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/6-31+G**

	hartrees
Energy at 0K	-312.315916
Energy at 298.15K	-312.333444
HF Energy	-311.125472
Nuclear repulsion energy	414.967759

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2962	0.00
2	A₁	3132	2941	0.00
3	A₁	3108	2919	0.00
4	A₁	1559	1465	0.00
5	A₁	1395	1310	0.00
6	A₁	1284	1206	0.00
7	A₁	1064	999	0.00
8	A₁	950	892	0.00
9	A₁	824	774	0.00
10	A₁	642	603	0.00
11	A₁	133	125	0.00
12	A₂	3169	2976	13.81
13	A₂	3128	2938	135.65
14	A₂	3099	2910	39.46
15	A₂	1528	1435	3.00
16	A₂	1402	1316	0.02
17	A₂	1151	1081	0.03
18	A₂	1017	955	1.66
19	A₂	831	780	0.57
20	A₂	779	731	0.29
21	E	3174	2981	79.97
21	E	3174	2981	79.97
22	E	3153	2962	13.95
22	E	3153	2962	13.95
23	E	3111	2922	81.35
23	E	3111	2922	81.35
24	E	3102	2913	5.16
24	E	3102	2913	5.16
25	E	1536	1443	9.09
25	E	1536	1443	9.09
26	E	1518	1426	0.17
26	E	1518	1426	0.17
27	E	1413	1327	0.09
27	E	1413	1327	0.09
28	E	1385	1301	0.03
28	E	1385	1301	0.03
29	E	1359	1276	0.01
29	E	1359	1276	0.01
30	E	1331	1250	1.87
30	E	1331	1250	1.87
31	E	1280	1202	0.70
31	E	1280	1202	0.70
32	E	1172	1100	0.18
32	E	1172	1100	0.18
33	E	1136	1067	0.29
33	E	1136	1067	0.29
34	E	1108	1041	0.09
34	E	1108	1041	0.09
35	E	1000	939	0.04
35	E	1000	939	0.04
36	E	908	853	1.25
36	E	908	853	1.25
37	E	847	796	0.66
37	E	847	796	0.66
38	E	503	473	0.03
38	E	503	473	0.03
39	E	374	351	0.09
39	E	374	351	0.09
40	E	276	259	0.02
40	E	276	259	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46360.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 43542.0 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/6-31+G**

A	B	C
0.08228	0.07974	0.07974

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

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

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	-0.127	1.433	0.763
C4	1.304	-0.606	0.763
C5	-1.177	-0.826	0.763
C6	0.127	1.433	-0.763
C7	-1.304	-0.606	-0.763
C8	1.177	-0.826	-0.763
H9	0.000	0.000	2.383
H10	0.000	0.000	-2.383
H11	0.581	2.089	1.273
H12	-1.127	1.812	0.986
H13	1.519	-1.547	1.273
H14	2.133	0.071	0.986
H15	-2.099	-0.542	1.273
H16	-1.005	-1.882	0.986
H17	-0.581	2.089	-1.273
H18	1.127	1.812	-0.986
H19	-1.519	-1.547	-1.273
H20	-2.133	0.071	-0.986
H21	2.099	-0.542	-1.273
H22	1.005	-1.882	-0.986

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		2.5808	1.5320	1.5320	1.5320	2.5066	2.5066	2.5066	1.0925	3.6732	2.1682	2.1554	2.1682	2.1554	2.1682	2.1554	3.3573	3.1204	3.3573	3.1204	3.3573	3.1204
C2	2.5808		2.5066	2.5066	2.5066	1.5320	1.5320	1.5320	3.6732	1.0925	3.3573	3.1204	3.3573	3.1204	3.3573	3.1204	2.1682	2.1554	2.1682	2.1554	2.1682	2.1554
C3	1.5320	2.5066		2.4911	2.4911	1.5461	2.8050	3.0216	2.1666	3.4586	1.0919	1.0929	3.4423	2.6481	2.8369	3.4365	2.1862	2.1855	3.8678	2.9894	3.6053	3.9153
C4	1.5320	2.5066	2.4911		2.4911	2.8050	3.0216	1.5461	2.1666	3.4586	2.8369	3.4365	1.0919	1.0929	3.4423	2.6481	3.8678	2.9894	3.6053	3.9153	2.1862	2.1855
C5	1.5320	2.5066	2.4911	2.4911		3.0216	1.5461	2.8050	2.1666	3.4586	3.4423	2.6481	2.8369	3.4365	1.0919	1.0929	3.6053	3.9153	2.1862	2.1855	3.8678	2.9894
C6	2.5066	1.5320	1.5461	2.8050	3.0216		2.4911	2.4911	3.4586	2.1666	2.1862	2.1855	3.8678	2.9894	3.6053	3.9153	1.0919	1.0929	3.4423	2.6481	2.8369	3.4365
C7	2.5066	1.5320	2.8050	3.0216	1.5461	2.4911		2.4911	3.4586	2.1666	3.8678	2.9894	3.6053	3.9153	2.1862	2.1855	2.8369	3.4365	1.0919	1.0929	3.4423	2.6481
C8	2.5066	1.5320	3.0216	1.5461	2.8050	2.4911	2.4911		3.4586	2.1666	3.6053	3.9153	2.1862	2.1855	3.8678	2.9894	3.4423	2.6481	2.8369	3.4365	1.0919	1.0929
H9	1.0925	3.6732	2.1666	2.1666	2.1666	3.4586	3.4586	3.4586		4.7657	2.4357	2.5502	2.4357	2.5502	2.4357	2.5502	4.2503	3.9881	4.2503	3.9881	4.2503	3.9881
H10	3.6732	1.0925	3.4586	3.4586	3.4586	2.1666	2.1666	2.1666	4.7657		4.2503	3.9881	4.2503	3.9881	4.2503	3.9881	2.4357	2.5502	2.4357	2.5502	2.4357	2.5502
H11	2.1682	3.3573	1.0919	2.8369	3.4423	2.1862	3.8678	3.6053	2.4357	4.2503		1.7540	3.7553	2.5622	3.7553	4.2858	2.7982	2.3410	4.9103	4.0670	3.9633	4.5886
H12	2.1554	3.1204	1.0929	3.4365	2.6481	2.1855	2.9894	3.9153	2.5502	3.9881	1.7540		4.2858	3.6960	2.5622	3.6960	2.3410	2.9961	4.0670	2.8168	4.5886	4.6996
H13	2.1682	3.3573	3.4423	1.0919	2.8369	3.8678	3.6053	2.1862	2.4357	4.2503	3.7553	4.2858		1.7540	3.7553	2.5622	4.9103	4.0670	3.9633	4.5886	2.7982	2.3410
H14	2.1554	3.1204	2.6481	1.0929	3.4365	2.9894	3.9153	2.1855	2.5502	3.9881	2.5622	3.6960	1.7540		4.2858	3.6960	4.0670	2.8168	4.5886	4.6996	2.3410	2.9961
H15	2.1682	3.3573	2.8369	3.4423	1.0919	3.6053	2.1862	3.8678	2.4357	4.2503	3.7553	2.5622	3.7553	4.2858		1.7540	3.9633	4.5886	2.7982	2.3410	4.9103	4.0670
H16	2.1554	3.1204	3.4365	2.6481	1.0929	3.9153	2.1855	2.9894	2.5502	3.9881	4.2858	3.6960	2.5622	3.6960	1.7540		4.5886	4.6996	2.3410	2.9961	4.0670	2.8168
H17	3.3573	2.1682	2.1862	3.8678	3.6053	1.0919	2.8369	3.4423	4.2503	2.4357	2.7982	2.3410	4.9103	4.0670	3.9633	4.5886		1.7540	3.7553	2.5622	3.7553	4.2858
H18	3.1204	2.1554	2.1855	2.9894	3.9153	1.0929	3.4365	2.6481	3.9881	2.5502	2.3410	2.9961	4.0670	2.8168	4.5886	4.6996	1.7540		4.2858	3.6960	2.5622	3.6960
H19	3.3573	2.1682	3.8678	3.6053	2.1862	3.4423	1.0919	2.8369	4.2503	2.4357	4.9103	4.0670	3.9633	4.5886	2.7982	2.3410	3.7553	4.2858		1.7540	3.7553	2.5622
H20	3.1204	2.1554	2.9894	3.9153	2.1855	2.6481	1.0929	3.4365	3.9881	2.5502	4.0670	2.8168	4.5886	4.6996	2.3410	2.9961	2.5622	3.6960	1.7540		4.2858	3.6960
H21	3.3573	2.1682	3.6053	2.1862	3.8678	2.8369	3.4423	1.0919	4.2503	2.4357	3.9633	4.5886	2.7982	2.3410	4.9103	4.0670	3.7553	2.5622	3.7553	4.2858		1.7540
H22	3.1204	2.1554	3.9153	2.1855	2.9894	3.4365	2.6481	1.0929	3.9881	2.5502	4.5886	4.6996	2.3410	2.9961	4.0670	2.8168	4.2858	3.6960	2.5622	3.6960	1.7540

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	109.039	C1	C3	H11	110.321
C1	C3	H12	109.253	C1	C4	C8	109.039
C1	C4	H13	110.321	C1	C4	H14	109.253
C1	C5	C7	109.039	C1	C5	H15	110.321
C1	C5	H17	68.360	C2	C6	C3	109.039
C2	C6	H17	110.321	C2	C6	H18	109.253
C2	C7	C5	109.039	C2	C7	H19	110.321
C2	C7	H20	109.253	C2	C8	C4	109.039
C2	C8	H21	110.321	C2	C8	H22	109.253
C3	C1	C4	108.780	C3	C1	C5	108.780
C3	C1	H9	110.154	C3	C6	H17	110.761
C3	C6	H18	110.642	C4	C1	C5	108.780
C4	C1	H9	110.154	C4	C8	H21	110.761
C4	C8	H22	110.642	C5	C1	H9	110.154
C5	C7	H19	110.761	C5	C7	H20	110.642
C6	C2	C7	108.780	C6	C2	C8	108.780
C6	C2	H10	110.154	C6	C3	H11	110.761
C6	C3	H12	110.642	C7	C2	C8	108.780
C7	C2	H10	110.154	C7	C5	H15	110.761
C7	C5	H16	110.642	C8	C2	H10	110.154
C8	C4	H13	110.761	C8	C4	H14	110.642
H11	C3	H12	106.800	H13	C4	H14	106.800
H15	C5	H16	106.800	H17	C6	H18	106.800
H19	C7	H20	106.800	H21	C8	H22	106.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

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

	hartrees
Energy at 0K	-312.315916
Energy at 298.15K	-312.333444
HF Energy	-311.125471
Nuclear repulsion energy	414.967523

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2962	0.00
2	A₁	3132	2942	0.00
3	A₁	3108	2919	0.00
4	A₁	1559	1465	0.00
5	A₁	1395	1310	0.00
6	A₁	1284	1206	0.00
7	A₁	1064	999	0.00
8	A₁	950	892	0.00
9	A₁	824	774	0.00
10	A₁	642	603	0.00
11	A₁	133	125	0.00
12	A₂	3169	2976	14.13
13	A₂	3129	2938	134.61
14	A₂	3099	2910	40.25
15	A₂	1528	1435	2.99
16	A₂	1402	1316	0.02
17	A₂	1151	1081	0.03
18	A₂	1017	955	1.65
19	A₂	831	780	0.57
20	A₂	779	731	0.30
21	E	3174	2981	79.83
21	E	3174	2981	79.83
22	E	3153	2961	14.22
22	E	3153	2961	14.22
23	E	3111	2921	81.30
23	E	3111	2921	81.30
24	E	3102	2913	5.27
24	E	3102	2913	5.27
25	E	1536	1443	9.08
25	E	1536	1443	9.08
26	E	1518	1426	0.17
26	E	1518	1426	0.17
27	E	1413	1327	0.09
27	E	1413	1327	0.09
28	E	1385	1301	0.03
28	E	1385	1301	0.03
29	E	1359	1276	0.01
29	E	1359	1276	0.01
30	E	1331	1250	1.87
30	E	1331	1250	1.87
31	E	1280	1202	0.70
31	E	1280	1202	0.70
32	E	1172	1100	0.18
32	E	1172	1100	0.18
33	E	1136	1067	0.29
33	E	1136	1067	0.29
34	E	1108	1041	0.09
34	E	1108	1041	0.09
35	E	1000	939	0.04
35	E	1000	939	0.04
36	E	908	853	1.26
36	E	908	853	1.26
37	E	847	796	0.66
37	E	847	796	0.66
38	E	503	473	0.03
38	E	503	473	0.03
39	E	374	351	0.09
39	E	374	351	0.09
40	E	276	259	0.02
40	E	276	259	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46360.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 43541.5 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=FULL/6-31+G**

A	B	C
0.08228	0.07974	0.07974

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

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

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	2.396
H10	0.000	0.000	-2.396
H11	0.733	2.031	1.171
H12	-1.043	1.929	1.202
H13	1.392	-1.651	1.171
H14	2.192	-0.062	1.202
H15	-2.125	-0.380	1.171
H16	-1.149	-1.867	1.202
H17	-0.733	2.031	-1.171
H18	1.043	1.929	-1.202
H19	-1.392	-1.651	-1.171
H20	-2.192	-0.062	-1.202
H21	2.125	-0.380	-1.171
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		2.5772	1.5275	1.5275	1.5275	2.5058	2.5058	2.5058	1.1074	3.6845	2.1624	2.1943	2.1624	2.1943	2.1624	2.1943	3.2726	3.3184	3.2726	3.3184	3.2726	3.3184
C2	2.5772		2.5058	2.5058	2.5058	1.5275	1.5275	1.5275	3.6845	1.1074	3.2726	3.3184	3.2726	3.3184	3.2726	3.3184	2.1624	2.1943	2.1624	2.1943	2.1624	2.1943
C3	1.5275	2.5058		2.4857	2.4857	1.5459	2.8233	3.0049	2.1721	3.4720	1.1088	1.1464	3.4507	2.7753	2.7423	3.4868	2.1215	2.3325	3.8597	3.2323	3.4659	4.0410
C4	1.5275	2.5058	2.4857		2.4857	2.8233	3.0049	1.5459	2.1721	3.4720	2.7423	3.4868	1.1088	1.1464	3.4507	2.7753	3.8597	3.2323	3.4659	4.0410	2.1215	2.3325
C5	1.5275	2.5058	2.4857	2.4857		3.0049	1.5459	2.8233	2.1721	3.4720	3.4507	2.7753	2.7423	3.4868	1.1088	1.1464	3.4659	4.0410	2.1215	2.3325	3.8597	3.2323
C6	2.5058	1.5275	1.5459	2.8233	3.0049		2.4857	2.4857	3.4720	2.1721	2.1215	2.3325	3.8597	3.2323	3.4659	4.0410	1.1088	1.1464	3.4507	2.7753	2.7423	3.4868
C7	2.5058	1.5275	2.8233	3.0049	1.5459	2.4857		2.4857	3.4720	2.1721	3.8597	3.2323	3.4659	4.0410	2.1215	2.3325	2.7423	3.4868	1.1088	1.1464	3.4507	2.7753
C8	2.5058	1.5275	3.0049	1.5459	2.8233	2.4857	2.4857		3.4720	2.1721	3.4659	4.0410	2.1215	2.3325	3.8597	3.2323	3.4507	2.7753	2.7423	3.4868	1.1088	1.1464
H9	1.1074	3.6845	2.1721	2.1721	2.1721	3.4720	3.4720	3.4720		4.7919	2.4826	2.4965	2.4826	2.4965	2.4826	2.4965	4.1692	4.2136	4.1692	4.2136	4.1692	4.2136
H10	3.6845	1.1074	3.4720	3.4720	3.4720	2.1721	2.1721	2.1721	4.7919		4.1692	4.2136	4.1692	4.2136	4.1692	4.2136	2.4826	2.4965	2.4826	2.4965	2.4826	2.4965
H11	2.1624	3.2726	1.1088	2.7423	3.4507	2.1215	3.8597	3.4659	2.4826	4.1692		1.7791	3.7398	2.5507	3.7398	4.3290	2.7628	2.3951	4.8529	4.3087	3.6376	4.5824
H12	2.1943	3.3184	1.1464	3.4868	2.7753	2.3325	3.2323	4.0410	2.4965	4.2136	1.7791		4.3290	3.7978	2.5507	3.7978	2.3951	3.1826	4.3087	3.3264	4.5824	4.9997
H13	2.1624	3.2726	3.4507	1.1088	2.7423	3.8597	3.4659	2.1215	2.4826	4.1692	3.7398	4.3290		1.7791	3.7398	2.5507	4.8529	4.3087	3.6376	4.5824	2.7628	2.3951
H14	2.1943	3.3184	2.7753	1.1464	3.4868	3.2323	4.0410	2.3325	2.4965	4.2136	2.5507	3.7978	1.7791		4.3290	3.7978	4.3087	3.3264	4.5824	4.9997	2.3951	3.1826
H15	2.1624	3.2726	2.7423	3.4507	1.1088	3.4659	2.1215	3.8597	2.4826	4.1692	3.7398	2.5507	3.7398	4.3290		1.7791	3.6376	4.5824	2.7628	2.3951	4.8529	4.3087
H16	2.1943	3.3184	3.4868	2.7753	1.1464	4.0410	2.3325	3.2323	2.4965	4.2136	4.3290	3.7978	2.5507	3.7978	1.7791		4.5824	4.9997	2.3951	3.1826	4.3087	3.3264
H17	3.2726	2.1624	2.1215	3.8597	3.4659	1.1088	2.7423	3.4507	4.1692	2.4826	2.7628	2.3951	4.8529	4.3087	3.6376	4.5824		1.7791	3.7398	2.5507	3.7398	4.3290
H18	3.3184	2.1943	2.3325	3.2323	4.0410	1.1464	3.4868	2.7753	4.2136	2.4965	2.3951	3.1826	4.3087	3.3264	4.5824	4.9997	1.7791		4.3290	3.7978	2.5507	3.7978
H19	3.2726	2.1624	3.8597	3.4659	2.1215	3.4507	1.1088	2.7423	4.1692	2.4826	4.8529	4.3087	3.6376	4.5824	2.7628	2.3951	3.7398	4.3290		1.7791	3.7398	2.5507
H20	3.3184	2.1943	3.2323	4.0410	2.3325	2.7753	1.1464	3.4868	4.2136	2.4965	4.3087	3.3264	4.5824	4.9997	2.3951	3.1826	2.5507	3.7978	1.7791		4.3290	3.7978
H21	3.2726	2.1624	3.4659	2.1215	3.8597	2.7423	3.4507	1.1088	4.1692	2.4826	3.6376	4.5824	2.7628	2.3951	4.8529	4.3087	3.7398	2.5507	3.7398	4.3290		1.7791
H22	3.3184	2.1943	4.0410	2.3325	3.2323	3.4868	2.7753	1.1464	4.2136	2.4965	4.5824	4.9997	2.3951	3.1826	4.3087	3.3264	4.3290	3.7978	2.5507	3.7978	1.7791

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	109.238	C1	C3	H11	109.184
C1	C3	H12	109.480	C1	C4	C8	109.238
C1	C4	H13	109.184	C1	C4	H14	109.479
C1	C5	C7	109.238	C1	C5	H15	109.184
C1	C5	H17	69.916	C2	C6	C3	109.238
C2	C6	H17	109.184	C2	C6	H18	109.480
C2	C7	C5	109.238	C2	C7	H19	109.184
C2	C7	H20	109.479	C2	C8	C4	109.238
C2	C8	H21	109.184	C2	C8	H22	109.479
C3	C1	C4	108.912	C3	C1	C5	108.912
C3	C1	H9	110.025	C3	C6	H17	104.902
C3	C6	H18	119.344	C4	C1	C5	108.912
C4	C1	H9	110.025	C4	C8	H21	104.902
C4	C8	H22	119.343	C5	C1	H9	110.025
C5	C7	H19	104.902	C5	C7	H20	119.343
C6	C2	C7	108.912	C6	C2	C8	108.912
C6	C2	H10	110.025	C6	C3	H11	104.902
C6	C3	H12	119.344	C7	C2	C8	108.912
C7	C2	H10	110.025	C7	C5	H15	104.902
C7	C5	H16	119.343	C8	C2	H10	110.025
C8	C4	H13	104.902	C8	C4	H14	119.343
H11	C3	H12	104.153	H13	C4	H14	104.153
H15	C5	H16	104.153	H17	C6	H18	104.153
H19	C7	H20	104.153	H21	C8	H22	104.153

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/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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