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 CCD/cc-pVDZ

	hartrees
Energy at 0K	-312.339063
Energy at 298.15K	-312.356493
HF Energy	-311.121639
Nuclear repulsion energy	410.953312

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2970	0.00
2	A₁	3093	2959	0.00
3	A₁	3068	2935	0.00
4	A₁	1522	1456	0.00
5	A₁	1383	1323	0.00
6	A₁	1269	1214	0.00
7	A₁	1056	1010	0.00
8	A₁	932	892	0.00
9	A₁	815	780	0.00
10	A₁	639	612	0.00
11	A₁	90	86	0.00
12	A₂	3118	2983	12.15
13	A₂	3090	2956	131.29
14	A₂	3056	2924	36.75
15	A₂	1492	1428	2.06
16	A₂	1387	1327	1.26
17	A₂	1140	1091	0.04
18	A₂	1008	965	0.76
19	A₂	824	788	0.34
20	A₂	775	741	0.02
21	E	3124	2989	82.11
21	E	3124	2989	82.11
22	E	3103	2968	12.31
22	E	3103	2968	12.31
23	E	3070	2937	69.60
23	E	3070	2937	69.60
24	E	3058	2926	4.50
24	E	3058	2926	4.50
25	E	1502	1437	6.65
25	E	1502	1437	6.65
26	E	1480	1416	0.09
26	E	1480	1416	0.09
27	E	1397	1336	0.07
27	E	1397	1336	0.07
28	E	1381	1321	0.05
28	E	1381	1321	0.05
29	E	1342	1284	0.01
29	E	1342	1284	0.01
30	E	1326	1268	1.45
30	E	1326	1268	1.45
31	E	1267	1212	0.37
31	E	1267	1212	0.37
32	E	1162	1111	0.00
32	E	1162	1111	0.00
33	E	1127	1079	0.14
33	E	1127	1079	0.14
34	E	1106	1058	0.11
34	E	1106	1058	0.11
35	E	990	947	0.02
35	E	990	947	0.02
36	E	900	861	0.86
36	E	900	861	0.86
37	E	835	799	0.70
37	E	835	799	0.70
38	E	506	484	0.02
38	E	506	484	0.02
39	E	372	356	0.05
39	E	372	356	0.05
40	E	275	263	0.01
40	E	275	263	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45749.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43768.5 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 CCD/cc-pVDZ

A	B	C
0.08081	0.07812	0.07812

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

Geometric Data calculated at CCD/cc-pVDZ

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	-0.100	1.447	0.773
C4	1.303	-0.637	0.773
C5	-1.203	-0.810	0.773
C6	0.100	1.447	-0.773
C7	-1.303	-0.637	-0.773
C8	1.203	-0.810	-0.773
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.657	2.086	1.265
H12	-1.089	1.865	1.039
H13	1.478	-1.612	1.265
H14	2.160	0.011	1.039
H15	-2.135	-0.474	1.265
H16	-1.070	-1.876	1.039
H17	-0.657	2.086	-1.265
H18	1.089	1.865	-1.039
H19	-1.478	-1.612	-1.265
H20	-2.160	0.011	-1.039
H21	2.135	-0.474	-1.265
H22	1.070	-1.876	-1.039

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		2.6022	1.5438	1.5438	1.5438	2.5308	2.5308	2.5308	1.1053	3.7076	2.1869	2.1754	2.1869	2.1754	2.1869	2.1754	3.3711	3.1841	3.3711	3.1841	3.3711	3.1841
C2	2.6022		2.5308	2.5308	2.5308	1.5438	1.5438	1.5438	3.7076	1.1053	3.3711	3.1841	3.3711	3.1841	3.3711	3.1841	2.1869	2.1754	2.1869	2.1754	2.1869	2.1754
C3	1.5438	2.5308		2.5124	2.5124	1.5583	2.8602	3.0300	2.1847	3.4945	1.1055	1.1066	3.4765	2.6902	2.8412	3.4718	2.2066	2.2068	3.9250	3.0961	3.5824	3.9612
C4	1.5438	2.5308	2.5124		2.5124	2.8602	3.0300	1.5583	2.1847	3.4945	2.8412	3.4718	1.1055	1.1066	3.4765	2.6902	3.9250	3.0961	3.5824	3.9612	2.2066	2.2068
C5	1.5438	2.5308	2.5124	2.5124		3.0300	1.5583	2.8602	2.1847	3.4945	3.4765	2.6902	2.8412	3.4718	1.1055	1.1066	3.5824	3.9612	2.2066	2.2068	3.9250	3.0961
C6	2.5308	1.5438	1.5583	2.8602	3.0300		2.5124	2.5124	3.4945	2.1847	2.2066	2.2068	3.9250	3.0961	3.5824	3.9612	1.1055	1.1066	3.4765	2.6902	2.8412	3.4718
C7	2.5308	1.5438	2.8602	3.0300	1.5583	2.5124		2.5124	3.4945	2.1847	3.9250	3.0961	3.5824	3.9612	2.2066	2.2068	2.8412	3.4718	1.1055	1.1066	3.4765	2.6902
C8	2.5308	1.5438	3.0300	1.5583	2.8602	2.5124	2.5124		3.4945	2.1847	3.5824	3.9612	2.2066	2.2068	3.9250	3.0961	3.4765	2.6902	2.8412	3.4718	1.1055	1.1066
H9	1.1053	3.7076	2.1847	2.1847	2.1847	3.4945	3.4945	3.4945		4.8129	2.4667	2.5562	2.4667	2.5562	2.4667	2.5562	4.2730	4.0661	4.2730	4.0661	4.2730	4.0661
H10	3.7076	1.1053	3.4945	3.4945	3.4945	2.1847	2.1847	2.1847	4.8129		4.2730	4.0661	4.2730	4.0661	4.2730	4.0661	2.4667	2.5562	2.4667	2.5562	2.4667	2.5562
H11	2.1869	3.3711	1.1055	2.8412	3.4765	2.2066	3.9250	3.5824	2.4667	4.2730		1.7747	3.7872	2.5714	3.7872	4.3273	2.8502	2.3540	4.9622	4.1882	3.8899	4.6009
H12	2.1754	3.1841	1.1066	3.4718	2.6902	2.2068	3.0961	3.9612	2.5562	4.0661	1.7747		4.3273	3.7405	2.5714	3.7405	2.3540	3.0105	4.1882	2.9827	4.6009	4.7927
H13	2.1869	3.3711	3.4765	1.1055	2.8412	3.9250	3.5824	2.2066	2.4667	4.2730	3.7872	4.3273		1.7747	3.7872	2.5714	4.9622	4.1882	3.8899	4.6009	2.8502	2.3540
H14	2.1754	3.1841	2.6902	1.1066	3.4718	3.0961	3.9612	2.2068	2.5562	4.0661	2.5714	3.7405	1.7747		4.3273	3.7405	4.1882	2.9827	4.6009	4.7927	2.3540	3.0105
H15	2.1869	3.3711	2.8412	3.4765	1.1055	3.5824	2.2066	3.9250	2.4667	4.2730	3.7872	2.5714	3.7872	4.3273		1.7747	3.8899	4.6009	2.8502	2.3540	4.9622	4.1882
H16	2.1754	3.1841	3.4718	2.6902	1.1066	3.9612	2.2068	3.0961	2.5562	4.0661	4.3273	3.7405	2.5714	3.7405	1.7747		4.6009	4.7927	2.3540	3.0105	4.1882	2.9827
H17	3.3711	2.1869	2.2066	3.9250	3.5824	1.1055	2.8412	3.4765	4.2730	2.4667	2.8502	2.3540	4.9622	4.1882	3.8899	4.6009		1.7747	3.7872	2.5714	3.7872	4.3273
H18	3.1841	2.1754	2.2068	3.0961	3.9612	1.1066	3.4718	2.6902	4.0661	2.5562	2.3540	3.0105	4.1882	2.9827	4.6009	4.7927	1.7747		4.3273	3.7405	2.5714	3.7405
H19	3.3711	2.1869	3.9250	3.5824	2.2066	3.4765	1.1055	2.8412	4.2730	2.4667	4.9622	4.1882	3.8899	4.6009	2.8502	2.3540	3.7872	4.3273		1.7747	3.7872	2.5714
H20	3.1841	2.1754	3.0961	3.9612	2.2068	2.6902	1.1066	3.4718	4.0661	2.5562	4.1882	2.9827	4.6009	4.7927	2.3540	3.0105	2.5714	3.7405	1.7747		4.3273	3.7405
H21	3.3711	2.1869	3.5824	2.2066	3.9250	2.8412	3.4765	1.1055	4.2730	2.4667	3.8899	4.6009	2.8502	2.3540	4.9622	4.1882	3.7872	2.5714	3.7872	4.3273		1.7747
H22	3.1841	2.1754	3.9612	2.2068	3.0961	3.4718	2.6902	1.1066	4.0661	2.5562	4.6009	4.7927	2.3540	3.0105	4.1882	2.9827	4.3273	3.7405	2.5714	3.7405	1.7747

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	109.340	C1	C3	H11	110.173
C1	C3	H12	109.222	C1	C4	C8	109.340
C1	C4	H13	110.173	C1	C4	H14	109.222
C1	C5	C7	109.340	C1	C5	H15	110.173
C1	C5	H17	69.617	C2	C6	C3	109.340
C2	C6	H17	110.173	C2	C6	H18	109.222
C2	C7	C5	109.340	C2	C7	H19	110.173
C2	C7	H20	109.222	C2	C8	C4	109.340
C2	C8	H21	110.173	C2	C8	H22	109.222
C3	C1	C4	108.922	C3	C1	C5	108.922
C3	C1	H9	110.015	C3	C6	H17	110.712
C3	C6	H18	110.662	C4	C1	C5	108.922
C4	C1	H9	110.015	C4	C8	H21	110.712
C4	C8	H22	110.662	C5	C1	H9	110.015
C5	C7	H19	110.712	C5	C7	H20	110.662
C6	C2	C7	108.922	C6	C2	C8	108.922
C6	C2	H10	110.015	C6	C3	H11	110.712
C6	C3	H12	110.662	C7	C2	C8	108.922
C7	C2	H10	110.015	C7	C5	H15	110.712
C7	C5	H16	110.662	C8	C2	H10	110.015
C8	C4	H13	110.712	C8	C4	H14	110.662
H11	C3	H12	106.695	H13	C4	H14	106.695
H15	C5	H16	106.695	H17	C6	H18	106.695
H19	C7	H20	106.695	H21	C8	H22	106.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-312.339063
Energy at 298.15K	-312.356493
HF Energy	-311.121642
Nuclear repulsion energy	410.954935

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2970	0.00
2	A₁	3093	2959	0.00
3	A₁	3068	2935	0.00
4	A₁	1522	1456	0.00
5	A₁	1383	1323	0.00
6	A₁	1269	1214	0.00
7	A₁	1056	1010	0.00
8	A₁	932	892	0.00
9	A₁	815	780	0.00
10	A₁	639	612	0.00
11	A₁	90	86	0.00
12	A₂	3118	2983	12.35
13	A₂	3090	2957	130.41
14	A₂	3056	2924	37.44
15	A₂	1492	1428	2.06
16	A₂	1387	1327	1.27
17	A₂	1140	1091	0.04
18	A₂	1008	965	0.76
19	A₂	824	788	0.33
20	A₂	775	741	0.02
21	E	3124	2989	82.12
21	E	3124	2989	82.12
22	E	3103	2968	12.37
22	E	3103	2968	12.37
23	E	3070	2937	69.54
23	E	3070	2937	69.54
24	E	3058	2926	4.52
24	E	3058	2926	4.52
25	E	1502	1437	6.65
25	E	1502	1437	6.65
26	E	1480	1416	0.09
26	E	1480	1416	0.09
27	E	1397	1336	0.07
27	E	1397	1336	0.07
28	E	1381	1321	0.05
28	E	1381	1321	0.05
29	E	1342	1284	0.01
29	E	1342	1284	0.01
30	E	1326	1268	1.45
30	E	1326	1268	1.45
31	E	1267	1212	0.37
31	E	1267	1212	0.37
32	E	1162	1111	0.00
32	E	1162	1111	0.00
33	E	1127	1079	0.14
33	E	1127	1079	0.14
34	E	1106	1058	0.11
34	E	1106	1058	0.11
35	E	990	947	0.02
35	E	990	947	0.02
36	E	900	861	0.86
36	E	900	861	0.86
37	E	835	799	0.70
37	E	835	799	0.70
38	E	506	484	0.02
38	E	506	484	0.02
39	E	372	356	0.05
39	E	372	356	0.05
40	E	275	263	0.01
40	E	275	263	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45749.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43768.8 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 CCD/cc-pVDZ

A	B	C
0.08081	0.07812	0.07812

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

Geometric Data calculated at CCD/cc-pVDZ

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	-0.104	1.438	0.770
C4	1.298	-0.629	0.770
C5	-1.194	-0.810	0.770
C6	0.104	1.438	-0.770
C7	-1.298	-0.629	-0.770
C8	1.194	-0.810	-0.770
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.740	2.041	1.179
H12	-1.043	1.939	1.205
H13	1.397	-1.661	1.179
H14	2.201	-0.066	1.205
H15	-2.137	-0.379	1.179
H16	-1.157	-1.873	1.205
H17	-0.740	2.041	-1.179
H18	1.043	1.939	-1.205
H19	-1.397	-1.661	-1.179
H20	-2.201	-0.066	-1.205
H21	2.137	-0.379	-1.179
H22	1.157	-1.873	-1.205

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		2.5907	1.5351	1.5351	1.5351	2.5187	2.5187	2.5187	1.1131	3.7038	2.1740	2.2035	2.1740	2.2035	2.1740	2.2035	3.2918	3.3312	3.2918	3.3312	3.2918	3.3312
C2	2.5907		2.5187	2.5187	2.5187	1.5351	1.5351	1.5351	3.7038	1.1131	3.2918	3.3312	3.2918	3.3312	3.2918	3.3312	2.1740	2.2035	2.1740	2.2035	2.1740	2.2035
C3	1.5351	2.5187		2.4980	2.4980	1.5532	2.8403	3.0177	2.1831	3.4900	1.1153	1.1495	3.4687	2.7865	2.7578	3.5018	2.1365	2.3377	3.8831	3.2488	3.4824	4.0563
C4	1.5351	2.5187	2.4980		2.4980	2.8403	3.0177	1.5532	2.1831	3.4900	2.7578	3.5018	1.1153	1.1495	3.4687	2.7865	3.8831	3.2488	3.4824	4.0563	2.1365	2.3377
C5	1.5351	2.5187	2.4980	2.4980		3.0177	1.5532	2.8403	2.1831	3.4900	3.4687	2.7865	2.7578	3.5018	1.1153	1.1495	3.4824	4.0563	2.1365	2.3377	3.8831	3.2488
C6	2.5187	1.5351	1.5532	2.8403	3.0177		2.4980	2.4980	3.4900	2.1831	2.1365	2.3377	3.8831	3.2488	3.4824	4.0563	1.1153	1.1495	3.4687	2.7865	2.7578	3.5018
C7	2.5187	1.5351	2.8403	3.0177	1.5532	2.4980		2.4980	3.4900	2.1831	3.8831	3.2488	3.4824	4.0563	2.1365	2.3377	2.7578	3.5018	1.1153	1.1495	3.4687	2.7865
C8	2.5187	1.5351	3.0177	1.5532	2.8403	2.4980	2.4980		3.4900	2.1831	3.4824	4.0563	2.1365	2.3377	3.8831	3.2488	3.4687	2.7865	2.7578	3.5018	1.1153	1.1495
H9	1.1131	3.7038	2.1831	2.1831	2.1831	3.4900	3.4900	3.4900		4.8170	2.4948	2.5093	2.4948	2.5093	2.4948	2.5093	4.1933	4.2310	4.1933	4.2310	4.1933	4.2310
H10	3.7038	1.1131	3.4900	3.4900	3.4900	2.1831	2.1831	2.1831	4.8170		4.1933	4.2310	4.1933	4.2310	4.1933	4.2310	2.4948	2.5093	2.4948	2.5093	2.4948	2.5093
H11	2.1740	3.2918	1.1153	2.7578	3.4687	2.1365	3.8831	3.4824	2.4948	4.1933		1.7867	3.7601	2.5634	3.7601	4.3495	2.7844	2.4051	4.8823	4.3323	3.6566	4.6014
H12	2.2035	3.3312	1.1495	3.5018	2.7865	2.3377	3.2488	4.0563	2.5093	4.2310	1.7867		4.3495	3.8133	2.5634	3.8133	2.4051	3.1872	4.3322	3.3409	4.6014	5.0175
H13	2.1740	3.2918	3.4687	1.1153	2.7578	3.8831	3.4824	2.1365	2.4948	4.1933	3.7601	4.3495		1.7867	3.7601	2.5634	4.8823	4.3322	3.6566	4.6014	2.7844	2.4051
H14	2.2035	3.3312	2.7865	1.1495	3.5018	3.2488	4.0563	2.3377	2.5093	4.2310	2.5634	3.8133	1.7867		4.3495	3.8133	4.3323	3.3409	4.6014	5.0175	2.4051	3.1872
H15	2.1740	3.2918	2.7578	3.4687	1.1153	3.4824	2.1365	3.8831	2.4948	4.1933	3.7601	2.5634	3.7601	4.3495		1.7867	3.6566	4.6014	2.7844	2.4051	4.8823	4.3323
H16	2.2035	3.3312	3.5018	2.7865	1.1495	4.0563	2.3377	3.2488	2.5093	4.2310	4.3495	3.8133	2.5634	3.8133	1.7867		4.6014	5.0175	2.4051	3.1872	4.3323	3.3409
H17	3.2918	2.1740	2.1365	3.8831	3.4824	1.1153	2.7578	3.4687	4.1933	2.4948	2.7844	2.4051	4.8823	4.3323	3.6566	4.6014		1.7867	3.7601	2.5634	3.7601	4.3495
H18	3.3312	2.2035	2.3377	3.2488	4.0563	1.1495	3.5018	2.7865	4.2310	2.5093	2.4051	3.1872	4.3322	3.3409	4.6014	5.0175	1.7867		4.3495	3.8133	2.5634	3.8133
H19	3.2918	2.1740	3.8831	3.4824	2.1365	3.4687	1.1153	2.7578	4.1933	2.4948	4.8823	4.3322	3.6566	4.6014	2.7844	2.4051	3.7601	4.3495		1.7867	3.7601	2.5634
H20	3.3312	2.2035	3.2488	4.0563	2.3377	2.7865	1.1495	3.5018	4.2310	2.5093	4.3323	3.3409	4.6014	5.0175	2.4051	3.1872	2.5634	3.8133	1.7867		4.3495	3.8133
H21	3.2918	2.1740	3.4824	2.1365	3.8831	2.7578	3.4687	1.1153	4.1933	2.4948	3.6566	4.6014	2.7844	2.4051	4.8823	4.3323	3.7601	2.5634	3.7601	4.3495		1.7867
H22	3.3312	2.2035	4.0563	2.3377	3.2488	3.5018	2.7865	1.1495	4.2310	2.5093	4.6014	5.0175	2.4051	3.1872	4.3323	3.3409	4.3495	3.8133	2.5634	3.8133	1.7867

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	109.286	C1	C3	H11	109.198
C1	C3	H12	109.493	C1	C4	C8	109.286
C1	C4	H13	109.198	C1	C4	H14	109.493
C1	C5	C7	109.286	C1	C5	H15	109.198
C1	C5	H17	70.050	C2	C6	C3	109.286
C2	C6	H17	109.198	C2	C6	H18	109.493
C2	C7	C5	109.286	C2	C7	H19	109.198
C2	C7	H20	109.493	C2	C8	C4	109.286
C2	C8	H21	109.198	C2	C8	H22	109.493
C3	C1	C4	108.906	C3	C1	C5	108.906
C3	C1	H9	110.031	C3	C6	H17	105.199
C3	C6	H18	118.999	C4	C1	C5	108.906
C4	C1	H9	110.031	C4	C8	H21	105.199
C4	C8	H22	118.999	C5	C1	H9	110.031
C5	C7	H19	105.199	C5	C7	H20	118.999
C6	C2	C7	108.906	C6	C2	C8	108.906
C6	C2	H10	110.031	C6	C3	H11	105.199
C6	C3	H12	118.999	C7	C2	C8	108.906
C7	C2	H10	110.031	C7	C5	H15	105.199
C7	C5	H16	118.999	C8	C2	H10	110.031
C8	C4	H13	105.199	C8	C4	H14	118.999
H11	C3	H12	104.156	H13	C4	H14	104.156
H15	C5	H16	104.156	H17	C6	H18	104.156
H19	C7	H20	104.156	H21	C8	H22	104.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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