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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-313.346625
Energy at 298.15K	-313.363838
HF Energy	-313.346625
Nuclear repulsion energy	411.713791

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2947	0.00
2	A₁	3048	2942	0.00
3	A₁	3024	2918	0.00
4	A₁	1533	1479	0.00
5	A₁	1356	1309	0.00
6	A₁	1266	1222	0.00
7	A₁	1033	997	0.00
8	A₁	915	883	0.00
9	A₁	789	762	0.00
10	A₁	621	599	0.00
11	A₁	70	68	0.00
12	A₂	3073	2966	2.26
13	A₂	3041	2934	201.48
14	A₂	3016	2910	16.81
15	A₂	1508	1455	0.30
16	A₂	1377	1328	3.25
17	A₂	1127	1087	0.01
18	A₂	985	951	0.59
19	A₂	802	774	0.28
20	A₂	786	759	0.05
21	E	3080	2972	104.39
21	E	3080	2972	104.40
22	E	3054	2947	4.12
22	E	3054	2947	4.11
23	E	3033	2927	94.63
23	E	3033	2927	94.61
24	E	3020	2914	0.89
24	E	3020	2914	0.89
25	E	1510	1458	3.30
25	E	1510	1458	3.30
26	E	1492	1440	0.01
26	E	1492	1440	0.01
27	E	1385	1337	0.92
27	E	1385	1337	0.92
28	E	1352	1304	0.03
28	E	1352	1304	0.03
29	E	1333	1287	0.01
29	E	1333	1287	0.01
30	E	1296	1251	2.05
30	E	1296	1251	2.04
31	E	1258	1214	0.06
31	E	1258	1214	0.06
32	E	1151	1111	0.00
32	E	1151	1111	0.00
33	E	1115	1076	0.02
33	E	1115	1076	0.02
34	E	1067	1030	0.03
34	E	1067	1030	0.03
35	E	968	934	0.00
35	E	968	934	0.00
36	E	878	847	1.02
36	E	878	847	1.02
37	E	826	797	0.72
37	E	826	797	0.72
38	E	492	474	0.01
38	E	492	474	0.01
39	E	357	344	0.03
39	E	357	344	0.03
40	E	267	258	0.00
40	E	267	258	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45143.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43563.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.08104	0.07813	0.07813

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
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	2.401
H10	0.000	0.000	-2.401
H11	0.736	2.036	1.174
H12	-1.042	1.935	1.204
H13	1.395	-1.656	1.174
H14	2.197	-0.065	1.204
H15	-2.132	-0.380	1.174
H16	-1.155	-1.870	1.204
H17	-0.736	2.036	-1.174
H18	1.042	1.935	-1.204
H19	-1.395	-1.656	-1.174
H20	-2.197	-0.065	-1.204
H21	2.132	-0.380	-1.174
H22	1.155	-1.870	-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		2.5836	1.5321	1.5321	1.5321	2.5127	2.5127	2.5127	1.1089	3.6925	2.1685	2.2000	2.1685	2.2000	2.1685	2.2000	3.2816	3.3256	3.2816	3.3256	3.2816	3.3256
C2	2.5836		2.5127	2.5127	2.5127	1.5321	1.5321	1.5321	3.6925	1.1089	3.2816	3.3256	3.2816	3.3256	3.2816	3.3256	2.1685	2.2000	2.1685	2.2000	2.1685	2.2000
C3	1.5321	2.5127		2.4934	2.4934	1.5495	2.8335	3.0124	2.1771	3.4800	1.1108	1.1480	3.4603	2.7828	2.7514	3.4961	2.1281	2.3349	3.8719	3.2427	3.4744	4.0502
C4	1.5321	2.5127	2.4934		2.4934	2.8335	3.0124	1.5495	2.1771	3.4800	2.7514	3.4961	1.1108	1.1480	3.4603	2.7828	3.8719	3.2427	3.4744	4.0502	2.1281	2.3349
C5	1.5321	2.5127	2.4934	2.4934		3.0124	1.5495	2.8335	2.1771	3.4800	3.4603	2.7828	2.7514	3.4961	1.1108	1.1480	3.4744	4.0502	2.1281	2.3349	3.8719	3.2427
C6	2.5127	1.5321	1.5495	2.8335	3.0124		2.4934	2.4934	3.4800	2.1771	2.1281	2.3349	3.8719	3.2427	3.4744	4.0502	1.1108	1.1480	3.4603	2.7828	2.7514	3.4961
C7	2.5127	1.5321	2.8335	3.0124	1.5495	2.4934		2.4934	3.4800	2.1771	3.8719	3.2427	3.4744	4.0502	2.1281	2.3349	2.7514	3.4961	1.1108	1.1480	3.4603	2.7828
C8	2.5127	1.5321	3.0124	1.5495	2.8335	2.4934	2.4934		3.4800	2.1771	3.4744	4.0502	2.1281	2.3349	3.8719	3.2427	3.4603	2.7828	2.7514	3.4961	1.1108	1.1480
H9	1.1089	3.6925	2.1771	2.1771	2.1771	3.4800	3.4800	3.4800		4.8015	2.4886	2.5031	2.4886	2.5031	2.4886	2.5031	4.1794	4.2218	4.1794	4.2218	4.1794	4.2218
H10	3.6925	1.1089	3.4800	3.4800	3.4800	2.1771	2.1771	2.1771	4.8015		4.1794	4.2218	4.1794	4.2218	4.1794	4.2218	2.4886	2.5031	2.4886	2.5031	2.4886	2.5031
H11	2.1685	3.2816	1.1108	2.7514	3.4603	2.1281	3.8719	3.4744	2.4886	4.1794		1.7816	3.7503	2.5596	3.7503	4.3404	2.7717	2.3994	4.8670	4.3214	3.6471	4.5924
H12	2.2000	3.3256	1.1480	3.4961	2.7828	2.3349	3.2427	4.0502	2.5031	4.2218	1.7816		4.3404	3.8075	2.5596	3.8075	2.3994	3.1842	4.3214	3.3363	4.5924	5.0107
H13	2.1685	3.2816	3.4603	1.1108	2.7514	3.8719	3.4744	2.1281	2.4886	4.1794	3.7503	4.3404		1.7816	3.7503	2.5596	4.8670	4.3214	3.6471	4.5924	2.7717	2.3994
H14	2.2000	3.3256	2.7828	1.1480	3.4961	3.2427	4.0502	2.3349	2.5031	4.2218	2.5596	3.8075	1.7816		4.3404	3.8075	4.3214	3.3363	4.5924	5.0107	2.3994	3.1842
H15	2.1685	3.2816	2.7514	3.4603	1.1108	3.4744	2.1281	3.8719	2.4886	4.1794	3.7503	2.5596	3.7503	4.3404		1.7816	3.6471	4.5924	2.7717	2.3994	4.8670	4.3214
H16	2.2000	3.3256	3.4961	2.7828	1.1480	4.0502	2.3349	3.2427	2.5031	4.2218	4.3404	3.8075	2.5596	3.8075	1.7816		4.5924	5.0107	2.3994	3.1842	4.3214	3.3363
H17	3.2816	2.1685	2.1281	3.8719	3.4744	1.1108	2.7514	3.4603	4.1794	2.4886	2.7717	2.3994	4.8670	4.3214	3.6471	4.5924		1.7816	3.7503	2.5596	3.7503	4.3404
H18	3.3256	2.2000	2.3349	3.2427	4.0502	1.1480	3.4961	2.7828	4.2218	2.5031	2.3994	3.1842	4.3214	3.3363	4.5924	5.0107	1.7816		4.3404	3.8075	2.5596	3.8075
H19	3.2816	2.1685	3.8719	3.4744	2.1281	3.4603	1.1108	2.7514	4.1794	2.4886	4.8670	4.3214	3.6471	4.5924	2.7717	2.3994	3.7503	4.3404		1.7816	3.7503	2.5596
H20	3.3256	2.2000	3.2427	4.0502	2.3349	2.7828	1.1480	3.4961	4.2218	2.5031	4.3214	3.3363	4.5924	5.0107	2.3994	3.1842	2.5596	3.8075	1.7816		4.3404	3.8075
H21	3.2816	2.1685	3.4744	2.1281	3.8719	2.7514	3.4603	1.1108	4.1794	2.4886	3.6471	4.5924	2.7717	2.3994	4.8670	4.3214	3.7503	2.5596	3.7503	4.3404		1.7816
H22	3.3256	2.2000	4.0502	2.3349	3.2427	3.4961	2.7828	1.1480	4.2218	2.5031	4.5924	5.0107	2.3994	3.1842	4.3214	3.3363	4.3404	3.8075	2.5596	3.8075	1.7816

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	109.251	C1	C3	H11	109.231
C1	C3	H12	109.513	C1	C4	C8	109.251
C1	C4	H13	109.231	C1	C4	H14	109.513
C1	C5	C7	109.251	C1	C5	H15	109.231
C1	C5	H17	69.950	C2	C6	C3	109.251
C2	C6	H17	109.231	C2	C6	H18	109.513
C2	C7	C5	109.251	C2	C7	H19	109.231
C2	C7	H20	109.513	C2	C8	C4	109.251
C2	C8	H21	109.231	C2	C8	H22	109.513
C3	C1	C4	108.927	C3	C1	C5	108.927
C3	C1	H9	110.011	C3	C6	H17	105.054
C3	C6	H18	119.150	C4	C1	C5	108.927
C4	C1	H9	110.011	C4	C8	H21	105.055
C4	C8	H22	119.150	C5	C1	H9	110.011
C5	C7	H19	105.054	C5	C7	H20	119.150
C6	C2	C7	108.927	C6	C2	C8	108.927
C6	C2	H10	110.011	C6	C3	H11	105.054
C6	C3	H12	119.150	C7	C2	C8	108.927
C7	C2	H10	110.011	C7	C5	H15	105.055
C7	C5	H16	119.150	C8	C2	H10	110.011
C8	C4	H13	105.054	C8	C4	H14	119.150
H11	C3	H12	104.121	H13	C4	H14	104.121
H15	C5	H16	104.121	H17	C6	H18	104.121
H19	C7	H20	104.121	H21	C8	H22	104.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-313.346624
Energy at 298.15K	-313.363842
HF Energy	-313.346624
Nuclear repulsion energy	411.713359

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2948	0.00
2	A₁	3048	2941	0.00
3	A₁	3024	2918	0.00
4	A₁	1533	1479	0.00
5	A₁	1356	1309	0.00
6	A₁	1266	1222	0.00
7	A₁	1034	997	0.00
8	A₁	915	883	0.00
9	A₁	789	762	0.00
10	A₁	621	599	0.00
11	A₁	72	70	0.00
12	A₂	3073	2965	2.97
13	A₂	3041	2935	198.57
14	A₂	3016	2910	18.98
15	A₂	1508	1455	0.30
16	A₂	1377	1328	3.23
17	A₂	1127	1087	0.01
18	A₂	986	951	0.59
19	A₂	802	774	0.28
20	A₂	786	758	0.05
21	E	3079	2971	104.05
21	E	3079	2971	104.07
22	E	3054	2947	5.52
22	E	3054	2947	5.52
23	E	3033	2926	93.29
23	E	3033	2926	93.31
24	E	3020	2914	1.15
24	E	3020	2914	1.14
25	E	1511	1458	3.30
25	E	1511	1458	3.30
26	E	1492	1440	0.01
26	E	1492	1440	0.01
27	E	1385	1337	0.92
27	E	1385	1337	0.92
28	E	1352	1304	0.03
28	E	1352	1304	0.03
29	E	1333	1287	0.01
29	E	1333	1287	0.01
30	E	1296	1251	2.05
30	E	1296	1251	2.05
31	E	1258	1214	0.06
31	E	1258	1214	0.06
32	E	1151	1111	0.00
32	E	1151	1111	0.00
33	E	1115	1076	0.02
33	E	1115	1076	0.02
34	E	1067	1030	0.03
34	E	1067	1030	0.03
35	E	967	933	0.00
35	E	967	933	0.00
36	E	878	847	1.02
36	E	878	847	1.02
37	E	826	797	0.72
37	E	826	797	0.72
38	E	492	474	0.01
38	E	492	474	0.01
39	E	357	344	0.03
39	E	357	344	0.03
40	E	267	258	0.00
40	E	267	258	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45145.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43565.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.08102	0.07814	0.07814

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

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	-0.075	1.443	0.772
C4	1.287	-0.656	0.772
C5	-1.212	-0.787	0.772
C6	0.075	1.443	-0.772
C7	-1.287	-0.656	-0.772
C8	1.212	-0.787	-0.772
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.756	2.029	1.200
H12	-0.994	1.936	1.151
H13	1.379	-1.669	1.200
H14	2.174	-0.107	1.151
H15	-2.135	-0.360	1.200
H16	-1.179	-1.829	1.151
H17	-0.756	2.029	-1.200
H18	0.994	1.936	-1.151
H19	-1.379	-1.669	-1.200
H20	-2.174	-0.107	-1.151
H21	2.135	-0.360	-1.200
H22	1.179	-1.829	-1.151

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		2.5974	1.5377	1.5377	1.5377	2.5252	2.5252	2.5252	1.0996	3.6970	2.1672	2.1814	2.1672	2.1814	2.1672	2.1814	3.3064	3.2765	3.3064	3.2765	3.3064	3.2765
C2	2.5974		2.5252	2.5252	2.5252	1.5377	1.5377	1.5377	3.6970	1.0996	3.3064	3.2765	3.3064	3.2765	3.3064	3.2765	2.1672	2.1814	2.1672	2.1814	2.1672	2.1814
C3	1.5377	2.5252		2.5026	2.5026	1.5520	2.8742	3.0023	2.1752	3.4843	1.1033	1.1094	3.4615	2.7573	2.7703	3.4739	2.1674	2.2550	3.9083	3.2407	3.4678	3.9972
C4	1.5377	2.5252	2.5026		2.5026	2.8742	3.0023	1.5520	2.1752	3.4843	2.7703	3.4739	1.1033	1.1094	3.4615	2.7573	3.9083	3.2407	3.4678	3.9972	2.1674	2.2550
C5	1.5377	2.5252	2.5026	2.5026		3.0023	1.5520	2.8742	2.1752	3.4843	3.4615	2.7573	2.7703	3.4739	1.1033	1.1094	3.4678	3.9972	2.1674	2.2550	3.9083	3.2407
C6	2.5252	1.5377	1.5520	2.8742	3.0023		2.5026	2.5026	3.4843	2.1752	2.1674	2.2550	3.9083	3.2407	3.4678	3.9972	1.1033	1.1094	3.4615	2.7573	2.7703	3.4739
C7	2.5252	1.5377	2.8742	3.0023	1.5520	2.5026		2.5026	3.4843	2.1752	3.9083	3.2407	3.4678	3.9972	2.1674	2.2550	2.7703	3.4739	1.1033	1.1094	3.4615	2.7573
C8	2.5252	1.5377	3.0023	1.5520	2.8742	2.5026	2.5026		3.4843	2.1752	3.4678	3.9972	2.1674	2.2550	3.9083	3.2407	3.4615	2.7573	2.7703	3.4739	1.1033	1.1094
H9	1.0996	3.6970	2.1752	2.1752	2.1752	3.4843	3.4843	3.4843		4.7966	2.4743	2.5086	2.4743	2.5086	2.4743	2.5086	4.1996	4.1631	4.1996	4.1631	4.1996	4.1631
H10	3.6970	1.0996	3.4843	3.4843	3.4843	2.1752	2.1752	2.1752	4.7966		4.1996	4.1631	4.1996	4.1631	4.1996	4.1631	2.4743	2.5086	2.4743	2.5086	2.4743	2.5086
H11	2.1672	3.3064	1.1033	2.7703	3.4615	2.1674	3.9083	3.4678	2.4743	4.1996		1.7534	3.7498	2.5638	3.7498	4.3163	2.8370	2.3648	4.8983	4.3208	3.6564	4.5375
H12	2.1814	3.2765	1.1094	3.4739	2.7573	2.2550	3.2407	3.9972	2.5086	4.1631	1.7534		4.3163	3.7695	2.5638	3.7695	2.3648	3.0415	4.3208	3.2953	4.5375	4.9189
H13	2.1672	3.3064	3.4615	1.1033	2.7703	3.9083	3.4678	2.1674	2.4743	4.1996	3.7498	4.3163		1.7534	3.7498	2.5638	4.8983	4.3208	3.6564	4.5375	2.8370	2.3648
H14	2.1814	3.2765	2.7573	1.1094	3.4739	3.2407	3.9972	2.2550	2.5086	4.1631	2.5638	3.7695	1.7534		4.3163	3.7695	4.3208	3.2953	4.5375	4.9189	2.3648	3.0415
H15	2.1672	3.3064	2.7703	3.4615	1.1033	3.4678	2.1674	3.9083	2.4743	4.1996	3.7498	2.5638	3.7498	4.3163		1.7534	3.6564	4.5375	2.8370	2.3648	4.8983	4.3208
H16	2.1814	3.2765	3.4739	2.7573	1.1094	3.9972	2.2550	3.2407	2.5086	4.1631	4.3163	3.7695	2.5638	3.7695	1.7534		4.5375	4.9189	2.3648	3.0415	4.3208	3.2953
H17	3.3064	2.1672	2.1674	3.9083	3.4678	1.1033	2.7703	3.4615	4.1996	2.4743	2.8370	2.3648	4.8983	4.3208	3.6564	4.5375		1.7534	3.7498	2.5638	3.7498	4.3163
H18	3.2765	2.1814	2.2550	3.2407	3.9972	1.1094	3.4739	2.7573	4.1631	2.5086	2.3648	3.0415	4.3208	3.2953	4.5375	4.9189	1.7534		4.3163	3.7695	2.5638	3.7695
H19	3.3064	2.1672	3.9083	3.4678	2.1674	3.4615	1.1033	2.7703	4.1996	2.4743	4.8983	4.3208	3.6564	4.5375	2.8370	2.3648	3.7498	4.3163		1.7534	3.7498	2.5638
H20	3.2765	2.1814	3.2407	3.9972	2.2550	2.7573	1.1094	3.4739	4.1631	2.5086	4.3208	3.2953	4.5375	4.9189	2.3648	3.0415	2.5638	3.7695	1.7534		4.3163	3.7695
H21	3.3064	2.1672	3.4678	2.1674	3.9083	2.7703	3.4615	1.1033	4.1996	2.4743	3.6564	4.5375	2.8370	2.3648	4.8983	4.3208	3.7498	2.5638	3.7498	4.3163		1.7534
H22	3.2765	2.1814	3.9972	2.2550	3.2407	3.4739	2.7573	1.1094	4.1631	2.5086	4.5375	4.9189	2.3648	3.0415	4.3208	3.2953	4.3163	3.7695	2.5638	3.7695	1.7534

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	109.630	C1	C3	H11	109.182
C1	C3	H12	109.925	C1	C4	C8	109.630
C1	C4	H13	109.182	C1	C4	H14	109.925
C1	C5	C7	109.630	C1	C5	H15	109.182
C1	C5	H17	71.080	C2	C6	C3	109.630
C2	C6	H17	109.182	C2	C6	H18	109.925
C2	C7	C5	109.630	C2	C7	H19	109.182
C2	C7	H20	109.925	C2	C8	C4	109.630
C2	C8	H21	109.182	C2	C8	H22	109.925
C3	C1	C4	108.920	C3	C1	C5	108.920
C3	C1	H9	110.017	C3	C6	H17	108.239
C3	C6	H18	114.819	C4	C1	C5	108.920
C4	C1	H9	110.017	C4	C8	H21	108.239
C4	C8	H22	114.819	C5	C1	H9	110.017
C5	C7	H19	108.239	C5	C7	H20	114.819
C6	C2	C7	108.920	C6	C2	C8	108.920
C6	C2	H10	110.017	C6	C3	H11	108.239
C6	C3	H12	114.819	C7	C2	C8	108.920
C7	C2	H10	110.017	C7	C5	H15	108.239
C7	C5	H16	114.819	C8	C2	H10	110.017
C8	C4	H13	108.239	C8	C4	H14	114.819
H11	C3	H12	104.827	H13	C4	H14	104.827
H15	C5	H16	104.827	H17	C6	H18	104.827
H19	C7	H20	104.827	H21	C8	H22	104.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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