263	4.1887	4.2263
H10	3.6998	1.1128	3.4858	3.4858	3.4858	2.1806	2.1806	2.1806	4.8127		4.1887	4.2263	4.1887	4.2263	4.1887	4.2263	2.4913	2.5063	2.4913	2.5063	2.4913	2.5063
H11	2.1705	3.2873	1.1148	2.7525	3.4632	2.1338	3.8767	3.4776	2.4913	4.1887		1.7857	3.7541	2.5581	3.7541	4.3432	2.7816	2.4026	4.8753	4.3256	3.6516	4.5956
H12	2.2004	3.3266	1.1485	3.4964	2.7821	2.3356	3.2426	4.0506	2.5063	4.2263	1.7857		4.3432	3.8080	2.5581	3.8080	2.4026	3.1849	4.3256	3.3344	4.5956	5.0107
H13	2.1705	3.2873	3.4632	1.1148	2.7525	3.8767	3.4776	2.1338	2.4913	4.1887	3.7541	4.3432		1.7857	3.7541	2.5581	4.8753	4.3256	3.6516	4.5956	2.7816	2.4026
H14	2.2004	3.3266	2.7821	1.1485	3.4964	3.2426	4.0506	2.3356	2.5063	4.2263	2.5581	3.8080	1.7857		4.3432	3.8080	4.3256	3.3344	4.5956	5.0107	2.4026	3.1849
H15	2.1705	3.2873	2.7525	3.4632	1.1148	3.4776	2.1338	3.8767	2.4913	4.1887	3.7541	2.5581	3.7541	4.3432		1.7857	3.6516	4.5956	2.7816	2.4026	4.8753	4.3256
H16	2.2004	3.3266	3.4964	2.7821	1.1485	4.0506	2.3356	3.2426	2.5063	4.2263	4.3432	3.8080	2.5581	3.8080	1.7857		4.5956	5.0107	2.4026	3.1849	4.3256	3.3344
H17	3.2873	2.1705	2.1338	3.8767	3.4776	1.1148	2.7525	3.4632	4.1887	2.4913	2.7816	2.4026	4.8753	4.3256	3.6516	4.5956		1.7857	3.7541	2.5581	3.7541	4.3432
H18	3.3266	2.2004	2.3356	3.2426	4.0506	1.1485	3.4964	2.7821	4.2263	2.5063	2.4026	3.1849	4.3256	3.3344	4.5956	5.0107	1.7857		4.3432	3.8080	2.5581	3.8080
H19	3.2873	2.1705	3.8767	3.4776	2.1338	3.4632	1.1148	2.7525	4.1887	2.4913	4.8753	4.3256	3.6516	4.5956	2.7816	2.4026	3.7541	4.3432		1.7857	3.7541	2.5581
H20	3.3266	2.2004	3.2426	4.0506	2.3356	2.7821	1.1485	3.4964	4.2263	2.5063	4.3256	3.3344	4.5956	5.0107	2.4026	3.1849	2.5581	3.8080	1.7857		4.3432	3.8080
H21	3.2873	2.1705	3.4776	2.1338	3.8767	2.7525	3.4632	1.1148	4.1887	2.4913	3.6516	4.5956	2.7816	2.4026	4.8753	4.3256	3.7541	2.5581	3.7541	4.3432		1.7857
H22	3.3266	2.2004	4.0506	2.3356	3.2426	3.4964	2.7821	1.1485	4.2263	2.5063	4.5956	5.0107	2.4026	3.1849	4.3256	3.3344	4.3432	3.8080	2.5581	3.8080	1.7857

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	109.284	C1	C3	H11	109.145
C1	C3	H12	109.500	C1	C4	C8	109.284
C1	C4	H13	109.145	C1	C4	H14	109.500
C1	C5	C7	109.284	C1	C5	H15	109.145
C1	C5	H17	70.055	C2	C6	C3	109.284
C2	C6	H17	109.145	C2	C6	H18	109.500
C2	C7	C5	109.284	C2	C7	H19	109.145
C2	C7	H20	109.500	C2	C8	C4	109.284
C2	C8	H21	109.145	C2	C8	H22	109.500
C3	C1	C4	108.895	C3	C1	C5	108.895
C3	C1	H9	110.041	C3	C6	H17	105.163
C3	C6	H18	119.054	C4	C1	C5	108.895
C4	C1	H9	110.041	C4	C8	H21	105.163
C4	C8	H22	119.054	C5	C1	H9	110.041
C5	C7	H19	105.163	C5	C7	H20	119.054
C6	C2	C7	108.895	C6	C2	C8	108.895
C6	C2	H10	110.041	C6	C3	H11	105.163
C6	C3	H12	119.054	C7	C2	C8	108.895
C7	C2	H10	110.041	C7	C5	H15	105.163
C7	C5	H16	119.054	C8	C2	H10	110.041
C8	C4	H13	105.163	C8	C4	H14	119.054
H11	C3	H12	104.175	H13	C4	H14	104.175
H15	C5	H16	104.175	H17	C6	H18	104.175
H19	C7	H20	104.175	H21	C8	H22	104.175

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/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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