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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-312.434517
Energy at 298.15K	-312.451965
HF Energy	-311.137303
Nuclear repulsion energy	414.619819

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2968	0.00
2	A₁	3118	2945	0.00
3	A₁	3098	2926	0.00
4	A₁	1543	1457	0.00
5	A₁	1370	1294	0.00
6	A₁	1279	1208	0.00
7	A₁	1060	1001	0.00
8	A₁	938	886	0.00
9	A₁	820	775	0.00
10	A₁	629	595	0.00
11	A₁	119	112	0.00
12	A₂	3158	2983	7.64
13	A₂	3115	2942	98.10
14	A₂	3089	2918	22.16
15	A₂	1514	1430	1.85
16	A₂	1385	1308	0.14
17	A₂	1147	1083	0.04
18	A₂	1006	950	0.58
19	A₂	830	784	0.60
20	A₂	770	728	0.24
21	E	3163	2987	52.19
21	E	3163	2987	52.19
22	E	3143	2968	8.60
22	E	3143	2968	8.60
23	E	3101	2929	52.81
23	E	3101	2929	52.81
24	E	3093	2921	2.97
24	E	3093	2921	2.97
25	E	1521	1436	6.85
25	E	1521	1436	6.85
26	E	1504	1420	0.08
26	E	1504	1420	0.08
27	E	1397	1319	0.02
27	E	1397	1319	0.02
28	E	1375	1299	0.08
28	E	1375	1299	0.08
29	E	1343	1268	0.08
29	E	1343	1268	0.08
30	E	1318	1245	1.89
30	E	1318	1245	1.89
31	E	1273	1202	0.62
31	E	1273	1202	0.62
32	E	1158	1094	0.11
32	E	1158	1094	0.11
33	E	1131	1069	0.27
33	E	1131	1069	0.27
34	E	1104	1043	0.13
34	E	1104	1043	0.13
35	E	996	940	0.06
35	E	996	940	0.06
36	E	907	856	1.03
36	E	907	856	1.03
37	E	840	794	1.18
37	E	840	794	1.18
38	E	498	470	0.08
38	E	498	470	0.08
39	E	366	346	0.00
39	E	366	346	0.00
40	E	275	260	0.01
40	E	275	260	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46068.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 43512.1 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 MP2/6-31G(2df,p)

A	B	C
0.08219	0.07959	0.07959

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

Geometric Data calculated at MP2/6-31G(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	-0.125	1.433	0.764
C4	1.304	-0.608	0.764
C5	-1.179	-0.825	0.764
C6	0.125	1.433	-0.764
C7	-1.304	-0.608	-0.764
C8	1.179	-0.825	-0.764
H9	0.000	0.000	2.386
H10	0.000	0.000	-2.386
H11	0.587	2.089	1.272
H12	-1.125	1.816	0.990
H13	1.516	-1.552	1.272
H14	2.135	0.066	0.990
H15	-2.102	-0.537	1.272
H16	-1.010	-1.882	0.990
H17	-0.587	2.089	-1.272
H18	1.125	1.816	-0.990
H19	-1.516	-1.552	-1.272
H20	-2.135	0.066	-0.990
H21	2.102	-0.537	-1.272
H22	1.010	-1.882	-0.990

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		2.5845	1.5328	1.5328	1.5328	2.5093	2.5093	2.5093	1.0935	3.6780	2.1699	2.1576	2.1699	2.1576	2.1699	2.1576	3.3588	3.1263	3.3588	3.1263	3.3588	3.1263
C2	2.5845		2.5093	2.5093	2.5093	1.5328	1.5328	1.5328	3.6780	1.0935	3.3588	3.1263	3.3588	3.1263	3.3588	3.1263	2.1699	2.1576	2.1699	2.1576	2.1699	2.1576
C3	1.5328	2.5093		2.4921	2.4921	1.5477	2.8087	3.0223	2.1683	3.4624	1.0932	1.0942	3.4449	2.6516	2.8368	3.4392	2.1875	2.1877	3.8718	2.9973	3.6037	3.9191
C4	1.5328	2.5093	2.4921		2.4921	2.8087	3.0223	1.5477	2.1683	3.4624	2.8368	3.4392	1.0932	1.0942	3.4449	2.6516	3.8718	2.9973	3.6037	3.9191	2.1875	2.1877
C5	1.5328	2.5093	2.4921	2.4921		3.0223	1.5477	2.8087	2.1683	3.4624	3.4449	2.6516	2.8368	3.4392	1.0932	1.0942	3.6037	3.9191	2.1875	2.1877	3.8718	2.9973
C6	2.5093	1.5328	1.5477	2.8087	3.0223		2.4921	2.4921	3.4624	2.1683	2.1875	2.1877	3.8718	2.9973	3.6037	3.9191	1.0932	1.0942	3.4449	2.6516	2.8368	3.4392
C7	2.5093	1.5328	2.8087	3.0223	1.5477	2.4921		2.4921	3.4624	2.1683	3.8718	2.9973	3.6037	3.9191	2.1875	2.1877	2.8368	3.4392	1.0932	1.0942	3.4449	2.6516
C8	2.5093	1.5328	3.0223	1.5477	2.8087	2.4921	2.4921		3.4624	2.1683	3.6037	3.9191	2.1875	2.1877	3.8718	2.9973	3.4449	2.6516	2.8368	3.4392	1.0932	1.0942
H9	1.0935	3.6780	2.1683	2.1683	2.1683	3.4624	3.4624	3.4624		4.7715	2.4391	2.5518	2.4391	2.5518	2.4391	2.5518	4.2526	3.9951	4.2526	3.9951	4.2526	3.9951
H10	3.6780	1.0935	3.4624	3.4624	3.4624	2.1683	2.1683	2.1683	4.7715		4.2526	3.9951	4.2526	3.9951	4.2526	3.9951	2.4391	2.5518	2.4391	2.5518	2.4391	2.5518
H11	2.1699	3.3588	1.0932	2.8368	3.4449	2.1875	3.8718	3.6037	2.4391	4.2526		1.7560	3.7583	2.5631	3.7583	4.2897	2.8009	2.3411	4.9142	4.0762	3.9574	4.5900
H12	2.1576	3.1263	1.0942	3.4392	2.6516	2.1877	2.9973	3.9191	2.5518	3.9951	1.7560		4.2897	3.7003	2.5631	3.7003	2.3411	2.9976	4.0762	2.8291	4.5900	4.7075
H13	2.1699	3.3588	3.4449	1.0932	2.8368	3.8718	3.6037	2.1875	2.4391	4.2526	3.7583	4.2897		1.7560	3.7583	2.5631	4.9142	4.0762	3.9574	4.5900	2.8009	2.3411
H14	2.1576	3.1263	2.6516	1.0942	3.4392	2.9973	3.9191	2.1877	2.5518	3.9951	2.5631	3.7003	1.7560		4.2897	3.7003	4.0762	2.8291	4.5900	4.7075	2.3411	2.9976
H15	2.1699	3.3588	2.8368	3.4449	1.0932	3.6037	2.1875	3.8718	2.4391	4.2526	3.7583	2.5631	3.7583	4.2897		1.7560	3.9574	4.5900	2.8009	2.3411	4.9142	4.0762
H16	2.1576	3.1263	3.4392	2.6516	1.0942	3.9191	2.1877	2.9973	2.5518	3.9951	4.2897	3.7003	2.5631	3.7003	1.7560		4.5900	4.7075	2.3411	2.9976	4.0762	2.8291
H17	3.3588	2.1699	2.1875	3.8718	3.6037	1.0932	2.8368	3.4449	4.2526	2.4391	2.8009	2.3411	4.9142	4.0762	3.9574	4.5900		1.7560	3.7583	2.5631	3.7583	4.2897
H18	3.1263	2.1576	2.1877	2.9973	3.9191	1.0942	3.4392	2.6516	3.9951	2.5518	2.3411	2.9976	4.0762	2.8291	4.5900	4.7075	1.7560		4.2897	3.7003	2.5631	3.7003
H19	3.3588	2.1699	3.8718	3.6037	2.1875	3.4449	1.0932	2.8368	4.2526	2.4391	4.9142	4.0762	3.9574	4.5900	2.8009	2.3411	3.7583	4.2897		1.7560	3.7583	2.5631
H20	3.1263	2.1576	2.9973	3.9191	2.1877	2.6516	1.0942	3.4392	3.9951	2.5518	4.0762	2.8291	4.5900	4.7075	2.3411	2.9976	2.5631	3.7003	1.7560		4.2897	3.7003
H21	3.3588	2.1699	3.6037	2.1875	3.8718	2.8368	3.4449	1.0932	4.2526	2.4391	3.9574	4.5900	2.8009	2.3411	4.9142	4.0762	3.7583	2.5631	3.7583	4.2897		1.7560
H22	3.1263	2.1576	3.9191	2.1877	2.9973	3.4392	2.6516	1.0942	3.9951	2.5518	4.5900	4.7075	2.3411	2.9976	4.0762	2.8291	4.2897	3.7003	2.5631	3.7003	1.7560

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	109.090	C1	C3	H11	110.325
C1	C3	H12	109.294	C1	C4	C8	109.090
C1	C4	H13	110.325	C1	C4	H14	109.294
C1	C5	C7	109.090	C1	C5	H15	110.325
C1	C5	H17	68.472	C2	C6	C3	109.090
C2	C6	H17	110.325	C2	C6	H18	109.294
C2	C7	C5	109.090	C2	C7	H19	110.325
C2	C7	H20	109.294	C2	C8	C4	109.090
C2	C8	H21	110.325	C2	C8	H22	109.294
C3	C1	C4	108.760	C3	C1	C5	108.760
C3	C1	H9	110.174	C3	C6	H17	110.677
C3	C6	H18	110.635	C4	C1	C5	108.760
C4	C1	H9	110.174	C4	C8	H21	110.677
C4	C8	H22	110.635	C5	C1	H9	110.174
C5	C7	H19	110.677	C5	C7	H20	110.635
C6	C2	C7	108.760	C6	C2	C8	108.760
C6	C2	H10	110.174	C6	C3	H11	110.677
C6	C3	H12	110.635	C7	C2	C8	108.760
C7	C2	H10	110.174	C7	C5	H15	110.677
C7	C5	H16	110.635	C8	C2	H10	110.174
C8	C4	H13	110.677	C8	C4	H14	110.635
H11	C3	H12	106.795	H13	C4	H14	106.795
H15	C5	H16	106.795	H17	C6	H18	106.795
H19	C7	H20	106.795	H21	C8	H22	106.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-312.434517
Energy at 298.15K	-312.451966
HF Energy	-311.137292
Nuclear repulsion energy	414.621144

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2968	0.00
2	A₁	3118	2945	0.00
3	A₁	3097	2925	0.00
4	A₁	1543	1457	0.00
5	A₁	1370	1294	0.00
6	A₁	1279	1208	0.00
7	A₁	1060	1001	0.00
8	A₁	938	886	0.00
9	A₁	820	775	0.00
10	A₁	629	594	0.00
11	A₁	119	113	0.00
12	A₂	3158	2983	7.70
13	A₂	3115	2942	98.28
14	A₂	3089	2918	22.14
15	A₂	1514	1430	1.86
16	A₂	1385	1308	0.14
17	A₂	1147	1083	0.04
18	A₂	1006	950	0.58
19	A₂	830	784	0.60
20	A₂	771	728	0.24
21	E	3162	2987	52.66
21	E	3162	2987	52.66
22	E	3142	2968	8.52
22	E	3142	2968	8.52
23	E	3101	2929	52.70
23	E	3101	2929	52.70
24	E	3093	2921	2.94
24	E	3093	2921	2.94
25	E	1521	1436	6.90
25	E	1521	1436	6.90
26	E	1504	1420	0.08
26	E	1504	1420	0.08
27	E	1397	1319	0.02
27	E	1397	1319	0.02
28	E	1375	1299	0.08
28	E	1375	1299	0.08
29	E	1343	1268	0.08
29	E	1343	1268	0.08
30	E	1318	1245	1.88
30	E	1318	1245	1.88
31	E	1273	1202	0.62
31	E	1273	1202	0.62
32	E	1158	1094	0.11
32	E	1158	1094	0.11
33	E	1132	1069	0.27
33	E	1132	1069	0.27
34	E	1104	1043	0.13
34	E	1104	1043	0.13
35	E	996	940	0.06
35	E	996	940	0.06
36	E	906	856	1.02
36	E	906	856	1.02
37	E	841	794	1.18
37	E	841	794	1.18
38	E	498	470	0.08
38	E	498	470	0.08
39	E	366	346	0.00
39	E	366	346	0.00
40	E	275	260	0.01
40	E	275	260	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46068.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 43511.2 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 MP2/6-31G(2df,p)

A	B	C
0.08219	0.07959	0.07959

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.107	1.431	0.766
C4	1.293	-0.623	0.766
C5	-1.186	-0.808	0.766
C6	0.107	1.431	-0.766
C7	-1.293	-0.623	-0.766
C8	1.186	-0.808	-0.766
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.734	2.031	1.172
H12	-1.043	1.929	1.202
H13	1.392	-1.651	1.172
H14	2.192	-0.062	1.202
H15	-2.126	-0.380	1.172
H16	-1.150	-1.868	1.202
H17	-0.734	2.031	-1.172
H18	1.043	1.929	-1.202
H19	-1.392	-1.651	-1.172
H20	-2.192	-0.062	-1.202
H21	2.126	-0.380	-1.172
H22	1.150	-1.868	-1.202

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		2.5783	1.5278	1.5278	1.5278	2.5068	2.5068	2.5068	1.1079	3.6863	2.1628	2.1949	2.1628	2.1949	2.1628	2.1949	3.2740	3.3192	3.2740	3.3192	3.2740	3.3192
C2	2.5783		2.5068	2.5068	2.5068	1.5278	1.5278	1.5278	3.6863	1.1079	3.2740	3.3192	3.2740	3.3192	3.2740	3.3192	2.1628	2.1949	2.1628	2.1949	2.1628	2.1949
C3	1.5278	2.5068		2.4863	2.4863	1.5467	2.8240	3.0058	2.1729	3.4735	1.1094	1.1464	3.4515	2.7760	2.7427	3.4875	2.1228	2.3331	3.8610	3.2329	3.4671	4.0419
C4	1.5278	2.5068	2.4863		2.4863	2.8240	3.0058	1.5467	2.1729	3.4735	2.7427	3.4875	1.1094	1.1464	3.4515	2.7760	3.8610	3.2329	3.4671	4.0419	2.1228	2.3331
C5	1.5278	2.5068	2.4863	2.4863		3.0058	1.5467	2.8240	2.1729	3.4735	3.4515	2.7760	2.7427	3.4875	1.1094	1.1464	3.4671	4.0419	2.1228	2.3331	3.8610	3.2329
C6	2.5068	1.5278	1.5467	2.8240	3.0058		2.4863	2.4863	3.4735	2.1729	2.1228	2.3331	3.8610	3.2329	3.4671	4.0419	1.1094	1.1464	3.4515	2.7760	2.7427	3.4875
C7	2.5068	1.5278	2.8240	3.0058	1.5467	2.4863		2.4863	3.4735	2.1729	3.8610	3.2329	3.4671	4.0419	2.1228	2.3331	2.7427	3.4875	1.1094	1.1464	3.4515	2.7760
C8	2.5068	1.5278	3.0058	1.5467	2.8240	2.4863	2.4863		3.4735	2.1729	3.4671	4.0419	2.1228	2.3331	3.8610	3.2329	3.4515	2.7760	2.7427	3.4875	1.1094	1.1464
H9	1.1079	3.6863	2.1729	2.1729	2.1729	3.4735	3.4735	3.4735		4.7942	2.4831	2.4976	2.4831	2.4976	2.4831	2.4976	4.1712	4.2149	4.1712	4.2149	4.1712	4.2149
H10	3.6863	1.1079	3.4735	3.4735	3.4735	2.1729	2.1729	2.1729	4.7942		4.1712	4.2149	4.1712	4.2149	4.1712	4.2149	2.4831	2.4976	2.4831	2.4976	2.4831	2.4976
H11	2.1628	3.2740	1.1094	2.7427	3.4515	2.1228	3.8610	3.4671	2.4831	4.1712		1.7797	3.7405	2.5511	3.7405	4.3300	2.7647	2.3960	4.8546	4.3100	3.6390	4.5836
H12	2.1949	3.3192	1.1464	3.4875	2.7760	2.3331	3.2329	4.0419	2.4976	4.2149	1.7797		4.3300	3.7987	2.5511	3.7987	2.3960	3.1829	4.3100	3.3267	4.5836	5.0006
H13	2.1628	3.2740	3.4515	1.1094	2.7427	3.8610	3.4671	2.1228	2.4831	4.1712	3.7405	4.3300		1.7797	3.7405	2.5511	4.8546	4.3100	3.6390	4.5836	2.7647	2.3960
H14	2.1949	3.3192	2.7760	1.1464	3.4875	3.2329	4.0419	2.3331	2.4976	4.2149	2.5511	3.7987	1.7797		4.3300	3.7987	4.3100	3.3267	4.5836	5.0006	2.3960	3.1829
H15	2.1628	3.2740	2.7427	3.4515	1.1094	3.4671	2.1228	3.8610	2.4831	4.1712	3.7405	2.5511	3.7405	4.3300		1.7797	3.6390	4.5836	2.7647	2.3960	4.8546	4.3100
H16	2.1949	3.3192	3.4875	2.7760	1.1464	4.0419	2.3331	3.2329	2.4976	4.2149	4.3300	3.7987	2.5511	3.7987	1.7797		4.5836	5.0006	2.3960	3.1829	4.3100	3.3267
H17	3.2740	2.1628	2.1228	3.8610	3.4671	1.1094	2.7427	3.4515	4.1712	2.4831	2.7647	2.3960	4.8546	4.3100	3.6390	4.5836		1.7797	3.7405	2.5511	3.7405	4.3300
H18	3.3192	2.1949	2.3331	3.2329	4.0419	1.1464	3.4875	2.7760	4.2149	2.4976	2.3960	3.1829	4.3100	3.3267	4.5836	5.0006	1.7797		4.3300	3.7987	2.5511	3.7987
H19	3.2740	2.1628	3.8610	3.4671	2.1228	3.4515	1.1094	2.7427	4.1712	2.4831	4.8546	4.3100	3.6390	4.5836	2.7647	2.3960	3.7405	4.3300		1.7797	3.7405	2.5511
H20	3.3192	2.1949	3.2329	4.0419	2.3331	2.7760	1.1464	3.4875	4.2149	2.4976	4.3100	3.3267	4.5836	5.0006	2.3960	3.1829	2.5511	3.7987	1.7797		4.3300	3.7987
H21	3.2740	2.1628	3.4671	2.1228	3.8610	2.7427	3.4515	1.1094	4.1712	2.4831	3.6390	4.5836	2.7647	2.3960	4.8546	4.3100	3.7405	2.5511	3.7405	4.3300		1.7797
H22	3.3192	2.1949	4.0419	2.3331	3.2329	3.4875	2.7760	1.1464	4.2149	2.4976	4.5836	5.0006	2.3960	3.1829	4.3100	3.3267	4.3300	3.7987	2.5511	3.7987	1.7797

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	109.240	C1	C3	H11	109.159
C1	C3	H12	109.494	C1	C4	C8	109.240
C1	C4	H13	109.159	C1	C4	H14	109.494
C1	C5	C7	109.240	C1	C5	H15	109.159
C1	C5	H17	69.928	C2	C6	C3	109.240
C2	C6	H17	109.159	C2	C6	H18	109.494
C2	C7	C5	109.240	C2	C7	H19	109.159
C2	C7	H20	109.494	C2	C8	C4	109.240
C2	C8	H21	109.159	C2	C8	H22	109.494
C3	C1	C4	108.908	C3	C1	C5	108.908
C3	C1	H9	110.029	C3	C6	H17	104.916
C3	C6	H18	119.326	C4	C1	C5	108.908
C4	C1	H9	110.029	C4	C8	H21	104.916
C4	C8	H22	119.326	C5	C1	H9	110.029
C5	C7	H19	104.916	C5	C7	H20	119.326
C6	C2	C7	108.908	C6	C2	C8	108.908
C6	C2	H10	110.029	C6	C3	H11	104.916
C6	C3	H12	119.326	C7	C2	C8	108.908
C7	C2	H10	110.029	C7	C5	H15	104.916
C7	C5	H16	119.326	C8	C2	H10	110.029
C8	C4	H13	104.916	C8	C4	H14	119.326
H11	C3	H12	104.162	H13	C4	H14	104.162
H15	C5	H16	104.162	H17	C6	H18	104.162
H19	C7	H20	104.162	H21	C8	H22	104.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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