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/6-31G**

	hartrees
Energy at 0K	-312.305835
Energy at 298.15K	-312.323393
HF Energy	-311.123750
Nuclear repulsion energy	415.222423

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	2960	0.00
2	A₁	3144	2937	0.00
3	A₁	3121	2917	0.00
4	A₁	1576	1472	0.00
5	A₁	1404	1312	0.00
6	A₁	1298	1213	0.00
7	A₁	1070	1000	0.00
8	A₁	955	892	0.00
9	A₁	828	774	0.00
10	A₁	646	604	0.00
11	A₁	126	118	0.00
12	A₂	3182	2973	11.05
13	A₂	3140	2934	116.23
14	A₂	3113	2908	31.54
15	A₂	1546	1445	1.30
16	A₂	1412	1320	0.62
17	A₂	1166	1090	0.07
18	A₂	1025	957	0.84
19	A₂	836	781	0.32
20	A₂	783	732	0.18
21	E	3187	2978	70.56
21	E	3187	2978	70.56
22	E	3167	2960	11.18
22	E	3167	2960	11.18
23	E	3123	2919	64.57
23	E	3123	2919	64.57
24	E	3115	2911	3.79
24	E	3115	2911	3.79
25	E	1554	1452	6.05
25	E	1554	1452	6.05
26	E	1537	1436	0.09
26	E	1537	1436	0.09
27	E	1426	1332	0.05
27	E	1426	1332	0.05
28	E	1399	1308	0.09
28	E	1399	1308	0.09
29	E	1368	1278	0.03
29	E	1368	1278	0.03
30	E	1343	1255	1.55
30	E	1343	1255	1.55
31	E	1293	1208	0.58
31	E	1293	1208	0.58
32	E	1181	1103	0.04
32	E	1181	1103	0.04
33	E	1146	1071	0.28
33	E	1146	1071	0.28
34	E	1117	1043	0.15
34	E	1117	1043	0.15
35	E	1006	940	0.05
35	E	1006	940	0.05
36	E	915	855	0.74
36	E	915	855	0.74
37	E	854	798	0.81
37	E	854	798	0.81
38	E	506	473	0.06
38	E	506	473	0.06
39	E	378	353	0.04
39	E	378	353	0.04
40	E	278	260	0.01
40	E	278	260	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46661.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 43600.9 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/6-31G**

A	B	C
0.08239	0.07982	0.07982

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

Geometric Data calculated at MP2=FULL/6-31G**

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	-0.125	1.432	0.762
C4	1.302	-0.608	0.762
C5	-1.178	-0.824	0.762
C6	0.125	1.432	-0.762
C7	-1.302	-0.608	-0.762
C8	1.178	-0.824	-0.762
H9	0.000	0.000	2.382
H10	0.000	0.000	-2.382
H11	0.586	2.086	1.270
H12	-1.122	1.813	0.989
H13	1.514	-1.550	1.270
H14	2.132	0.065	0.989
H15	-2.099	-0.536	1.270
H16	-1.009	-1.879	0.989
H17	-0.586	2.086	-1.270
H18	1.122	1.813	-0.989
H19	-1.514	-1.550	-1.270
H20	-2.132	0.065	-0.989
H21	2.099	-0.536	-1.270
H22	1.009	-1.879	-0.989

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		2.5800	1.5311	1.5311	1.5311	2.5055	2.5055	2.5055	1.0917	3.6717	2.1667	2.1537	2.1667	2.1537	2.1667	2.1537	3.3540	3.1213	3.3540	3.1213	3.3540	3.1213
C2	2.5800		2.5055	2.5055	2.5055	1.5311	1.5311	1.5311	3.6717	1.0917	3.3540	3.1213	3.3540	3.1213	3.3540	3.1213	2.1667	2.1537	2.1667	2.1537	2.1667	2.1537
C3	1.5311	2.5055		2.4894	2.4894	1.5447	2.8058	3.0179	2.1653	3.4569	1.0910	1.0920	3.4401	2.6475	2.8337	3.4341	2.1845	2.1835	3.8669	2.9939	3.5984	3.9131
C4	1.5311	2.5055	2.4894		2.4894	2.8058	3.0179	1.5447	2.1653	3.4569	2.8337	3.4341	1.0910	1.0920	3.4401	2.6475	3.8669	2.9939	3.5984	3.9131	2.1845	2.1835
C5	1.5311	2.5055	2.4894	2.4894		3.0179	1.5447	2.8058	2.1653	3.4569	3.4400	2.6475	2.8337	3.4341	1.0910	1.0920	3.5984	3.9131	2.1845	2.1835	3.8669	2.9939
C6	2.5055	1.5311	1.5447	2.8058	3.0179		2.4894	2.4894	3.4569	2.1653	2.1845	2.1835	3.8669	2.9939	3.5984	3.9131	1.0910	1.0920	3.4401	2.6475	2.8337	3.4341
C7	2.5055	1.5311	2.8058	3.0179	1.5447	2.4894		2.4894	3.4569	2.1653	3.8669	2.9939	3.5984	3.9131	2.1845	2.1835	2.8337	3.4341	1.0910	1.0920	3.4401	2.6475
C8	2.5055	1.5311	3.0179	1.5447	2.8058	2.4894	2.4894		3.4569	2.1653	3.5984	3.9131	2.1845	2.1835	3.8669	2.9939	3.4400	2.6475	2.8337	3.4341	1.0910	1.0920
H9	1.0917	3.6717	2.1653	2.1653	2.1653	3.4569	3.4569	3.4569		4.7635	2.4350	2.5470	2.4350	2.5470	2.4350	2.5470	4.2464	3.9888	4.2464	3.9888	4.2464	3.9888
H10	3.6717	1.0917	3.4569	3.4569	3.4569	2.1653	2.1653	2.1653	4.7635		4.2464	3.9888	4.2464	3.9888	4.2464	3.9888	2.4350	2.5470	2.4350	2.5470	2.4350	2.5470
H11	2.1667	3.3540	1.0910	2.8337	3.4400	2.1845	3.8669	3.5984	2.4350	4.2464		1.7521	3.7527	2.5598	3.7527	4.2826	2.7976	2.3383	4.9075	4.0708	3.9523	4.5829
H12	2.1537	3.1213	1.0920	3.4341	2.6475	2.1835	2.9939	3.9131	2.5470	3.9888	1.7521		4.2826	3.6937	2.5598	3.6937	2.3383	2.9919	4.0708	2.8264	4.5829	4.6998
H13	2.1667	3.3540	3.4401	1.0910	2.8337	3.8669	3.5984	2.1845	2.4350	4.2464	3.7527	4.2826		1.7521	3.7527	2.5598	4.9075	4.0708	3.9523	4.5829	2.7976	2.3383
H14	2.1537	3.1213	2.6475	1.0920	3.4341	2.9939	3.9131	2.1835	2.5470	3.9888	2.5598	3.6937	1.7521		4.2826	3.6937	4.0708	2.8264	4.5829	4.6998	2.3383	2.9919
H15	2.1667	3.3540	2.8337	3.4401	1.0910	3.5984	2.1845	3.8669	2.4350	4.2464	3.7527	2.5598	3.7527	4.2826		1.7521	3.9523	4.5829	2.7976	2.3383	4.9075	4.0708
H16	2.1537	3.1213	3.4341	2.6475	1.0920	3.9131	2.1835	2.9939	2.5470	3.9888	4.2826	3.6937	2.5598	3.6937	1.7521		4.5829	4.6998	2.3383	2.9919	4.0708	2.8264
H17	3.3540	2.1667	2.1845	3.8669	3.5984	1.0910	2.8337	3.4400	4.2464	2.4350	2.7976	2.3383	4.9075	4.0708	3.9523	4.5829		1.7521	3.7527	2.5598	3.7527	4.2826
H18	3.1213	2.1537	2.1835	2.9939	3.9131	1.0920	3.4341	2.6475	3.9888	2.5470	2.3383	2.9919	4.0708	2.8264	4.5829	4.6998	1.7521		4.2826	3.6937	2.5598	3.6937
H19	3.3540	2.1667	3.8669	3.5984	2.1845	3.4401	1.0910	2.8337	4.2464	2.4350	4.9075	4.0708	3.9523	4.5829	2.7976	2.3383	3.7527	4.2826		1.7521	3.7527	2.5598
H20	3.1213	2.1537	2.9939	3.9131	2.1835	2.6475	1.0920	3.4341	3.9888	2.5470	4.0708	2.8264	4.5829	4.6998	2.3383	2.9919	2.5598	3.6937	1.7521		4.2826	3.6937
H21	3.3540	2.1667	3.5984	2.1845	3.8669	2.8337	3.4401	1.0910	4.2464	2.4350	3.9523	4.5829	2.7976	2.3383	4.9075	4.0708	3.7527	2.5598	3.7527	4.2826		1.7521
H22	3.1213	2.1537	3.9131	2.1835	2.9939	3.4341	2.6475	1.0920	3.9888	2.5470	4.5829	4.6998	2.3383	2.9919	4.0708	2.8264	4.2826	3.6937	2.5598	3.6937	1.7521

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	109.091	C1	C3	H11	110.320
C1	C3	H12	109.235	C1	C4	C8	109.091
C1	C4	H13	110.320	C1	C4	H14	109.235
C1	C5	C7	109.091	C1	C5	H15	110.320
C1	C5	H17	68.472	C2	C6	C3	109.091
C2	C6	H17	110.320	C2	C6	H18	109.235
C2	C7	C5	109.091	C2	C7	H19	110.320
C2	C7	H20	109.235	C2	C8	C4	109.091
C2	C8	H21	110.320	C2	C8	H22	109.235
C3	C1	C4	108.771	C3	C1	C5	108.771
C3	C1	H9	110.163	C3	C6	H17	110.774
C3	C6	H18	110.633	C4	C1	C5	108.771
C4	C1	H9	110.163	C4	C8	H21	110.774
C4	C8	H22	110.633	C5	C1	H9	110.163
C5	C7	H19	110.774	C5	C7	H20	110.633
C6	C2	C7	108.771	C6	C2	C8	108.771
C6	C2	H10	110.163	C6	C3	H11	110.774
C6	C3	H12	110.633	C7	C2	C8	108.771
C7	C2	H10	110.163	C7	C5	H15	110.774
C7	C5	H16	110.633	C8	C2	H10	110.163
C8	C4	H13	110.774	C8	C4	H14	110.633
H11	C3	H12	106.761	H13	C4	H14	106.761
H15	C5	H16	106.761	H17	C6	H18	106.761
H19	C7	H20	106.761	H21	C8	H22	106.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-312.305835
Energy at 298.15K	-312.323391
HF Energy	-311.123749
Nuclear repulsion energy	415.229025

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	2960	0.00
2	A₁	3143	2937	0.00
3	A₁	3121	2917	0.00
4	A₁	1576	1472	0.00
5	A₁	1404	1312	0.00
6	A₁	1298	1213	0.00
7	A₁	1070	1000	0.00
8	A₁	955	892	0.00
9	A₁	828	774	0.00
10	A₁	646	604	0.00
11	A₁	126	117	0.00
12	A₂	3182	2973	10.74
13	A₂	3140	2934	118.06
14	A₂	3113	2909	30.28
15	A₂	1546	1445	1.31
16	A₂	1412	1320	0.62
17	A₂	1166	1090	0.07
18	A₂	1025	957	0.84
19	A₂	836	781	0.33
20	A₂	783	732	0.18
21	E	3188	2978	70.89
21	E	3188	2978	70.89
22	E	3168	2960	10.92
22	E	3168	2960	10.92
23	E	3124	2919	64.80
23	E	3124	2919	64.80
24	E	3116	2911	3.74
24	E	3116	2911	3.74
25	E	1554	1452	6.06
25	E	1554	1452	6.06
26	E	1537	1436	0.09
26	E	1537	1436	0.09
27	E	1426	1332	0.06
27	E	1426	1332	0.06
28	E	1400	1308	0.09
28	E	1400	1308	0.09
29	E	1368	1278	0.03
29	E	1368	1278	0.03
30	E	1343	1255	1.54
30	E	1343	1255	1.54
31	E	1293	1208	0.59
31	E	1293	1208	0.59
32	E	1181	1104	0.04
32	E	1181	1104	0.04
33	E	1146	1071	0.28
33	E	1146	1071	0.28
34	E	1117	1043	0.15
34	E	1117	1043	0.15
35	E	1006	940	0.05
35	E	1006	940	0.05
36	E	915	855	0.74
36	E	915	855	0.74
37	E	854	798	0.81
37	E	854	798	0.81
38	E	506	473	0.06
38	E	506	473	0.06
39	E	377	353	0.04
39	E	377	353	0.04
40	E	278	260	0.01
40	E	278	260	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46662.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 43601.0 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/6-31G**

A	B	C
0.08239	0.07982	0.07982

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.288
C2	0.000	0.000	-1.288
C3	-0.107	1.431	0.765
C4	1.292	-0.623	0.765
C5	-1.185	-0.808	0.765
C6	0.107	1.431	-0.765
C7	-1.292	-0.623	-0.765
C8	1.185	-0.808	-0.765
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.733	2.030	1.170
H12	-1.043	1.928	1.202
H13	1.391	-1.650	1.170
H14	2.191	-0.061	1.202
H15	-2.124	-0.380	1.170
H16	-1.149	-1.867	1.202
H17	-0.733	2.030	-1.170
H18	1.043	1.928	-1.202
H19	-1.391	-1.650	-1.170
H20	-2.191	-0.061	-1.202
H21	2.124	-0.380	-1.170
H22	1.149	-1.867	-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		2.5762	1.5269	1.5269	1.5269	2.5048	2.5048	2.5048	1.1072	3.6833	2.1613	2.1939	2.1613	2.1939	2.1613	2.1939	3.2711	3.3176	3.2711	3.3176	3.2711	3.3176
C2	2.5762		2.5048	2.5048	2.5048	1.5269	1.5269	1.5269	3.6833	1.1072	3.2711	3.3176	3.2711	3.3176	3.2711	3.3176	2.1613	2.1939	2.1613	2.1939	2.1613	2.1939
C3	1.5269	2.5048		2.4847	2.4847	1.5453	2.8219	3.0039	2.1714	3.4708	1.1084	1.1463	3.4492	2.7747	2.7408	3.4858	2.1205	2.3322	3.8579	3.2312	3.4644	4.0400
C4	1.5269	2.5048	2.4847		2.4847	2.8219	3.0039	1.5453	2.1714	3.4708	2.7408	3.4858	1.1084	1.1463	3.4492	2.7747	3.8579	3.2312	3.4644	4.0400	2.1205	2.3322
C5	1.5269	2.5048	2.4847	2.4847		3.0039	1.5453	2.8219	2.1714	3.4708	3.4492	2.7747	2.7408	3.4858	1.1084	1.1463	3.4644	4.0400	2.1205	2.3322	3.8579	3.2312
C6	2.5048	1.5269	1.5453	2.8219	3.0039		2.4847	2.4847	3.4708	2.1714	2.1205	2.3322	3.8579	3.2312	3.4644	4.0400	1.1084	1.1463	3.4492	2.7747	2.7408	3.4858
C7	2.5048	1.5269	2.8219	3.0039	1.5453	2.4847		2.4847	3.4708	2.1714	3.8579	3.2312	3.4644	4.0400	2.1205	2.3322	2.7408	3.4858	1.1084	1.1463	3.4492	2.7747
C8	2.5048	1.5269	3.0039	1.5453	2.8219	2.4847	2.4847		3.4708	2.1714	3.4644	4.0400	2.1205	2.3322	3.8579	3.2312	3.4492	2.7747	2.7408	3.4858	1.1084	1.1463
H9	1.1072	3.6833	2.1714	2.1714	2.1714	3.4708	3.4708	3.4708		4.7905	2.4816	2.4959	2.4816	2.4959	2.4816	2.4959	4.1676	4.2126	4.1676	4.2126	4.1676	4.2126
H10	3.6833	1.1072	3.4708	3.4708	3.4708	2.1714	2.1714	2.1714	4.7905		4.1676	4.2126	4.1676	4.2126	4.1676	4.2126	2.4816	2.4959	2.4816	2.4959	2.4816	2.4959
H11	2.1613	3.2711	1.1084	2.7408	3.4492	2.1205	3.8579	3.4644	2.4816	4.1676		1.7788	3.7379	2.5495	3.7379	4.3275	2.7616	2.3944	4.8506	4.3072	3.6358	4.5809
H12	2.1939	3.3176	1.1463	3.4858	2.7747	2.3322	3.2312	4.0400	2.4959	4.2126	1.7788		4.3275	3.7970	2.5495	3.7970	2.3944	3.1823	4.3072	3.3254	4.5809	4.9987
H13	2.1613	3.2711	3.4492	1.1084	2.7408	3.8579	3.4644	2.1205	2.4816	4.1676	3.7379	4.3275		1.7788	3.7379	2.5495	4.8506	4.3072	3.6358	4.5809	2.7616	2.3944
H14	2.1939	3.3176	2.7747	1.1463	3.4858	3.2312	4.0400	2.3322	2.4959	4.2126	2.5495	3.7970	1.7788		4.3275	3.7970	4.3072	3.3254	4.5809	4.9987	2.3944	3.1823
H15	2.1613	3.2711	2.7408	3.4492	1.1084	3.4644	2.1205	3.8579	2.4816	4.1676	3.7379	2.5495	3.7379	4.3275		1.7788	3.6358	4.5809	2.7616	2.3944	4.8506	4.3072
H16	2.1939	3.3176	3.4858	2.7747	1.1463	4.0400	2.3322	3.2312	2.4959	4.2126	4.3275	3.7970	2.5495	3.7970	1.7788		4.5809	4.9987	2.3944	3.1823	4.3072	3.3254
H17	3.2711	2.1613	2.1205	3.8579	3.4644	1.1084	2.7408	3.4492	4.1676	2.4816	2.7616	2.3944	4.8506	4.3072	3.6358	4.5809		1.7788	3.7379	2.5495	3.7379	4.3275
H18	3.3176	2.1939	2.3322	3.2312	4.0400	1.1463	3.4858	2.7747	4.2126	2.4959	2.3944	3.1823	4.3072	3.3254	4.5809	4.9987	1.7788		4.3275	3.7970	2.5495	3.7970
H19	3.2711	2.1613	3.8579	3.4644	2.1205	3.4492	1.1084	2.7408	4.1676	2.4816	4.8506	4.3072	3.6358	4.5809	2.7616	2.3944	3.7379	4.3275		1.7788	3.7379	2.5495
H20	3.3176	2.1939	3.2312	4.0400	2.3322	2.7747	1.1463	3.4858	4.2126	2.4959	4.3072	3.3254	4.5809	4.9987	2.3944	3.1823	2.5495	3.7970	1.7788		4.3275	3.7970
H21	3.2711	2.1613	3.4644	2.1205	3.8579	2.7408	3.4492	1.1084	4.1676	2.4816	3.6358	4.5809	2.7616	2.3944	4.8506	4.3072	3.7379	2.5495	3.7379	4.3275		1.7788
H22	3.3176	2.1939	4.0400	2.3322	3.2312	3.4858	2.7747	1.1463	4.2126	2.4959	4.5809	4.9987	2.3944	3.1823	4.3072	3.3254	4.3275	3.7970	2.5495	3.7970	1.7788

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	109.236	C1	C3	H11	109.164
C1	C3	H12	109.486	C1	C4	C8	109.236
C1	C4	H13	109.164	C1	C4	H14	109.486
C1	C5	C7	109.236	C1	C5	H15	109.164
C1	C5	H17	69.912	C2	C6	C3	109.236
C2	C6	H17	109.164	C2	C6	H18	109.486
C2	C7	C5	109.236	C2	C7	H19	109.164
C2	C7	H20	109.486	C2	C8	C4	109.236
C2	C8	H21	109.164	C2	C8	H22	109.486
C3	C1	C4	108.910	C3	C1	C5	108.910
C3	C1	H9	110.026	C3	C6	H17	104.887
C3	C6	H18	119.365	C4	C1	C5	108.910
C4	C1	H9	110.026	C4	C8	H21	104.887
C4	C8	H22	119.365	C5	C1	H9	110.026
C5	C7	H19	104.887	C5	C7	H20	119.365
C6	C2	C7	108.910	C6	C2	C8	108.910
C6	C2	H10	110.026	C6	C3	H11	104.887
C6	C3	H12	119.365	C7	C2	C8	108.910
C7	C2	H10	110.026	C7	C5	H15	104.887
C7	C5	H16	119.365	C8	C2	H10	110.026
C8	C4	H13	104.887	C8	C4	H14	119.365
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: MP2=FULL/6-31G**

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/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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