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/LANL2DZ

	hartrees
Energy at 0K	-311.692735
Energy at 298.15K	-311.709549
HF Energy	-310.996112
Nuclear repulsion energy	404.836233

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2956	0.00
2	A₁	3067	2954	0.00
3	A₁	3032	2920	0.00
4	A₁	1553	1495	0.00
5	A₁	1391	1339	0.00
6	A₁	1282	1235	0.00
7	A₁	1050	1011	0.00
8	A₁	950	915	0.00
9	A₁	777	748	0.00
10	A₁	632	608	0.00
11	A₁	54	52	0.00
12	A₂	3086	2972	0.00
13	A₂	3059	2946	172.26
14	A₂	3018	2907	67.70
15	A₂	1526	1470	4.48
16	A₂	1398	1347	0.07
17	A₂	1151	1108	0.00
18	A₂	980	943	1.75
19	A₂	824	794	0.00
20	A₂	775	747	2.60
21	E	3095	2981	113.92
21	E	3095	2981	113.92
22	E	3070	2957	0.00
22	E	3070	2957	0.00
23	E	3035	2923	113.79
23	E	3035	2923	113.79
24	E	3021	2909	0.00
24	E	3021	2909	0.00
25	E	1533	1477	10.96
25	E	1533	1477	10.96
26	E	1513	1457	0.00
26	E	1513	1457	0.00
27	E	1417	1365	0.79
27	E	1417	1365	0.79
28	E	1360	1309	0.00
28	E	1360	1309	0.00
29	E	1346	1296	0.00
29	E	1346	1296	0.00
30	E	1313	1265	6.46
30	E	1313	1265	6.46
31	E	1263	1217	0.00
31	E	1263	1217	0.00
32	E	1198	1154	0.21
32	E	1198	1154	0.21
33	E	1093	1052	0.00
33	E	1093	1052	0.00
34	E	1081	1041	0.04
34	E	1081	1041	0.04
35	E	962	927	0.00
35	E	962	927	0.00
36	E	878	845	5.60
36	E	878	845	5.60
37	E	837	806	0.15
37	E	837	806	0.15
38	E	479	461	0.00
38	E	479	461	0.00
39	E	367	353	0.02
39	E	367	353	0.02
40	E	141	136	0.00
40	E	141	136	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45337.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 43664.5 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 MP2/LANL2DZ

A	B	C
0.07833	0.07540	0.07540

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.321
C2	0.000	0.000	-1.321
C3	0.000	1.476	0.794
C4	1.278	-0.738	0.794
C5	-1.279	-0.738	0.794
C6	-0.000	1.476	-0.794
C7	-1.278	-0.738	-0.794
C8	1.279	-0.738	-0.794
H9	0.000	0.000	2.429
H10	0.000	0.000	-2.429
H11	0.894	2.005	1.181
H12	-0.893	2.005	1.181
H13	1.290	-1.777	1.181
H14	2.183	-0.229	1.181
H15	-2.183	-0.228	1.181
H16	-1.290	-1.776	1.181
H17	-0.894	2.005	-1.181
H18	0.893	2.005	-1.181
H19	-1.290	-1.777	-1.181
H20	-2.183	-0.229	-1.181
H21	2.183	-0.228	-1.181
H22	1.290	-1.776	-1.181

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		2.6417	1.5676	1.5676	1.5676	2.5788	2.5788	2.5788	1.1086	3.7503	2.1998	2.1998	2.1998	2.1998	2.1998	2.1998	3.3284	3.3287	3.3284	3.3287	3.3284	3.3287
C2	2.6417		2.5788	2.5788	2.5788	1.5676	1.5676	1.5676	3.7503	1.1086	3.3284	3.3287	3.3284	3.3287	3.3284	3.3287	2.1998	2.1998	2.1998	2.1998	2.1998	2.1998
C3	1.5676	2.5788		2.5570	2.5570	1.5872	3.0097	3.0094	2.2035	3.5450	1.1083	1.1083	3.5205	2.7974	2.7972	3.5206	2.2311	2.2311	4.0179	3.4025	3.4017	4.0179
C4	1.5676	2.5788	2.5570		2.5570	3.0097	3.0094	1.5872	2.2035	3.5450	2.7972	3.5206	1.1083	1.1083	3.5205	2.7974	4.0179	3.4025	3.4017	4.0179	2.2311	2.2311
C5	1.5676	2.5788	2.5570	2.5570		3.0094	1.5872	3.0097	2.2035	3.5450	3.5205	2.7974	2.7972	3.5206	1.1083	1.1083	3.4017	4.0179	2.2311	2.2311	4.0179	3.4025
C6	2.5788	1.5676	1.5872	3.0097	3.0094		2.5570	2.5570	3.5450	2.2035	2.2311	2.2311	4.0179	3.4025	3.4017	4.0179	1.1083	1.1083	3.5205	2.7974	2.7972	3.5206
C7	2.5788	1.5676	3.0097	3.0094	1.5872	2.5570		2.5570	3.5450	2.2035	4.0179	3.4025	3.4017	4.0179	2.2311	2.2311	2.7972	3.5206	1.1083	1.1083	3.5205	2.7974
C8	2.5788	1.5676	3.0094	1.5872	3.0097	2.5570	2.5570		3.5450	2.2035	3.4017	4.0179	2.2311	2.2311	4.0179	3.4025	3.5205	2.7974	2.7972	3.5206	1.1083	1.1083
H9	1.1086	3.7503	2.2035	2.2035	2.2035	3.5450	3.5450	3.5450		4.8588	2.5255	2.5253	2.5255	2.5253	2.5255	2.5253	4.2254	4.2258	4.2254	4.2258	4.2254	4.2258
H10	3.7503	1.1086	3.5450	3.5450	3.5450	2.2035	2.2035	2.2035	4.8588		4.2254	4.2258	4.2254	4.2258	4.2254	4.2258	2.5255	2.5253	2.5255	2.5253	2.5255	2.5253
H11	2.1998	3.3284	1.1083	2.7972	3.5205	2.2311	4.0179	3.4017	2.5255	4.2254		1.7870	3.8024	2.5798	3.8024	4.3667	2.9622	2.3623	4.9646	4.4768	3.4972	4.4761
H12	2.1998	3.3287	1.1083	3.5206	2.7974	2.2311	3.4025	4.0179	2.5253	4.2258	1.7870		4.3667	3.8025	2.5798	3.8025	2.3623	2.9619	4.4768	3.4987	4.4761	4.9649
H13	2.1998	3.3284	3.5205	1.1083	2.7972	4.0179	3.4017	2.2311	2.5255	4.2254	3.8024	4.3667		1.7870	3.8024	2.5798	4.9646	4.4768	3.4972	4.4761	2.9622	2.3623
H14	2.1998	3.3287	2.7974	1.1083	3.5206	3.4025	4.0179	2.2311	2.5253	4.2258	2.5798	3.8025	1.7870		4.3667	3.8025	4.4768	3.4987	4.4761	4.9649	2.3623	2.9619
H15	2.1998	3.3284	2.7972	3.5205	1.1083	3.4017	2.2311	4.0179	2.5255	4.2254	3.8024	2.5798	3.8024	4.3667		1.7870	3.4972	4.4761	2.9622	2.3623	4.9646	4.4768
H16	2.1998	3.3287	3.5206	2.7974	1.1083	4.0179	2.2311	3.4025	2.5253	4.2258	4.3667	3.8025	2.5798	3.8025	1.7870		4.4761	4.9649	2.3623	2.9619	4.4768	3.4987
H17	3.3284	2.1998	2.2311	4.0179	3.4017	1.1083	2.7972	3.5205	4.2254	2.5255	2.9622	2.3623	4.9646	4.4768	3.4972	4.4761		1.7870	3.8024	2.5798	3.8024	4.3667
H18	3.3287	2.1998	2.2311	3.4025	4.0179	1.1083	3.5206	2.7974	4.2258	2.5253	2.3623	2.9619	4.4768	3.4987	4.4761	4.9649	1.7870		4.3667	3.8025	2.5798	3.8025
H19	3.3284	2.1998	4.0179	3.4017	2.2311	3.5205	1.1083	2.7972	4.2254	2.5255	4.9646	4.4768	3.4972	4.4761	2.9622	2.3623	3.8024	4.3667		1.7870	3.8024	2.5798
H20	3.3287	2.1998	3.4025	4.0179	2.2311	2.7974	1.1083	3.5206	4.2258	2.5253	4.4768	3.4987	4.4761	4.9649	2.3623	2.9619	2.5798	3.8025	1.7870		4.3667	3.8025
H21	3.3284	2.1998	3.4017	2.2311	4.0179	2.7972	3.5205	1.1083	4.2254	2.5255	3.4972	4.4761	2.9622	2.3623	4.9646	4.4768	3.8024	2.5798	3.8024	4.3667		1.7870
H22	3.3287	2.1998	4.0179	2.2311	3.4025	3.5206	2.7974	1.1083	4.2258	2.5253	4.4761	4.9649	2.3623	2.9619	4.4768	3.4987	4.3667	3.8025	2.5798	3.8025	1.7870

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	109.655	C1	C3	H11	109.381
C1	C3	H12	109.383	C1	C4	C8	109.655
C1	C4	H13	109.381	C1	C4	H14	109.383
C1	C5	C7	109.655	C1	C5	H15	109.381
C1	C5	H17	73.939	C2	C6	C3	109.655
C2	C6	H17	109.381	C2	C6	H18	109.383
C2	C7	C5	109.655	C2	C7	H19	109.381
C2	C7	H20	109.383	C2	C8	C4	109.655
C2	C8	H21	109.381	C2	C8	H22	109.383
C3	C1	C4	109.287	C3	C1	C5	109.287
C3	C1	H9	109.655	C3	C6	H17	110.468
C3	C6	H18	110.468	C4	C1	C5	109.287
C4	C1	H9	109.655	C4	C8	H21	110.468
C4	C8	H22	110.468	C5	C1	H9	109.655
C5	C7	H19	110.468	C5	C7	H20	110.468
C6	C2	C7	109.287	C6	C2	C8	109.287
C6	C2	H10	109.655	C6	C3	H11	110.468
C6	C3	H12	110.468	C7	C2	C8	109.287
C7	C2	H10	109.655	C7	C5	H15	110.468
C7	C5	H16	110.468	C8	C2	H10	109.655
C8	C4	H13	110.468	C8	C4	H14	110.468
H11	C3	H12	107.448	H13	C4	H14	107.448
H15	C5	H16	107.448	H17	C6	H18	107.448
H19	C7	H20	107.448	H21	C8	H22	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-311.692735
Energy at 298.15K	-311.709550
HF Energy	-310.996108
Nuclear repulsion energy	404.833783

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2956	0.00
2	A₁	3067	2954	0.00
3	A₁	3032	2920	0.00
4	A₁	1553	1495	0.00
5	A₁	1391	1339	0.00
6	A₁	1282	1235	0.00
7	A₁	1050	1011	0.00
8	A₁	950	915	0.00
9	A₁	777	748	0.00
10	A₁	632	608	0.00
11	A₁	54	52	0.00
12	A₂	3086	2972	0.00
13	A₂	3059	2946	172.37
14	A₂	3018	2907	67.60
15	A₂	1526	1470	4.48
16	A₂	1398	1347	0.07
17	A₂	1151	1108	0.00
18	A₂	980	943	1.75
19	A₂	824	794	0.00
20	A₂	775	747	2.60
21	E	3095	2981	113.92
21	E	3095	2981	113.92
22	E	3070	2957	0.00
22	E	3070	2957	0.00
23	E	3035	2923	113.79
23	E	3035	2923	113.79
24	E	3021	2909	0.00
24	E	3021	2909	0.00
25	E	1533	1477	10.96
25	E	1533	1477	10.96
26	E	1513	1457	0.00
26	E	1513	1457	0.00
27	E	1417	1365	0.79
27	E	1417	1365	0.79
28	E	1360	1309	0.00
28	E	1360	1309	0.00
29	E	1346	1296	0.00
29	E	1346	1296	0.00
30	E	1313	1265	6.46
30	E	1313	1265	6.46
31	E	1263	1217	0.00
31	E	1263	1217	0.00
32	E	1198	1154	0.21
32	E	1198	1154	0.21
33	E	1093	1052	0.00
33	E	1093	1052	0.00
34	E	1081	1041	0.04
34	E	1081	1041	0.04
35	E	962	927	0.00
35	E	962	927	0.00
36	E	878	845	5.60
36	E	878	845	5.60
37	E	837	806	0.15
37	E	837	806	0.15
38	E	479	461	0.00
38	E	479	461	0.00
39	E	367	353	0.02
39	E	367	353	0.02
40	E	141	136	0.00
40	E	141	136	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45337.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 43664.3 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/LANL2DZ

A	B	C
0.07833	0.07539	0.07539

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.106	1.450	0.776
C4	1.308	-0.633	0.776
C5	-1.202	-0.817	0.776
C6	0.106	1.450	-0.776
C7	-1.308	-0.633	-0.776
C8	1.202	-0.817	-0.776
H9	0.000	0.000	2.420
H10	0.000	0.000	-2.420
H11	0.740	2.054	1.185
H12	-1.048	1.952	1.213
H13	1.408	-1.668	1.185
H14	2.214	-0.068	1.213
H15	-2.149	-0.386	1.185
H16	-1.166	-1.884	1.213
H17	-0.740	2.054	-1.185
H18	1.048	1.952	-1.213
H19	-1.408	-1.668	-1.185
H20	-2.214	-0.068	-1.213
H21	2.149	-0.386	-1.185
H22	1.166	-1.884	-1.213

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		2.6109	1.5470	1.5470	1.5470	2.5385	2.5385	2.5385	1.1149	3.7258	2.1863	2.2174	2.1863	2.2174	2.1863	2.2174	3.3118	3.3545	3.3118	3.3545	3.3118	3.3545
C2	2.6109		2.5385	2.5385	2.5385	1.5470	1.5470	1.5470	3.7258	1.1149	3.3118	3.3545	3.3118	3.3545	3.3118	3.3545	2.1863	2.2174	2.1863	2.2174	2.1863	2.2174
C3	1.5470	2.5385		2.5176	2.5176	1.5658	2.8619	3.0421	2.1949	3.5110	1.1174	1.1541	3.4900	2.8069	2.7764	3.5253	2.1475	2.3540	3.9064	3.2719	3.5066	4.0849
C4	1.5470	2.5385	2.5176		2.5176	2.8619	3.0421	1.5658	2.1949	3.5110	2.7764	3.5253	1.1174	1.1541	3.4900	2.8069	3.9064	3.2719	3.5066	4.0849	2.1475	2.3540
C5	1.5470	2.5385	2.5176	2.5176		3.0421	1.5658	2.8619	2.1949	3.5110	3.4900	2.8069	2.7764	3.5253	1.1174	1.1541	3.5066	4.0849	2.1475	2.3540	3.9064	3.2719
C6	2.5385	1.5470	1.5658	2.8619	3.0421		2.5176	2.5176	3.5110	2.1949	2.1475	2.3540	3.9064	3.2719	3.5066	4.0849	1.1174	1.1541	3.4900	2.8069	2.7764	3.5253
C7	2.5385	1.5470	2.8619	3.0421	1.5658	2.5176		2.5176	3.5110	2.1949	3.9064	3.2719	3.5066	4.0849	2.1475	2.3540	2.7764	3.5253	1.1174	1.1541	3.4900	2.8069
C8	2.5385	1.5470	3.0421	1.5658	2.8619	2.5176	2.5176		3.5110	2.1949	3.5066	4.0849	2.1475	2.3540	3.9064	3.2719	3.4900	2.8069	2.7764	3.5253	1.1174	1.1541
H9	1.1149	3.7258	2.1949	2.1949	2.1949	3.5110	3.5110	3.5110		4.8407	2.5083	2.5230	2.5083	2.5230	2.5083	2.5230	4.2147	4.2559	4.2147	4.2559	4.2147	4.2559
H10	3.7258	1.1149	3.5110	3.5110	3.5110	2.1949	2.1949	2.1949	4.8407		4.2147	4.2559	4.2147	4.2559	4.2147	4.2559	2.5083	2.5230	2.5083	2.5230	2.5083	2.5230
H11	2.1863	3.3118	1.1174	2.7764	3.4900	2.1475	3.9064	3.5066	2.5083	4.2147		1.7920	3.7811	2.5835	3.7811	4.3748	2.7946	2.4202	4.9076	4.3571	3.6810	4.6300
H12	2.2174	3.3545	1.1541	3.5253	2.8069	2.3540	3.2719	4.0849	2.5230	4.2559	1.7920		4.3748	3.8374	2.5835	3.8374	2.4202	3.2072	4.3571	3.3657	4.6300	5.0502
H13	2.1863	3.3118	3.4900	1.1174	2.7764	3.9064	3.5066	2.1475	2.5083	4.2147	3.7811	4.3748		1.7920	3.7811	2.5835	4.9076	4.3571	3.6810	4.6300	2.7946	2.4202
H14	2.2174	3.3545	2.8069	1.1541	3.5253	3.2719	4.0849	2.3540	2.5230	4.2559	2.5835	3.8374	1.7920		4.3748	3.8374	4.3571	3.3657	4.6300	5.0502	2.4202	3.2072
H15	2.1863	3.3118	2.7764	3.4900	1.1174	3.5066	2.1475	3.9064	2.5083	4.2147	3.7811	2.5835	3.7811	4.3748		1.7920	3.6810	4.6300	2.7946	2.4202	4.9076	4.3571
H16	2.2174	3.3545	3.5253	2.8069	1.1541	4.0849	2.3540	3.2719	2.5230	4.2559	4.3748	3.8374	2.5835	3.8374	1.7920		4.6300	5.0502	2.4202	3.2072	4.3571	3.3657
H17	3.3118	2.1863	2.1475	3.9064	3.5066	1.1174	2.7764	3.4900	4.2147	2.5083	2.7946	2.4202	4.9076	4.3571	3.6810	4.6300		1.7920	3.7811	2.5835	3.7811	4.3748
H18	3.3545	2.2174	2.3540	3.2719	4.0849	1.1541	3.5253	2.8069	4.2559	2.5230	2.4202	3.2072	4.3571	3.3657	4.6300	5.0502	1.7920		4.3748	3.8374	2.5835	3.8374
H19	3.3118	2.1863	3.9064	3.5066	2.1475	3.4900	1.1174	2.7764	4.2147	2.5083	4.9076	4.3571	3.6810	4.6300	2.7946	2.4202	3.7811	4.3748		1.7920	3.7811	2.5835
H20	3.3545	2.2174	3.2719	4.0849	2.3540	2.8069	1.1541	3.5253	4.2559	2.5230	4.3571	3.3657	4.6300	5.0502	2.4202	3.2072	2.5835	3.8374	1.7920		4.3748	3.8374
H21	3.3118	2.1863	3.5066	2.1475	3.9064	2.7764	3.4900	1.1174	4.2147	2.5083	3.6810	4.6300	2.7946	2.4202	4.9076	4.3571	3.7811	2.5835	3.7811	4.3748		1.7920
H22	3.3545	2.2174	4.0849	2.3540	3.2719	3.5253	2.8069	1.1541	4.2559	2.5230	4.6300	5.0502	2.4202	3.2072	4.3571	3.3657	4.3748	3.8374	2.5835	3.8374	1.7920

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	109.268	C1	C3	H11	109.219
C1	C3	H12	109.497	C1	C4	C8	109.268
C1	C4	H13	109.219	C1	C4	H14	109.497
C1	C5	C7	109.268	C1	C5	H15	109.219
C1	C5	H17	69.940	C2	C6	C3	109.268
C2	C6	H17	109.219	C2	C6	H18	109.497
C2	C7	C5	109.268	C2	C7	H19	109.219
C2	C7	H20	109.497	C2	C8	C4	109.268
C2	C8	H21	109.219	C2	C8	H22	109.497
C3	C1	C4	108.913	C3	C1	C5	108.913
C3	C1	H9	110.024	C3	C6	H17	105.095
C3	C6	H18	119.095	C4	C1	C5	108.913
C4	C1	H9	110.024	C4	C8	H21	105.095
C4	C8	H22	119.095	C5	C1	H9	110.024
C5	C7	H19	105.095	C5	C7	H20	119.095
C6	C2	C7	108.913	C6	C2	C8	108.913
C6	C2	H10	110.024	C6	C3	H11	105.095
C6	C3	H12	119.095	C7	C2	C8	108.913
C7	C2	H10	110.024	C7	C5	H15	105.095
C7	C5	H16	119.095	C8	C2	H10	110.024
C8	C4	H13	105.095	C8	C4	H14	119.095
H11	C3	H12	104.151	H13	C4	H14	104.151
H15	C5	H16	104.151	H17	C6	H18	104.151
H19	C7	H20	104.151	H21	C8	H22	104.151

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/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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