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=FULL/6-311G*

	hartrees
Energy at 0K	-312.414603
Energy at 298.15K	-312.432132
HF Energy	-311.153595
Nuclear repulsion energy	414.456760

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2950	0.00
2	A₁	3094	2931	0.00
3	A₁	3073	2911	0.00
4	A₁	1564	1481	0.00
5	A₁	1384	1311	0.00
6	A₁	1287	1219	0.00
7	A₁	1063	1007	0.00
8	A₁	950	900	0.00
9	A₁	823	779	0.00
10	A₁	638	604	0.00
11	A₁	135	128	0.00
12	A₂	3130	2965	13.44
13	A₂	3091	2928	128.96
14	A₂	3064	2901	32.83
15	A₂	1533	1452	5.53
16	A₂	1388	1314	0.87
17	A₂	1161	1100	0.00
18	A₂	1015	961	1.47
19	A₂	830	786	1.12
20	A₂	774	733	0.59
21	E	3135	2969	76.76
21	E	3135	2969	76.76
22	E	3114	2949	12.68
22	E	3114	2949	12.68
23	E	3076	2913	72.14
23	E	3076	2913	72.14
24	E	3067	2905	3.68
24	E	3067	2905	3.68
25	E	1540	1458	13.66
25	E	1540	1458	13.66
26	E	1523	1442	0.15
26	E	1523	1442	0.15
27	E	1405	1331	0.71
27	E	1405	1331	0.71
28	E	1381	1308	0.01
28	E	1381	1308	0.01
29	E	1348	1276	0.00
29	E	1348	1276	0.00
30	E	1328	1257	3.23
30	E	1328	1257	3.23
31	E	1279	1212	0.84
31	E	1279	1212	0.84
32	E	1166	1104	0.17
32	E	1166	1104	0.17
33	E	1133	1073	0.46
33	E	1133	1073	0.46
34	E	1110	1051	0.23
34	E	1110	1051	0.23
35	E	997	944	0.05
35	E	997	944	0.05
36	E	907	859	1.74
36	E	907	859	1.74
37	E	845	800	1.46
37	E	845	800	1.46
38	E	501	475	0.07
38	E	501	475	0.07
39	E	377	357	0.02
39	E	377	357	0.02
40	E	278	263	0.02
40	E	278	263	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46062.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 43626.2 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=FULL/6-311G*

A	B	C
0.08214	0.07958	0.07958

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

Geometric Data calculated at MP2=FULL/6-311G*

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	-0.130	1.433	0.763
C4	1.306	-0.604	0.763
C5	-1.176	-0.829	0.763
C6	0.130	1.433	-0.763
C7	-1.306	-0.604	-0.763
C8	1.176	-0.829	-0.763
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.575	2.094	1.277
H12	-1.135	1.812	0.984
H13	1.526	-1.545	1.277
H14	2.137	0.077	0.984
H15	-2.101	-0.549	1.277
H16	-1.002	-1.889	0.984
H17	-0.575	2.094	-1.277
H18	1.135	1.812	-0.984
H19	-1.526	-1.545	-1.277
H20	-2.137	0.077	-0.984
H21	2.101	-0.549	-1.277
H22	1.002	-1.889	-0.984

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		2.5853	1.5333	1.5333	1.5333	2.5089	2.5089	2.5089	1.0966	3.6819	2.1720	2.1602	2.1720	2.1602	2.1720	2.1602	3.3649	3.1236	3.3649	3.1236	3.3649	3.1236
C2	2.5853		2.5089	2.5089	2.5089	1.5333	1.5333	1.5333	3.6819	1.0966	3.3649	3.1236	3.3649	3.1236	3.3649	3.1236	2.1720	2.1602	2.1720	2.1602	2.1720	2.1602
C3	1.5333	2.5089		2.4921	2.4921	1.5473	2.8030	3.0248	2.1717	3.4648	1.0956	1.0964	3.4465	2.6510	2.8423	3.4414	2.1903	2.1900	3.8705	2.9863	3.6152	3.9202
C4	1.5333	2.5089	2.4921		2.4921	2.8030	3.0248	1.5473	2.1717	3.4648	2.8423	3.4414	1.0956	1.0964	3.4465	2.6510	3.8705	2.9863	3.6152	3.9202	2.1903	2.1900
C5	1.5333	2.5089	2.4921	2.4921		3.0248	1.5473	2.8030	2.1717	3.4648	3.4465	2.6510	2.8423	3.4414	1.0956	1.0964	3.6152	3.9202	2.1903	2.1900	3.8705	2.9863
C6	2.5089	1.5333	1.5473	2.8030	3.0248		2.4921	2.4921	3.4648	2.1717	2.1903	2.1900	3.8705	2.9863	3.6152	3.9202	1.0956	1.0964	3.4465	2.6510	2.8423	3.4414
C7	2.5089	1.5333	2.8030	3.0248	1.5473	2.4921		2.4921	3.4648	2.1717	3.8705	2.9863	3.6152	3.9202	2.1903	2.1900	2.8423	3.4414	1.0956	1.0964	3.4465	2.6510
C8	2.5089	1.5333	3.0248	1.5473	2.8030	2.4921	2.4921		3.4648	2.1717	3.6152	3.9202	2.1903	2.1900	3.8705	2.9863	3.4465	2.6510	2.8423	3.4414	1.0956	1.0964
H9	1.0966	3.6819	2.1717	2.1717	2.1717	3.4648	3.4648	3.4648		4.7786	2.4400	2.5583	2.4400	2.5583	2.4400	2.5583	4.2617	3.9942	4.2617	3.9942	4.2617	3.9942
H10	3.6819	1.0966	3.4648	3.4648	3.4648	2.1717	2.1717	2.1717	4.7786		4.2617	3.9942	4.2617	3.9942	4.2617	3.9942	2.4400	2.5583	2.4400	2.5583	2.4400	2.5583
H11	2.1720	3.3649	1.0956	2.8423	3.4465	2.1903	3.8705	3.6152	2.4400	4.2617		1.7577	3.7619	2.5681	3.7619	4.2941	2.8020	2.3471	4.9184	4.0673	3.9804	4.6004
H12	2.1602	3.1236	1.0964	3.4414	2.6510	2.1900	2.9863	3.9202	2.5583	3.9942	1.7577		4.2941	3.7033	2.5681	3.7033	2.3471	3.0045	4.0673	2.8095	4.6004	4.7053
H13	2.1720	3.3649	3.4465	1.0956	2.8423	3.8705	3.6152	2.1903	2.4400	4.2617	3.7619	4.2941		1.7577	3.7619	2.5681	4.9184	4.0673	3.9804	4.6004	2.8020	2.3471
H14	2.1602	3.1236	2.6510	1.0964	3.4414	2.9863	3.9202	2.1900	2.5583	3.9942	2.5681	3.7033	1.7577		4.2941	3.7033	4.0673	2.8095	4.6004	4.7053	2.3471	3.0045
H15	2.1720	3.3649	2.8423	3.4465	1.0956	3.6152	2.1903	3.8705	2.4400	4.2617	3.7619	2.5681	3.7619	4.2941		1.7577	3.9804	4.6004	2.8020	2.3471	4.9184	4.0673
H16	2.1602	3.1236	3.4414	2.6510	1.0964	3.9202	2.1900	2.9863	2.5583	3.9942	4.2941	3.7033	2.5681	3.7033	1.7577		4.6004	4.7053	2.3471	3.0045	4.0673	2.8095
H17	3.3649	2.1720	2.1903	3.8705	3.6152	1.0956	2.8423	3.4465	4.2617	2.4400	2.8020	2.3471	4.9184	4.0673	3.9804	4.6004		1.7577	3.7619	2.5681	3.7619	4.2941
H18	3.1236	2.1602	2.1900	2.9863	3.9202	1.0964	3.4414	2.6510	3.9942	2.5583	2.3471	3.0045	4.0673	2.8095	4.6004	4.7053	1.7577		4.2941	3.7033	2.5681	3.7033
H19	3.3649	2.1720	3.8705	3.6152	2.1903	3.4465	1.0956	2.8423	4.2617	2.4400	4.9184	4.0673	3.9804	4.6004	2.8020	2.3471	3.7619	4.2941		1.7577	3.7619	2.5681
H20	3.1236	2.1602	2.9863	3.9202	2.1900	2.6510	1.0964	3.4414	3.9942	2.5583	4.0673	2.8095	4.6004	4.7053	2.3471	3.0045	2.5681	3.7033	1.7577		4.2941	3.7033
H21	3.3649	2.1720	3.6152	2.1903	3.8705	2.8423	3.4465	1.0956	4.2617	2.4400	3.9804	4.6004	2.8020	2.3471	4.9184	4.0673	3.7619	2.5681	3.7619	4.2941		1.7577
H22	3.1236	2.1602	3.9202	2.1900	2.9863	3.4414	2.6510	1.0964	3.9942	2.5583	4.6004	4.7053	2.3471	3.0045	4.0673	2.8095	4.2941	3.7033	2.5681	3.7033	1.7577

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	109.054	C1	C3	H11	110.311
C1	C3	H12	109.337	C1	C4	C8	109.054
C1	C4	H13	110.311	C1	C4	H14	109.337
C1	C5	C7	109.054	C1	C5	H15	110.311
C1	C5	H17	68.306	C2	C6	C3	109.054
C2	C6	H17	110.311	C2	C6	H18	109.337
C2	C7	C5	109.054	C2	C7	H19	110.311
C2	C7	H20	109.337	C2	C8	C4	109.054
C2	C8	H21	110.311	C2	C8	H22	109.337
C3	C1	C4	108.709	C3	C1	C5	108.709
C3	C1	H9	110.223	C3	C6	H17	110.782
C3	C6	H18	110.710	C4	C1	C5	108.709
C4	C1	H9	110.223	C4	C8	H21	110.783
C4	C8	H22	110.710	C5	C1	H9	110.223
C5	C7	H19	110.782	C5	C7	H20	110.710
C6	C2	C7	108.709	C6	C2	C8	108.709
C6	C2	H10	110.223	C6	C3	H11	110.782
C6	C3	H12	110.710	C7	C2	C8	108.709
C7	C2	H10	110.223	C7	C5	H15	110.783
C7	C5	H16	110.710	C8	C2	H10	110.223
C8	C4	H13	110.782	C8	C4	H14	110.710
H11	C3	H12	106.621	H13	C4	H14	106.621
H15	C5	H16	106.621	H17	C6	H18	106.621
H19	C7	H20	106.621	H21	C8	H22	106.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-312.414603
Energy at 298.15K	-312.432130
HF Energy	-311.153597
Nuclear repulsion energy	414.449262

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2950	0.00
2	A₁	3094	2931	0.00
3	A₁	3073	2910	0.00
4	A₁	1564	1481	0.00
5	A₁	1384	1311	0.00
6	A₁	1287	1219	0.00
7	A₁	1063	1007	0.00
8	A₁	951	900	0.00
9	A₁	823	779	0.00
10	A₁	638	604	0.00
11	A₁	135	128	0.00
12	A₂	3130	2965	13.62
13	A₂	3091	2928	128.42
14	A₂	3063	2901	33.54
15	A₂	1533	1452	5.54
16	A₂	1388	1314	0.86
17	A₂	1162	1100	0.00
18	A₂	1015	961	1.47
19	A₂	830	786	1.12
20	A₂	774	733	0.59
21	E	3135	2969	76.85
21	E	3135	2969	76.85
22	E	3113	2949	12.75
22	E	3113	2949	12.75
23	E	3075	2913	72.27
23	E	3075	2913	72.27
24	E	3067	2905	3.76
24	E	3067	2905	3.76
25	E	1540	1458	13.67
25	E	1540	1458	13.67
26	E	1523	1442	0.14
26	E	1523	1442	0.14
27	E	1405	1330	0.71
27	E	1405	1330	0.71
28	E	1381	1308	0.02
28	E	1381	1308	0.02
29	E	1348	1276	0.00
29	E	1348	1276	0.00
30	E	1328	1257	3.22
30	E	1328	1257	3.22
31	E	1279	1212	0.84
31	E	1279	1212	0.84
32	E	1166	1104	0.17
32	E	1166	1104	0.17
33	E	1133	1073	0.47
33	E	1133	1073	0.47
34	E	1110	1051	0.22
34	E	1110	1051	0.22
35	E	997	944	0.05
35	E	997	944	0.05
36	E	907	859	1.74
36	E	907	859	1.74
37	E	845	800	1.45
37	E	845	800	1.45
38	E	501	475	0.07
38	E	501	475	0.07
39	E	377	357	0.02
39	E	377	357	0.02
40	E	277	263	0.02
40	E	277	263	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46061.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 43624.9 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=FULL/6-311G*

A	B	C
0.08214	0.07958	0.07958

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.106	1.432	0.766
C4	1.293	-0.624	0.766
C5	-1.187	-0.808	0.766
C6	0.106	1.432	-0.766
C7	-1.293	-0.624	-0.766
C8	1.187	-0.808	-0.766
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.735	2.032	1.174
H12	-1.043	1.930	1.202
H13	1.392	-1.652	1.174
H14	2.193	-0.062	1.202
H15	-2.127	-0.380	1.174
H16	-1.150	-1.868	1.202
H17	-0.735	2.032	-1.174
H18	1.043	1.930	-1.202
H19	-1.392	-1.652	-1.174
H20	-2.193	-0.062	-1.202
H21	2.127	-0.380	-1.174
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		2.5796	1.5281	1.5281	1.5281	2.5076	2.5076	2.5076	1.1093	3.6889	2.1634	2.1959	2.1634	2.1959	2.1634	2.1959	3.2766	3.3201	3.2766	3.3201	3.2766	3.3201
C2	2.5796		2.5076	2.5076	2.5076	1.5281	1.5281	1.5281	3.6889	1.1093	3.2766	3.3201	3.2766	3.3201	3.2766	3.3201	2.1634	2.1959	2.1634	2.1959	2.1634	2.1959
C3	1.5281	2.5076		2.4865	2.4865	1.5471	2.8252	3.0059	2.1742	3.4757	1.1103	1.1472	3.4525	2.7764	2.7439	3.4886	2.1256	2.3330	3.8634	3.2342	3.4685	4.0427
C4	1.5281	2.5076	2.4865		2.4865	2.8252	3.0059	1.5471	2.1742	3.4757	2.7439	3.4886	1.1103	1.1472	3.4525	2.7764	3.8634	3.2342	3.4685	4.0427	2.1256	2.3330
C5	1.5281	2.5076	2.4865	2.4865		3.0059	1.5471	2.8252	2.1742	3.4757	3.4525	2.7764	2.7439	3.4886	1.1103	1.1472	3.4685	4.0427	2.1256	2.3330	3.8634	3.2342
C6	2.5076	1.5281	1.5471	2.8252	3.0059		2.4865	2.4865	3.4757	2.1742	2.1256	2.3330	3.8634	3.2342	3.4685	4.0427	1.1103	1.1472	3.4525	2.7764	2.7439	3.4886
C7	2.5076	1.5281	2.8252	3.0059	1.5471	2.4865		2.4865	3.4757	2.1742	3.8634	3.2342	3.4685	4.0427	2.1256	2.3330	2.7439	3.4886	1.1103	1.1472	3.4525	2.7764
C8	2.5076	1.5281	3.0059	1.5471	2.8252	2.4865	2.4865		3.4757	2.1742	3.4685	4.0427	2.1256	2.3330	3.8634	3.2342	3.4525	2.7764	2.7439	3.4886	1.1103	1.1472
H9	1.1093	3.6889	2.1742	2.1742	2.1742	3.4757	3.4757	3.4757		4.7982	2.4836	2.4995	2.4836	2.4995	2.4836	2.4995	4.1752	4.2168	4.1752	4.2168	4.1752	4.2168
H10	3.6889	1.1093	3.4757	3.4757	3.4757	2.1742	2.1742	2.1742	4.7982		4.1752	4.2168	4.1752	4.2168	4.1752	4.2168	2.4836	2.4995	2.4836	2.4995	2.4836	2.4995
H11	2.1634	3.2766	1.1103	2.7439	3.4525	2.1256	3.8634	3.4685	2.4836	4.1752		1.7806	3.7417	2.5518	3.7417	4.3317	2.7693	2.3978	4.8582	4.3126	3.6419	4.5855
H12	2.1959	3.3201	1.1472	3.4886	2.7764	2.3330	3.2342	4.0427	2.4995	4.2168	1.7806		4.3317	3.8004	2.5518	3.8004	2.3978	3.1828	4.3126	3.3273	4.5855	5.0020
H13	2.1634	3.2766	3.4525	1.1103	2.7439	3.8634	3.4685	2.1256	2.4836	4.1752	3.7417	4.3317		1.7806	3.7417	2.5518	4.8582	4.3126	3.6419	4.5855	2.7693	2.3978
H14	2.1959	3.3201	2.7764	1.1472	3.4886	3.2342	4.0427	2.3330	2.4995	4.2168	2.5518	3.8004	1.7806		4.3317	3.8004	4.3126	3.3273	4.5855	5.0020	2.3978	3.1828
H15	2.1634	3.2766	2.7439	3.4525	1.1103	3.4685	2.1256	3.8634	2.4836	4.1752	3.7417	2.5518	3.7417	4.3317		1.7806	3.6419	4.5855	2.7693	2.3978	4.8582	4.3126
H16	2.1959	3.3201	3.4886	2.7764	1.1472	4.0427	2.3330	3.2342	2.4995	4.2168	4.3317	3.8004	2.5518	3.8004	1.7806		4.5855	5.0020	2.3978	3.1828	4.3126	3.3273
H17	3.2766	2.1634	2.1256	3.8634	3.4685	1.1103	2.7439	3.4525	4.1752	2.4836	2.7693	2.3978	4.8582	4.3126	3.6419	4.5855		1.7806	3.7417	2.5518	3.7417	4.3317
H18	3.3201	2.1959	2.3330	3.2342	4.0427	1.1472	3.4886	2.7764	4.2168	2.4995	2.3978	3.1828	4.3126	3.3273	4.5855	5.0020	1.7806		4.3317	3.8004	2.5518	3.8004
H19	3.2766	2.1634	3.8634	3.4685	2.1256	3.4525	1.1103	2.7439	4.1752	2.4836	4.8582	4.3126	3.6419	4.5855	2.7693	2.3978	3.7417	4.3317		1.7806	3.7417	2.5518
H20	3.3201	2.1959	3.2342	4.0427	2.3330	2.7764	1.1472	3.4886	4.2168	2.4995	4.3126	3.3273	4.5855	5.0020	2.3978	3.1828	2.5518	3.8004	1.7806		4.3317	3.8004
H21	3.2766	2.1634	3.4685	2.1256	3.8634	2.7439	3.4525	1.1103	4.1752	2.4836	3.6419	4.5855	2.7693	2.3978	4.8582	4.3126	3.7417	2.5518	3.7417	4.3317		1.7806
H22	3.3201	2.1959	4.0427	2.3330	3.2342	3.4886	2.7764	1.1472	4.2168	2.4995	4.5855	5.0020	2.3978	3.1828	4.3126	3.3273	4.3317	3.8004	2.5518	3.8004	1.7806

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	109.259	C1	C3	H11	109.136
C1	C3	H12	109.507	C1	C4	C8	109.259
C1	C4	H13	109.136	C1	C4	H14	109.507
C1	C5	C7	109.259	C1	C5	H15	109.136
C1	C5	H17	69.978	C2	C6	C3	109.259
C2	C6	H17	109.136	C2	C6	H18	109.507
C2	C7	C5	109.259	C2	C7	H19	109.136
C2	C7	H20	109.507	C2	C8	C4	109.259
C2	C8	H21	109.136	C2	C8	H22	109.507
C3	C1	C4	108.900	C3	C1	C5	108.900
C3	C1	H9	110.037	C3	C6	H17	105.046
C3	C6	H18	119.229	C4	C1	C5	108.900
C4	C1	H9	110.037	C4	C8	H21	105.046
C4	C8	H22	119.229	C5	C1	H9	110.037
C5	C7	H19	105.046	C5	C7	H20	119.229
C6	C2	C7	108.900	C6	C2	C8	108.900
C6	C2	H10	110.037	C6	C3	H11	105.046
C6	C3	H12	119.229	C7	C2	C8	108.900
C7	C2	H10	110.037	C7	C5	H15	105.046
C7	C5	H16	119.229	C8	C2	H10	110.037
C8	C4	H13	105.046	C8	C4	H14	119.229
H11	C3	H12	104.124	H13	C4	H14	104.124
H15	C5	H16	104.124	H17	C6	H18	104.124
H19	C7	H20	104.124	H21	C8	H22	104.124

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=FULL/6-311G*

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=FULL/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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