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/CEP-121G*

	hartrees
Energy at 0K	-53.138431
Energy at 298.15K	-53.155810
HF Energy	-52.075681
Nuclear repulsion energy	224.681315

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2956	0.00
2	A₁	3083	2938	0.00
3	A₁	3058	2914	0.00
4	A₁	1561	1488	0.00
5	A₁	1384	1318	0.00
6	A₁	1273	1213	0.00
7	A₁	1052	1002	0.00
8	A₁	937	893	0.00
9	A₁	811	773	0.00
10	A₁	629	600	0.00
11	A₁	132	126	0.00
12	A₂	3118	2971	19.30
13	A₂	3080	2934	151.49
14	A₂	3047	2903	44.33
15	A₂	1531	1459	3.52
16	A₂	1383	1318	0.01
17	A₂	1141	1087	0.00
18	A₂	1005	958	1.72
19	A₂	819	780	0.91
20	A₂	760	724	0.46
21	E	3123	2976	96.07
21	E	3123	2976	96.07
22	E	3101	2955	16.83
22	E	3101	2955	16.83
23	E	3060	2915	87.64
23	E	3060	2915	87.64
24	E	3050	2906	5.16
24	E	3050	2906	5.16
25	E	1537	1465	10.54
25	E	1537	1465	10.54
26	E	1519	1447	0.15
26	E	1519	1447	0.15
27	E	1399	1333	0.07
27	E	1399	1333	0.07
28	E	1374	1309	0.06
28	E	1374	1309	0.06
29	E	1340	1277	0.05
29	E	1340	1277	0.05
30	E	1320	1258	2.54
30	E	1320	1258	2.54
31	E	1265	1205	0.67
31	E	1265	1205	0.67
32	E	1152	1098	0.09
32	E	1152	1098	0.09
33	E	1119	1066	0.42
33	E	1119	1066	0.42
34	E	1100	1048	0.25
34	E	1100	1048	0.25
35	E	986	940	0.03
35	E	986	940	0.03
36	E	894	852	1.68
36	E	894	852	1.68
37	E	831	792	1.05
37	E	831	792	1.05
38	E	489	466	0.03
38	E	489	466	0.03
39	E	372	354	0.07
39	E	372	354	0.07
40	E	260	247	0.02
40	E	260	247	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45743.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 43584.4 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/CEP-121G*

A	B	C
0.08117	0.07862	0.07862

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.301
C2	0.000	0.000	-1.301
C3	-0.132	1.442	0.768
C4	1.315	-0.606	0.768
C5	-1.183	-0.835	0.768
C6	0.132	1.442	-0.768
C7	-1.315	-0.606	-0.768
C8	1.183	-0.835	-0.768
H9	0.000	0.000	2.400
H10	0.000	0.000	-2.400
H11	0.575	2.106	1.284
H12	-1.141	1.820	0.986
H13	1.536	-1.551	1.284
H14	2.147	0.078	0.986
H15	-2.111	-0.555	1.284
H16	-1.006	-1.898	0.986
H17	-0.575	2.106	-1.284
H18	1.141	1.820	-0.986
H19	-1.536	-1.551	-1.284
H20	-2.147	0.078	-0.986
H21	2.111	-0.555	-1.284
H22	1.006	-1.898	-0.986

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		2.6024	1.5430	1.5430	1.5430	2.5256	2.5256	2.5256	1.0988	3.7013	2.1830	2.1713	2.1830	2.1713	2.1830	2.1713	3.3833	3.1383	3.3833	3.1383	3.3833	3.1383
C2	2.6024		2.5256	2.5256	2.5256	1.5430	1.5430	1.5430	3.7013	1.0988	3.3833	3.1383	3.3833	3.1383	3.3833	3.1383	2.1830	2.1713	2.1830	2.1713	2.1830	2.1713
C3	1.5430	2.5256		2.5080	2.5080	1.5589	2.8204	3.0455	2.1817	3.4834	1.0983	1.0994	3.4649	2.6650	2.8584	3.4595	2.2016	2.2006	3.8907	2.9996	3.6375	3.9409
C4	1.5430	2.5256	2.5080		2.5080	2.8204	3.0455	1.5589	2.1817	3.4834	2.8584	3.4595	1.0983	1.0994	3.4649	2.6650	3.8907	2.9996	3.6375	3.9409	2.2016	2.2006
C5	1.5430	2.5256	2.5080	2.5080		3.0455	1.5589	2.8204	2.1817	3.4834	3.4649	2.6650	2.8584	3.4595	1.0983	1.0994	3.6375	3.9409	2.2016	2.2006	3.8907	2.9996
C6	2.5256	1.5430	1.5589	2.8204	3.0455		2.5080	2.5080	3.4834	2.1817	2.2016	2.2006	3.8907	2.9996	3.6375	3.9409	1.0983	1.0994	3.4649	2.6650	2.8584	3.4595
C7	2.5256	1.5430	2.8204	3.0455	1.5589	2.5080		2.5080	3.4834	2.1817	3.8907	2.9996	3.6375	3.9409	2.2016	2.2006	2.8584	3.4595	1.0983	1.0994	3.4649	2.6650
C8	2.5256	1.5430	3.0455	1.5589	2.8204	2.5080	2.5080		3.4834	2.1817	3.6375	3.9409	2.2016	2.2006	3.8907	2.9996	3.4649	2.6650	2.8584	3.4595	1.0983	1.0994
H9	1.0988	3.7013	2.1817	2.1817	2.1817	3.4834	3.4834	3.4834		4.8001	2.4518	2.5717	2.4518	2.5717	2.4518	2.5717	4.2820	4.0104	4.2820	4.0104	4.2820	4.0104
H10	3.7013	1.0988	3.4834	3.4834	3.4834	2.1817	2.1817	2.1817	4.8001		4.2820	4.0104	4.2820	4.0104	4.2820	4.0104	2.4518	2.5717	2.4518	2.5717	2.4518	2.5717
H11	2.1830	3.3833	1.0983	2.8584	3.4649	2.2016	3.8907	3.6375	2.4518	4.2820		1.7646	3.7809	2.5831	3.7809	4.3151	2.8130	2.3571	4.9415	4.0833	4.0043	4.6231
H12	2.1713	3.1383	1.0994	3.4595	2.6650	2.2006	2.9996	3.9409	2.5717	4.0104	1.7646		4.3151	3.7211	2.5831	3.7211	2.3571	3.0167	4.0833	2.8177	4.6231	4.7254
H13	2.1830	3.3833	3.4649	1.0983	2.8584	3.8907	3.6375	2.2016	2.4518	4.2820	3.7809	4.3151		1.7646	3.7809	2.5831	4.9415	4.0833	4.0043	4.6231	2.8130	2.3571
H14	2.1713	3.1383	2.6650	1.0994	3.4595	2.9996	3.9409	2.2006	2.5717	4.0104	2.5831	3.7211	1.7646		4.3151	3.7211	4.0833	2.8177	4.6231	4.7254	2.3571	3.0167
H15	2.1830	3.3833	2.8584	3.4649	1.0983	3.6375	2.2016	3.8907	2.4518	4.2820	3.7809	2.5831	3.7809	4.3151		1.7646	4.0043	4.6231	2.8130	2.3571	4.9415	4.0833
H16	2.1713	3.1383	3.4595	2.6650	1.0994	3.9409	2.2006	2.9996	2.5717	4.0104	4.3151	3.7211	2.5831	3.7211	1.7646		4.6231	4.7254	2.3571	3.0167	4.0833	2.8177
H17	3.3833	2.1830	2.2016	3.8907	3.6375	1.0983	2.8584	3.4649	4.2820	2.4518	2.8130	2.3571	4.9415	4.0833	4.0043	4.6231		1.7646	3.7809	2.5831	3.7809	4.3151
H18	3.1383	2.1713	2.2006	2.9996	3.9409	1.0994	3.4595	2.6650	4.0104	2.5717	2.3571	3.0167	4.0833	2.8177	4.6231	4.7254	1.7646		4.3151	3.7211	2.5831	3.7211
H19	3.3833	2.1830	3.8907	3.6375	2.2016	3.4649	1.0983	2.8584	4.2820	2.4518	4.9415	4.0833	4.0043	4.6231	2.8130	2.3571	3.7809	4.3151		1.7646	3.7809	2.5831
H20	3.1383	2.1713	2.9996	3.9409	2.2006	2.6650	1.0994	3.4595	4.0104	2.5717	4.0833	2.8177	4.6231	4.7254	2.3571	3.0167	2.5831	3.7211	1.7646		4.3151	3.7211
H21	3.3833	2.1830	3.6375	2.2016	3.8907	2.8584	3.4649	1.0983	4.2820	2.4518	4.0043	4.6231	2.8130	2.3571	4.9415	4.0833	3.7809	2.5831	3.7809	4.3151		1.7646
H22	3.1383	2.1713	3.9409	2.2006	2.9996	3.4595	2.6650	1.0994	4.0104	2.5717	4.6231	4.7254	2.3571	3.0167	4.0833	2.8177	4.3151	3.7211	2.5831	3.7211	1.7646

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	109.023	C1	C3	H11	110.342
C1	C3	H12	109.369	C1	C4	C8	109.023
C1	C4	H13	110.342	C1	C4	H14	109.369
C1	C5	C7	109.023	C1	C5	H15	110.342
C1	C5	H17	68.220	C2	C6	C3	109.023
C2	C6	H17	110.342	C2	C6	H18	109.369
C2	C7	C5	109.023	C2	C7	H19	110.342
C2	C7	H20	109.369	C2	C8	C4	109.023
C2	C8	H21	110.342	C2	C8	H22	109.369
C3	C1	C4	108.721	C3	C1	C5	108.721
C3	C1	H9	110.211	C3	C6	H17	110.700
C3	C6	H18	110.567	C4	C1	C5	108.721
C4	C1	H9	110.211	C4	C8	H21	110.700
C4	C8	H22	110.567	C5	C1	H9	110.211
C5	C7	H19	110.700	C5	C7	H20	110.567
C6	C2	C7	108.721	C6	C2	C8	108.721
C6	C2	H10	110.211	C6	C3	H11	110.700
C6	C3	H12	110.567	C7	C2	C8	108.721
C7	C2	H10	110.211	C7	C5	H15	110.700
C7	C5	H16	110.567	C8	C2	H10	110.211
C8	C4	H13	110.700	C8	C4	H14	110.567
H11	C3	H12	106.819	H13	C4	H14	106.819
H15	C5	H16	106.819	H17	C6	H18	106.819
H19	C7	H20	106.819	H21	C8	H22	106.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-53.138431
Energy at 298.15K	-53.155811
HF Energy	-52.075676
Nuclear repulsion energy	224.675659

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2956	0.00
2	A₁	3083	2938	0.00
3	A₁	3058	2914	0.00
4	A₁	1561	1488	0.00
5	A₁	1384	1318	0.00
6	A₁	1273	1213	0.00
7	A₁	1052	1002	0.00
8	A₁	937	893	0.00
9	A₁	811	773	0.00
10	A₁	629	600	0.00
11	A₁	133	126	0.00
12	A₂	3118	2970	19.63
13	A₂	3080	2934	150.70
14	A₂	3047	2903	44.82
15	A₂	1531	1459	3.52
16	A₂	1383	1318	0.01
17	A₂	1141	1087	0.00
18	A₂	1005	958	1.72
19	A₂	819	780	0.92
20	A₂	760	724	0.46
21	E	3123	2975	95.94
21	E	3123	2975	95.94
22	E	3101	2955	17.07
22	E	3101	2955	17.07
23	E	3060	2915	87.45
23	E	3060	2915	87.45
24	E	3050	2906	5.23
24	E	3050	2906	5.23
25	E	1537	1465	10.53
25	E	1537	1465	10.53
26	E	1519	1447	0.15
26	E	1519	1447	0.15
27	E	1399	1333	0.07
27	E	1399	1333	0.07
28	E	1374	1309	0.06
28	E	1374	1309	0.06
29	E	1340	1277	0.05
29	E	1340	1277	0.05
30	E	1320	1258	2.54
30	E	1320	1258	2.54
31	E	1265	1205	0.67
31	E	1265	1205	0.67
32	E	1152	1098	0.09
32	E	1152	1098	0.09
33	E	1119	1066	0.42
33	E	1119	1066	0.42
34	E	1100	1048	0.25
34	E	1100	1048	0.25
35	E	986	940	0.03
35	E	986	940	0.03
36	E	894	852	1.68
36	E	894	852	1.68
37	E	831	792	1.05
37	E	831	792	1.05
38	E	489	466	0.03
38	E	489	466	0.03
39	E	372	354	0.07
39	E	372	354	0.07
40	E	260	248	0.02
40	E	260	248	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45742.4 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 43583.3 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/CEP-121G*

A	B	C
0.08116	0.07862	0.07862

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.106	1.437	0.769
C4	1.297	-0.627	0.769
C5	-1.191	-0.810	0.769
C6	0.106	1.437	-0.769
C7	-1.297	-0.627	-0.769
C8	1.191	-0.810	-0.769
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.736	2.038	1.177
H12	-1.044	1.936	1.204
H13	1.397	-1.656	1.177
H14	2.199	-0.064	1.204
H15	-2.133	-0.381	1.177
H16	-1.155	-1.872	1.204
H17	-0.736	2.038	-1.177
H18	1.044	1.936	-1.204
H19	-1.397	-1.656	-1.177
H20	-2.199	-0.064	-1.204
H21	2.133	-0.381	-1.177
H22	1.155	-1.872	-1.204

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		2.5898	1.5335	1.5335	1.5335	2.5171	2.5171	2.5171	1.1104	3.7002	2.1697	2.2017	2.1697	2.2017	2.1697	2.2017	3.2871	3.3296	3.2871	3.3296	3.2871	3.3296
C2	2.5898		2.5171	2.5171	2.5171	1.5335	1.5335	1.5335	3.7002	1.1104	3.2871	3.3296	3.2871	3.3296	3.2871	3.3296	2.1697	2.2017	2.1697	2.2017	2.1697	2.2017
C3	1.5335	2.5171		2.4952	2.4952	1.5530	2.8360	3.0163	2.1800	3.4862	1.1120	1.1484	3.4628	2.7848	2.7531	3.4985	2.1322	2.3383	3.8756	3.2448	3.4793	4.0540
C4	1.5335	2.5171	2.4952		2.4952	2.8360	3.0163	1.5530	2.1800	3.4862	2.7531	3.4985	1.1120	1.1484	3.4628	2.7848	3.8756	3.2448	3.4793	4.0540	2.1322	2.3383
C5	1.5335	2.5171	2.4952	2.4952		3.0163	1.5530	2.8360	2.1800	3.4862	3.4628	2.7848	2.7531	3.4985	1.1120	1.1484	3.4793	4.0540	2.1322	2.3383	3.8756	3.2448
C6	2.5171	1.5335	1.5530	2.8360	3.0163		2.4952	2.4952	3.4862	2.1800	2.1322	2.3383	3.8756	3.2448	3.4793	4.0540	1.1120	1.1484	3.4628	2.7848	2.7531	3.4985
C7	2.5171	1.5335	2.8360	3.0163	1.5530	2.4952		2.4952	3.4862	2.1800	3.8756	3.2448	3.4793	4.0540	2.1322	2.3383	2.7531	3.4985	1.1120	1.1484	3.4628	2.7848
C8	2.5171	1.5335	3.0163	1.5530	2.8360	2.4952	2.4952		3.4862	2.1800	3.4793	4.0540	2.1322	2.3383	3.8756	3.2448	3.4628	2.7848	2.7531	3.4985	1.1120	1.1484
H9	1.1104	3.7002	2.1800	2.1800	2.1800	3.4862	3.4862	3.4862		4.8107	2.4905	2.5063	2.4905	2.5063	2.4905	2.5063	4.1866	4.2273	4.1866	4.2273	4.1866	4.2273
H10	3.7002	1.1104	3.4862	3.4862	3.4862	2.1800	2.1800	2.1800	4.8107		4.1866	4.2273	4.1866	4.2273	4.1866	4.2273	2.4905	2.5063	2.4905	2.5063	2.4905	2.5063
H11	2.1697	3.2871	1.1120	2.7531	3.4628	2.1322	3.8756	3.4793	2.4905	4.1866		1.7830	3.7525	2.5610	3.7525	4.3433	2.7766	2.4036	4.8720	4.3248	3.6531	4.5973
H12	2.2017	3.3296	1.1484	3.4985	2.7848	2.3383	3.2448	4.0540	2.5063	4.2273	1.7830		4.3433	3.8103	2.5610	3.8103	2.4036	3.1878	4.3248	3.3376	4.5973	5.0144
H13	2.1697	3.2871	3.4628	1.1120	2.7531	3.8756	3.4793	2.1322	2.4905	4.1866	3.7525	4.3433		1.7830	3.7525	2.5610	4.8720	4.3248	3.6531	4.5973	2.7766	2.4036
H14	2.2017	3.3296	2.7848	1.1484	3.4985	3.2448	4.0540	2.3383	2.5063	4.2273	2.5610	3.8103	1.7830		4.3433	3.8103	4.3248	3.3376	4.5973	5.0144	2.4036	3.1878
H15	2.1697	3.2871	2.7531	3.4628	1.1120	3.4793	2.1322	3.8756	2.4905	4.1866	3.7525	2.5610	3.7525	4.3433		1.7830	3.6531	4.5973	2.7766	2.4036	4.8720	4.3248
H16	2.2017	3.3296	3.4985	2.7848	1.1484	4.0540	2.3383	3.2448	2.5063	4.2273	4.3433	3.8103	2.5610	3.8103	1.7830		4.5973	5.0144	2.4036	3.1878	4.3248	3.3376
H17	3.2871	2.1697	2.1322	3.8756	3.4793	1.1120	2.7531	3.4628	4.1866	2.4905	2.7766	2.4036	4.8720	4.3248	3.6531	4.5973		1.7830	3.7525	2.5610	3.7525	4.3433
H18	3.3296	2.2017	2.3383	3.2448	4.0540	1.1484	3.4985	2.7848	4.2273	2.5063	2.4036	3.1878	4.3248	3.3376	4.5973	5.0144	1.7830		4.3433	3.8103	2.5610	3.8103
H19	3.2871	2.1697	3.8756	3.4793	2.1322	3.4628	1.1120	2.7531	4.1866	2.4905	4.8720	4.3248	3.6531	4.5973	2.7766	2.4036	3.7525	4.3433		1.7830	3.7525	2.5610
H20	3.3296	2.2017	3.2448	4.0540	2.3383	2.7848	1.1484	3.4985	4.2273	2.5063	4.3248	3.3376	4.5973	5.0144	2.4036	3.1878	2.5610	3.8103	1.7830		4.3433	3.8103
H21	3.2871	2.1697	3.4793	2.1322	3.8756	2.7531	3.4628	1.1120	4.1866	2.4905	3.6531	4.5973	2.7766	2.4036	4.8720	4.3248	3.7525	2.5610	3.7525	4.3433		1.7830
H22	3.3296	2.2017	4.0540	2.3383	3.2448	3.4985	2.7848	1.1484	4.2273	2.5063	4.5973	5.0144	2.4036	3.1878	4.3248	3.3376	4.3433	3.8103	2.5610	3.8103	1.7830

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	109.276	C1	C3	H11	109.163
C1	C3	H12	109.524	C1	C4	C8	109.276
C1	C4	H13	109.163	C1	C4	H14	109.524
C1	C5	C7	109.276	C1	C5	H15	109.163
C1	C5	H17	69.983	C2	C6	C3	109.276
C2	C6	H17	109.163	C2	C6	H18	109.524
C2	C7	C5	109.276	C2	C7	H19	109.163
C2	C7	H20	109.524	C2	C8	C4	109.276
C2	C8	H21	109.163	C2	C8	H22	109.524
C3	C1	C4	108.891	C3	C1	C5	108.891
C3	C1	H9	110.046	C3	C6	H17	105.070
C3	C6	H18	119.141	C4	C1	C5	108.891
C4	C1	H9	110.046	C4	C8	H21	105.070
C4	C8	H22	119.141	C5	C1	H9	110.046
C5	C7	H19	105.070	C5	C7	H20	119.141
C6	C2	C7	108.891	C6	C2	C8	108.891
C6	C2	H10	110.046	C6	C3	H11	105.070
C6	C3	H12	119.141	C7	C2	C8	108.891
C7	C2	H10	110.046	C7	C5	H15	105.070
C7	C5	H16	119.141	C8	C2	H10	110.046
C8	C4	H13	105.070	C8	C4	H14	119.141
H11	C3	H12	104.137	H13	C4	H14	104.137
H15	C5	H16	104.137	H17	C6	H18	104.137
H19	C7	H20	104.137	H21	C8	H22	104.137

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/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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