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 MP3/6-31G*

	hartrees
Energy at 0K	-312.214577
Energy at 298.15K	-312.232108
HF Energy	-311.102357
Nuclear repulsion energy	413.002199

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2938	0.00
2	A₁	3117	2925	0.00
3	A₁	3096	2906	0.00
4	A₁	1588	1491	0.00
5	A₁	1417	1330	0.00
6	A₁	1301	1221	0.00
7	A₁	1071	1005	0.00
8	A₁	959	900	0.00
9	A₁	826	775	0.00
10	A₁	654	613	0.00
11	A₁	104	97	0.00
12	A₂	3142	2950	12.50
13	A₂	3113	2922	129.36
14	A₂	3088	2898	27.49
15	A₂	1560	1464	2.38
16	A₂	1420	1332	0.20
17	A₂	1169	1097	0.04
18	A₂	1031	968	0.83
19	A₂	832	781	0.41
20	A₂	797	748	0.20
21	E	3149	2955	78.63
21	E	3149	2955	78.63
22	E	3128	2936	13.46
22	E	3128	2936	13.46
23	E	3098	2908	61.92
23	E	3098	2908	61.92
24	E	3089	2900	3.90
24	E	3089	2900	3.90
25	E	1567	1471	8.41
25	E	1567	1471	8.41
26	E	1549	1454	0.13
26	E	1549	1454	0.13
27	E	1434	1346	0.01
27	E	1434	1346	0.01
28	E	1408	1322	0.06
28	E	1408	1322	0.06
29	E	1377	1292	0.00
29	E	1377	1292	0.00
30	E	1353	1270	2.39
30	E	1353	1270	2.39
31	E	1299	1219	0.57
31	E	1299	1219	0.57
32	E	1193	1120	0.03
32	E	1193	1120	0.03
33	E	1152	1081	0.25
33	E	1152	1081	0.25
34	E	1119	1050	0.14
34	E	1119	1050	0.14
35	E	1004	943	0.04
35	E	1004	943	0.04
36	E	913	857	1.22
36	E	913	857	1.22
37	E	858	805	0.97
37	E	858	805	0.97
38	E	513	481	0.05
38	E	513	481	0.05
39	E	383	359	0.03
39	E	383	359	0.03
40	E	279	262	0.01
40	E	279	262	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46570.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 43711.1 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 MP3/6-31G*

A	B	C
0.08156	0.07886	0.07886

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

Geometric Data calculated at MP3/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.105	1.441	0.769
C4	1.300	-0.630	0.769
C5	-1.195	-0.811	0.769
C6	0.105	1.441	-0.769
C7	-1.300	-0.630	-0.769
C8	1.195	-0.811	-0.769
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.638	2.079	1.263
H12	-1.090	1.849	1.026
H13	1.481	-1.591	1.263
H14	2.147	0.020	1.026
H15	-2.119	-0.487	1.263
H16	-1.056	-1.869	1.026
H17	-0.638	2.079	-1.263
H18	1.090	1.849	-1.026
H19	-1.481	-1.591	-1.263
H20	-2.147	0.020	-1.026
H21	2.119	-0.487	-1.263
H22	1.056	-1.869	-1.026

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		2.5919	1.5377	1.5377	1.5377	2.5200	2.5200	2.5200	1.0965	3.6884	2.1744	2.1636	2.1744	2.1636	2.1744	2.1636	3.3575	3.1620	3.3575	3.1620	3.3575	3.1620
C2	2.5919		2.5200	2.5200	2.5200	1.5377	1.5377	1.5377	3.6884	1.0965	3.3575	3.1620	3.3575	3.1620	3.3575	3.1620	2.1744	2.1636	2.1744	2.1636	2.1744	2.1636
C3	1.5377	2.5200		2.5021	2.5021	1.5521	2.8426	3.0210	2.1732	3.4758	1.0962	1.0971	3.4574	2.6748	2.8314	3.4531	2.1949	2.1945	3.9007	3.0675	3.5761	3.9398
C4	1.5377	2.5200	2.5021		2.5021	2.8426	3.0210	1.5521	2.1732	3.4758	2.8314	3.4531	1.0962	1.0971	3.4574	2.6748	3.9007	3.0675	3.5761	3.9398	2.1949	2.1945
C5	1.5377	2.5200	2.5021	2.5021		3.0210	1.5521	2.8426	2.1732	3.4758	3.4574	2.6748	2.8314	3.4531	1.0962	1.0971	3.5761	3.9398	2.1949	2.1945	3.9007	3.0675
C6	2.5200	1.5377	1.5521	2.8426	3.0210		2.5021	2.5021	3.4758	2.1732	2.1949	2.1945	3.9007	3.0675	3.5761	3.9398	1.0962	1.0971	3.4574	2.6748	2.8314	3.4531
C7	2.5200	1.5377	2.8426	3.0210	1.5521	2.5021		2.5021	3.4758	2.1732	3.9007	3.0675	3.5761	3.9398	2.1949	2.1945	2.8314	3.4531	1.0962	1.0971	3.4574	2.6748
C8	2.5200	1.5377	3.0210	1.5521	2.8426	2.5021	2.5021		3.4758	2.1732	3.5761	3.9398	2.1949	2.1945	3.9007	3.0675	3.4574	2.6748	2.8314	3.4531	1.0962	1.0971
H9	1.0965	3.6884	2.1732	2.1732	2.1732	3.4758	3.4758	3.4758		4.7850	2.4503	2.5448	2.4503	2.5448	2.4503	2.5448	4.2528	4.0364	4.2528	4.0364	4.2528	4.0364
H10	3.6884	1.0965	3.4758	3.4758	3.4758	2.1732	2.1732	2.1732	4.7850		4.2528	4.0364	4.2528	4.0364	4.2528	4.0364	2.4503	2.5448	2.4503	2.5448	2.4503	2.5448
H11	2.1744	3.3575	1.0962	2.8314	3.4574	2.1949	3.9007	3.5761	2.4503	4.2528		1.7589	3.7658	2.5637	3.7658	4.3020	2.8288	2.3438	4.9330	4.1506	3.8926	4.5818
H12	2.1636	3.1620	1.0971	3.4531	2.6748	2.1945	3.0675	3.9398	2.5448	4.0364	1.7589		4.3020	3.7181	2.5637	3.7181	2.3438	2.9937	4.1506	2.9449	4.5818	4.7581
H13	2.1744	3.3575	3.4574	1.0962	2.8314	3.9007	3.5761	2.1949	2.4503	4.2528	3.7658	4.3020		1.7589	3.7658	2.5637	4.9330	4.1506	3.8926	4.5818	2.8288	2.3438
H14	2.1636	3.1620	2.6748	1.0971	3.4531	3.0675	3.9398	2.1945	2.5448	4.0364	2.5637	3.7181	1.7589		4.3020	3.7181	4.1506	2.9449	4.5818	4.7581	2.3438	2.9937
H15	2.1744	3.3575	2.8314	3.4574	1.0962	3.5761	2.1949	3.9007	2.4503	4.2528	3.7658	2.5637	3.7658	4.3020		1.7589	3.8926	4.5818	2.8288	2.3438	4.9330	4.1506
H16	2.1636	3.1620	3.4531	2.6748	1.0971	3.9398	2.1945	3.0675	2.5448	4.0364	4.3020	3.7181	2.5637	3.7181	1.7589		4.5818	4.7581	2.3438	2.9937	4.1506	2.9449
H17	3.3575	2.1744	2.1949	3.9007	3.5761	1.0962	2.8314	3.4574	4.2528	2.4503	2.8288	2.3438	4.9330	4.1506	3.8926	4.5818		1.7589	3.7658	2.5637	3.7658	4.3020
H18	3.1620	2.1636	2.1945	3.0675	3.9398	1.0971	3.4531	2.6748	4.0364	2.5448	2.3438	2.9937	4.1506	2.9449	4.5818	4.7581	1.7589		4.3020	3.7181	2.5637	3.7181
H19	3.3575	2.1744	3.9007	3.5761	2.1949	3.4574	1.0962	2.8314	4.2528	2.4503	4.9330	4.1506	3.8926	4.5818	2.8288	2.3438	3.7658	4.3020		1.7589	3.7658	2.5637
H20	3.1620	2.1636	3.0675	3.9398	2.1945	2.6748	1.0971	3.4531	4.0364	2.5448	4.1506	2.9449	4.5818	4.7581	2.3438	2.9937	2.5637	3.7181	1.7589		4.3020	3.7181
H21	3.3575	2.1744	3.5761	2.1949	3.9007	2.8314	3.4574	1.0962	4.2528	2.4503	3.8926	4.5818	2.8288	2.3438	4.9330	4.1506	3.7658	2.5637	3.7658	4.3020		1.7589
H22	3.1620	2.1636	3.9398	2.1945	3.0675	3.4531	2.6748	1.0971	4.0364	2.5448	4.5818	4.7581	2.3438	2.9937	4.1506	2.9449	4.3020	3.7181	2.5637	3.7181	1.7589

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	109.291	C1	C3	H11	110.161
C1	C3	H12	109.259	C1	C4	C8	109.291
C1	C4	H13	110.161	C1	C4	H14	109.259
C1	C5	C7	109.291	C1	C5	H15	110.161
C1	C5	H17	69.340	C2	C6	C3	109.291
C2	C6	H17	110.161	C2	C6	H18	109.259
C2	C7	C5	109.291	C2	C7	H19	110.161
C2	C7	H20	109.259	C2	C8	C4	109.291
C2	C8	H21	110.161	C2	C8	H22	109.259
C3	C1	C4	108.893	C3	C1	C5	108.893
C3	C1	H9	110.043	C3	C6	H17	110.772
C3	C6	H18	110.687	C4	C1	C5	108.893
C4	C1	H9	110.043	C4	C8	H21	110.772
C4	C8	H22	110.687	C5	C1	H9	110.043
C5	C7	H19	110.772	C5	C7	H20	110.687
C6	C2	C7	108.893	C6	C2	C8	108.893
C6	C2	H10	110.043	C6	C3	H11	110.772
C6	C3	H12	110.687	C7	C2	C8	108.893
C7	C2	H10	110.043	C7	C5	H15	110.772
C7	C5	H16	110.687	C8	C2	H10	110.043
C8	C4	H13	110.772	C8	C4	H14	110.687
H11	C3	H12	106.634	H13	C4	H14	106.634
H15	C5	H16	106.634	H17	C6	H18	106.634
H19	C7	H20	106.634	H21	C8	H22	106.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-312.214577
Energy at 298.15K	-312.232106
HF Energy	-311.102365
Nuclear repulsion energy	412.989849

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2937	0.00
2	A₁	3117	2925	0.00
3	A₁	3096	2906	0.00
4	A₁	1588	1491	0.00
5	A₁	1417	1330	0.00
6	A₁	1301	1221	0.00
7	A₁	1071	1005	0.00
8	A₁	959	900	0.00
9	A₁	826	775	0.00
10	A₁	654	613	0.00
11	A₁	103	96	0.00
12	A₂	3142	2950	12.28
13	A₂	3113	2922	129.69
14	A₂	3088	2898	27.45
15	A₂	1560	1464	2.38
16	A₂	1420	1332	0.20
17	A₂	1169	1097	0.04
18	A₂	1031	968	0.84
19	A₂	832	781	0.41
20	A₂	797	748	0.20
21	E	3149	2955	78.74
21	E	3149	2955	78.74
22	E	3128	2936	13.25
22	E	3128	2936	13.25
23	E	3098	2908	62.05
23	E	3098	2908	62.05
24	E	3089	2900	3.85
24	E	3089	2900	3.85
25	E	1567	1471	8.41
25	E	1567	1471	8.41
26	E	1549	1454	0.13
26	E	1549	1454	0.13
27	E	1434	1346	0.01
27	E	1434	1346	0.01
28	E	1408	1322	0.06
28	E	1408	1322	0.06
29	E	1377	1292	0.00
29	E	1377	1292	0.00
30	E	1353	1270	2.40
30	E	1353	1270	2.40
31	E	1299	1219	0.56
31	E	1299	1219	0.56
32	E	1193	1120	0.03
32	E	1193	1120	0.03
33	E	1152	1081	0.25
33	E	1152	1081	0.25
34	E	1119	1050	0.14
34	E	1119	1050	0.14
35	E	1004	943	0.04
35	E	1004	943	0.04
36	E	913	857	1.22
36	E	913	857	1.22
37	E	858	805	0.97
37	E	858	805	0.97
38	E	513	481	0.05
38	E	513	481	0.05
39	E	383	359	0.03
39	E	383	359	0.03
40	E	279	262	0.01
40	E	279	262	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46569.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 43710.5 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 MP3/6-31G*

A	B	C
0.08155	0.07885	0.07885

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

Geometric Data calculated at MP3/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.105	1.434	0.767
C4	1.295	-0.626	0.767
C5	-1.190	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.295	-0.626	-0.767
C8	1.190	-0.808	-0.767
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.736	2.035	1.174
H12	-1.043	1.933	1.203
H13	1.394	-1.655	1.174
H14	2.196	-0.064	1.203
H15	-2.130	-0.380	1.174
H16	-1.153	-1.870	1.203
H17	-0.736	2.035	-1.174
H18	1.043	1.933	-1.203
H19	-1.394	-1.655	-1.174
H20	-2.196	-0.064	-1.203
H21	2.130	-0.380	-1.174
H22	1.153	-1.870	-1.203

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		2.5830	1.5308	1.5308	1.5308	2.5114	2.5114	2.5114	1.1092	3.6921	2.1667	2.1983	2.1667	2.1983	2.1667	2.1983	3.2802	3.3239	3.2802	3.3239	3.2802	3.3239
C2	2.5830		2.5114	2.5114	2.5114	1.5308	1.5308	1.5308	3.6921	1.1092	3.2802	3.3239	3.2802	3.3239	3.2802	3.3239	2.1667	2.1983	2.1667	2.1983	2.1667	2.1983
C3	1.5308	2.5114		2.4912	2.4912	1.5488	2.8310	3.0103	2.1764	3.4791	1.1106	1.1478	3.4576	2.7801	2.7488	3.4934	2.1275	2.3344	3.8692	3.2399	3.4723	4.0475
C4	1.5308	2.5114	2.4912		2.4912	2.8310	3.0103	1.5488	2.1764	3.4791	2.7488	3.4934	1.1106	1.1478	3.4576	2.7801	3.8692	3.2399	3.4723	4.0475	2.1275	2.3344
C5	1.5308	2.5114	2.4912	2.4912		3.0103	1.5488	2.8310	2.1764	3.4791	3.4576	2.7801	2.7488	3.4934	1.1106	1.1478	3.4723	4.0475	2.1275	2.3344	3.8692	3.2399
C6	2.5114	1.5308	1.5488	2.8310	3.0103		2.4912	2.4912	3.4791	2.1764	2.1275	2.3344	3.8692	3.2399	3.4723	4.0475	1.1106	1.1478	3.4576	2.7801	2.7488	3.4934
C7	2.5114	1.5308	2.8310	3.0103	1.5488	2.4912		2.4912	3.4791	2.1764	3.8692	3.2399	3.4723	4.0475	2.1275	2.3344	2.7488	3.4934	1.1106	1.1478	3.4576	2.7801
C8	2.5114	1.5308	3.0103	1.5488	2.8310	2.4912	2.4912		3.4791	2.1764	3.4723	4.0475	2.1275	2.3344	3.8692	3.2399	3.4576	2.7801	2.7488	3.4934	1.1106	1.1478
H9	1.1092	3.6921	2.1764	2.1764	2.1764	3.4791	3.4791	3.4791		4.8013	2.4870	2.5016	2.4870	2.5016	2.4870	2.5016	4.1784	4.2206	4.1784	4.2206	4.1784	4.2206
H10	3.6921	1.1092	3.4791	3.4791	3.4791	2.1764	2.1764	2.1764	4.8013		4.1784	4.2206	4.1784	4.2206	4.1784	4.2206	2.4870	2.5016	2.4870	2.5016	2.4870	2.5016
H11	2.1667	3.2802	1.1106	2.7488	3.4576	2.1275	3.8692	3.4723	2.4870	4.1784		1.7815	3.7473	2.5563	3.7473	4.3371	2.7713	2.3992	4.8641	4.3184	3.6451	4.5899
H12	2.1983	3.3239	1.1478	3.4934	2.7801	2.3344	3.2399	4.0475	2.5016	4.2206	1.7815		4.3371	3.8044	2.5563	3.8044	2.3992	3.1842	4.3184	3.3332	4.5899	5.0074
H13	2.1667	3.2802	3.4576	1.1106	2.7488	3.8692	3.4723	2.1275	2.4870	4.1784	3.7473	4.3371		1.7815	3.7473	2.5563	4.8641	4.3184	3.6451	4.5899	2.7713	2.3992
H14	2.1983	3.3239	2.7801	1.1478	3.4934	3.2399	4.0475	2.3344	2.5016	4.2206	2.5563	3.8044	1.7815		4.3371	3.8044	4.3184	3.3332	4.5899	5.0074	2.3992	3.1842
H15	2.1667	3.2802	2.7488	3.4576	1.1106	3.4723	2.1275	3.8692	2.4870	4.1784	3.7473	2.5563	3.7473	4.3371		1.7815	3.6451	4.5899	2.7713	2.3992	4.8641	4.3184
H16	2.1983	3.3239	3.4934	2.7801	1.1478	4.0475	2.3344	3.2399	2.5016	4.2206	4.3371	3.8044	2.5563	3.8044	1.7815		4.5899	5.0074	2.3992	3.1842	4.3184	3.3332
H17	3.2802	2.1667	2.1275	3.8692	3.4723	1.1106	2.7488	3.4576	4.1784	2.4870	2.7713	2.3992	4.8641	4.3184	3.6451	4.5899		1.7815	3.7473	2.5563	3.7473	4.3371
H18	3.3239	2.1983	2.3344	3.2399	4.0475	1.1478	3.4934	2.7801	4.2206	2.5016	2.3992	3.1842	4.3184	3.3332	4.5899	5.0074	1.7815		4.3371	3.8044	2.5563	3.8044
H19	3.2802	2.1667	3.8692	3.4723	2.1275	3.4576	1.1106	2.7488	4.1784	2.4870	4.8641	4.3184	3.6451	4.5899	2.7713	2.3992	3.7473	4.3371		1.7815	3.7473	2.5563
H20	3.3239	2.1983	3.2399	4.0475	2.3344	2.7801	1.1478	3.4934	4.2206	2.5016	4.3184	3.3332	4.5899	5.0074	2.3992	3.1842	2.5563	3.8044	1.7815		4.3371	3.8044
H21	3.2802	2.1667	3.4723	2.1275	3.8692	2.7488	3.4576	1.1106	4.1784	2.4870	3.6451	4.5899	2.7713	2.3992	4.8641	4.3184	3.7473	2.5563	3.7473	4.3371		1.7815
H22	3.3239	2.1983	4.0475	2.3344	3.2399	3.4934	2.7801	1.1478	4.2206	2.5016	4.5899	5.0074	2.3992	3.1842	4.3184	3.3332	4.3371	3.8044	2.5563	3.8044	1.7815

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	109.264	C1	C3	H11	109.191
C1	C3	H12	109.473	C1	C4	C8	109.264
C1	C4	H13	109.191	C1	C4	H14	109.473
C1	C5	C7	109.264	C1	C5	H15	109.191
C1	C5	H17	69.974	C2	C6	C3	109.264
C2	C6	H17	109.191	C2	C6	H18	109.473
C2	C7	C5	109.264	C2	C7	H19	109.191
C2	C7	H20	109.473	C2	C8	C4	109.264
C2	C8	H21	109.191	C2	C8	H22	109.473
C3	C1	C4	108.910	C3	C1	C5	108.910
C3	C1	H9	110.027	C3	C6	H17	105.063
C3	C6	H18	119.178	C4	C1	C5	108.910
C4	C1	H9	110.027	C4	C8	H21	105.063
C4	C8	H22	119.178	C5	C1	H9	110.027
C5	C7	H19	105.063	C5	C7	H20	119.178
C6	C2	C7	108.910	C6	C2	C8	108.910
C6	C2	H10	110.027	C6	C3	H11	105.063
C6	C3	H12	119.178	C7	C2	C8	108.910
C7	C2	H10	110.027	C7	C5	H15	105.063
C7	C5	H16	119.178	C8	C2	H10	110.027
C8	C4	H13	105.063	C8	C4	H14	119.178
H11	C3	H12	104.148	H13	C4	H14	104.148
H15	C5	H16	104.148	H17	C6	H18	104.148
H19	C7	H20	104.148	H21	C8	H22	104.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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