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 QCISD/6-31G*

	hartrees
Energy at 0K	-312.232424
Energy at 298.15K	-312.249921
HF Energy	-311.101738
Nuclear repulsion energy	412.719254

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2941	0.00
2	A₁	3076	2929	0.00
3	A₁	3056	2911	0.00
4	A₁	1577	1502	0.00
5	A₁	1409	1342	0.00
6	A₁	1293	1232	0.00
7	A₁	1065	1015	0.00
8	A₁	955	909	0.00
9	A₁	821	782	0.00
10	A₁	649	618	0.00
11	A₁	104	99	0.00
12	A₂	3101	2953	14.80
13	A₂	3073	2926	141.98
14	A₂	3048	2902	25.43
15	A₂	1549	1475	1.84
16	A₂	1414	1346	0.34
17	A₂	1163	1108	0.04
18	A₂	1025	977	0.85
19	A₂	828	788	0.37
20	A₂	792	755	0.18
21	E	3108	2960	87.17
21	E	3108	2960	87.17
22	E	3086	2939	15.70
22	E	3086	2939	15.70
23	E	3059	2913	64.53
23	E	3059	2913	64.53
24	E	3050	2904	4.23
24	E	3050	2904	4.23
25	E	1557	1483	7.25
25	E	1557	1483	7.25
26	E	1538	1465	0.12
26	E	1538	1465	0.12
27	E	1427	1359	0.00
27	E	1427	1359	0.00
28	E	1401	1334	0.07
28	E	1401	1334	0.07
29	E	1371	1306	0.01
29	E	1371	1306	0.01
30	E	1346	1282	2.12
30	E	1346	1282	2.12
31	E	1291	1230	0.54
31	E	1291	1230	0.54
32	E	1187	1130	0.03
32	E	1187	1130	0.03
33	E	1147	1092	0.24
33	E	1147	1092	0.24
34	E	1113	1060	0.13
34	E	1113	1060	0.13
35	E	999	952	0.04
35	E	999	952	0.04
36	E	907	864	1.11
36	E	907	864	1.11
37	E	853	812	0.85
37	E	853	812	0.85
38	E	510	486	0.04
38	E	510	486	0.04
39	E	381	363	0.03
39	E	381	363	0.03
40	E	279	266	0.01
40	E	279	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46153.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 43951.9 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 QCISD/6-31G*

A	B	C
0.08147	0.07879	0.07879

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

Geometric Data calculated at QCISD/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	-0.106	1.441	0.769
C4	1.301	-0.629	0.769
C5	-1.195	-0.812	0.769
C6	0.106	1.441	-0.769
C7	-1.301	-0.629	-0.769
C8	1.195	-0.812	-0.769
H9	0.000	0.000	2.396
H10	0.000	0.000	-2.396
H11	0.636	2.082	1.265
H12	-1.094	1.850	1.025
H13	1.485	-1.592	1.265
H14	2.150	0.022	1.025
H15	-2.121	-0.490	1.265
H16	-1.055	-1.873	1.025
H17	-0.636	2.082	-1.265
H18	1.094	1.850	-1.025
H19	-1.485	-1.592	-1.265
H20	-2.150	0.022	-1.025
H21	2.121	-0.490	-1.265
H22	1.055	-1.873	-1.025

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		2.5921	1.5381	1.5381	1.5381	2.5203	2.5203	2.5203	1.0995	3.6916	2.1774	2.1666	2.1774	2.1666	2.1774	2.1666	3.3614	3.1639	3.3614	3.1639	3.3614	3.1639
C2	2.5921		2.5203	2.5203	2.5203	1.5381	1.5381	1.5381	3.6916	1.0995	3.3614	3.1639	3.3614	3.1639	3.3614	3.1639	2.1774	2.1666	2.1774	2.1666	2.1774	2.1666
C3	1.5381	2.5203		2.5027	2.5027	1.5524	2.8420	3.0224	2.1757	3.4788	1.0991	1.1000	3.4608	2.6769	2.8350	3.4566	2.1975	2.1972	3.9036	3.0674	3.5814	3.9433
C4	1.5381	2.5203	2.5027		2.5027	2.8420	3.0224	1.5524	2.1757	3.4788	2.8350	3.4566	1.0991	1.1000	3.4608	2.6769	3.9036	3.0674	3.5814	3.9433	2.1975	2.1972
C5	1.5381	2.5203	2.5027	2.5027		3.0224	1.5524	2.8420	2.1757	3.4788	3.4608	2.6769	2.8350	3.4566	1.0991	1.1000	3.5814	3.9433	2.1975	2.1972	3.9036	3.0674
C6	2.5203	1.5381	1.5524	2.8420	3.0224		2.5027	2.5027	3.4788	2.1757	2.1975	2.1972	3.9036	3.0674	3.5814	3.9433	1.0991	1.1000	3.4608	2.6769	2.8350	3.4566
C7	2.5203	1.5381	2.8420	3.0224	1.5524	2.5027		2.5027	3.4788	2.1757	3.9036	3.0674	3.5814	3.9433	2.1975	2.1972	2.8350	3.4566	1.0991	1.1000	3.4608	2.6769
C8	2.5203	1.5381	3.0224	1.5524	2.8420	2.5027	2.5027		3.4788	2.1757	3.5814	3.9433	2.1975	2.1972	3.9036	3.0674	3.4608	2.6769	2.8350	3.4566	1.0991	1.1000
H9	1.0995	3.6916	2.1757	2.1757	2.1757	3.4788	3.4788	3.4788		4.7912	2.4533	2.5492	2.4533	2.5492	2.4533	2.5492	4.2591	4.0404	4.2591	4.0404	4.2591	4.0404
H10	3.6916	1.0995	3.4788	3.4788	3.4788	2.1757	2.1757	2.1757	4.7912		4.2591	4.0404	4.2591	4.0404	4.2591	4.0404	2.4533	2.5492	2.4533	2.5492	2.4533	2.5492
H11	2.1774	3.3614	1.0991	2.8350	3.4608	2.1975	3.9036	3.5814	2.4533	4.2591		1.7622	3.7710	2.5672	3.7710	4.3082	2.8319	2.3472	4.9397	4.1532	3.9016	4.5895
H12	2.1666	3.1639	1.1000	3.4566	2.6769	2.1972	3.0674	3.9433	2.5492	4.0404	1.7622		4.3082	3.7233	2.5672	3.7233	2.3472	2.9992	4.1532	2.9431	4.5895	4.7632
H13	2.1774	3.3614	3.4608	1.0991	2.8350	3.9036	3.5814	2.1975	2.4533	4.2591	3.7710	4.3082		1.7622	3.7710	2.5672	4.9397	4.1532	3.9016	4.5895	2.8319	2.3472
H14	2.1666	3.1639	2.6769	1.1000	3.4566	3.0674	3.9433	2.1972	2.5492	4.0404	2.5672	3.7233	1.7622		4.3082	3.7233	4.1532	2.9431	4.5895	4.7632	2.3472	2.9992
H15	2.1774	3.3614	2.8350	3.4608	1.0991	3.5814	2.1975	3.9036	2.4533	4.2591	3.7710	2.5672	3.7710	4.3082		1.7622	3.9016	4.5895	2.8319	2.3472	4.9397	4.1532
H16	2.1666	3.1639	3.4566	2.6769	1.1000	3.9433	2.1972	3.0674	2.5492	4.0404	4.3082	3.7233	2.5672	3.7233	1.7622		4.5895	4.7632	2.3472	2.9992	4.1532	2.9431
H17	3.3614	2.1774	2.1975	3.9036	3.5814	1.0991	2.8350	3.4608	4.2591	2.4533	2.8319	2.3472	4.9397	4.1532	3.9016	4.5895		1.7622	3.7710	2.5672	3.7710	4.3082
H18	3.1639	2.1666	2.1972	3.0674	3.9433	1.1000	3.4566	2.6769	4.0404	2.5492	2.3472	2.9992	4.1532	2.9431	4.5895	4.7632	1.7622		4.3082	3.7233	2.5672	3.7233
H19	3.3614	2.1774	3.9036	3.5814	2.1975	3.4608	1.0991	2.8350	4.2591	2.4533	4.9397	4.1532	3.9016	4.5895	2.8319	2.3472	3.7710	4.3082		1.7622	3.7710	2.5672
H20	3.1639	2.1666	3.0674	3.9433	2.1972	2.6769	1.1000	3.4566	4.0404	2.5492	4.1532	2.9431	4.5895	4.7632	2.3472	2.9992	2.5672	3.7233	1.7622		4.3082	3.7233
H21	3.3614	2.1774	3.5814	2.1975	3.9036	2.8350	3.4608	1.0991	4.2591	2.4533	3.9016	4.5895	2.8319	2.3472	4.9397	4.1532	3.7710	2.5672	3.7710	4.3082		1.7622
H22	3.1639	2.1666	3.9433	2.1972	3.0674	3.4566	2.6769	1.1000	4.0404	2.5492	4.5895	4.7632	2.3472	2.9992	4.1532	2.9431	4.3082	3.7233	2.5672	3.7233	1.7622

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	109.275	C1	C3	H11	110.205
C1	C3	H12	109.306	C1	C4	C8	109.275
C1	C4	H13	110.205	C1	C4	H14	109.306
C1	C5	C7	109.275	C1	C5	H15	110.205
C1	C5	H17	69.305	C2	C6	C3	109.275
C2	C6	H17	110.205	C2	C6	H18	109.306
C2	C7	C5	109.275	C2	C7	H19	110.205
C2	C7	H20	109.306	C2	C8	C4	109.275
C2	C8	H21	110.205	C2	C8	H22	109.306
C3	C1	C4	108.894	C3	C1	C5	108.894
C3	C1	H9	110.042	C3	C6	H17	110.789
C3	C6	H18	110.711	C4	C1	C5	108.894
C4	C1	H9	110.042	C4	C8	H21	110.789
C4	C8	H22	110.712	C5	C1	H9	110.042
C5	C7	H19	110.789	C5	C7	H20	110.712
C6	C2	C7	108.894	C6	C2	C8	108.894
C6	C2	H10	110.042	C6	C3	H11	110.789
C6	C3	H12	110.711	C7	C2	C8	108.894
C7	C2	H10	110.042	C7	C5	H15	110.789
C7	C5	H16	110.712	C8	C2	H10	110.042
C8	C4	H13	110.789	C8	C4	H14	110.712
H11	C3	H12	106.517	H13	C4	H14	106.517
H15	C5	H16	106.517	H17	C6	H18	106.517
H19	C7	H20	106.517	H21	C8	H22	106.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-312.232424
Energy at 298.15K	-312.249923
HF Energy	-311.101732
Nuclear repulsion energy	412.726606

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2941	0.00
2	A₁	3076	2929	0.00
3	A₁	3056	2911	0.00
4	A₁	1577	1502	0.00
5	A₁	1409	1342	0.00
6	A₁	1293	1232	0.00
7	A₁	1065	1015	0.00
8	A₁	955	910	0.00
9	A₁	821	782	0.00
10	A₁	649	618	0.00
11	A₁	105	100	0.00
12	A₂	3101	2953	14.97
13	A₂	3073	2926	141.81
14	A₂	3048	2902	25.39
15	A₂	1549	1475	1.84
16	A₂	1414	1346	0.33
17	A₂	1163	1108	0.04
18	A₂	1026	977	0.85
19	A₂	828	789	0.37
20	A₂	792	754	0.18
21	E	3108	2960	87.09
21	E	3108	2960	87.09
22	E	3086	2939	15.86
22	E	3086	2939	15.86
23	E	3059	2913	64.42
23	E	3059	2913	64.42
24	E	3050	2904	4.26
24	E	3050	2904	4.26
25	E	1557	1483	7.25
25	E	1557	1483	7.25
26	E	1538	1465	0.12
26	E	1538	1465	0.12
27	E	1427	1359	0.00
27	E	1427	1359	0.00
28	E	1401	1334	0.07
28	E	1401	1334	0.07
29	E	1371	1306	0.01
29	E	1371	1306	0.01
30	E	1346	1282	2.12
30	E	1346	1282	2.12
31	E	1291	1230	0.54
31	E	1291	1230	0.54
32	E	1187	1130	0.03
32	E	1187	1130	0.03
33	E	1147	1092	0.24
33	E	1147	1092	0.24
34	E	1113	1060	0.13
34	E	1113	1060	0.13
35	E	999	952	0.04
35	E	999	952	0.04
36	E	907	864	1.11
36	E	907	864	1.11
37	E	853	812	0.85
37	E	853	812	0.85
38	E	510	486	0.04
38	E	510	486	0.04
39	E	381	363	0.03
39	E	381	363	0.03
40	E	279	266	0.01
40	E	279	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46153.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 43952.2 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 QCISD/6-31G*

A	B	C
0.08147	0.07880	0.07880

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.104	1.435	0.768
C4	1.295	-0.627	0.768
C5	-1.190	-0.808	0.768
C6	0.104	1.435	-0.768
C7	-1.295	-0.627	-0.768
C8	1.190	-0.808	-0.768
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.737	2.036	1.176
H12	-1.043	1.935	1.203
H13	1.394	-1.656	1.176
H14	2.197	-0.064	1.203
H15	-2.132	-0.379	1.176
H16	-1.154	-1.870	1.203
H17	-0.737	2.036	-1.176
H18	1.043	1.935	-1.203
H19	-1.394	-1.656	-1.176
H20	-2.197	-0.064	-1.203
H21	2.132	-0.379	-1.176
H22	1.154	-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		2.5837	1.5312	1.5312	1.5312	2.5121	2.5121	2.5121	1.1106	3.6943	2.1682	2.1995	2.1682	2.1995	2.1682	2.1995	3.2829	3.3246	3.2829	3.3246	3.2829	3.3246
C2	2.5837		2.5121	2.5121	2.5121	1.5312	1.5312	1.5312	3.6943	1.1106	3.2829	3.3246	3.2829	3.3246	3.2829	3.3246	2.1682	2.1995	2.1682	2.1995	2.1682	2.1995
C3	1.5312	2.5121		2.4917	2.4917	1.5492	2.8326	3.0104	2.1777	3.4811	1.1120	1.1487	3.4596	2.7807	2.7507	3.4949	2.1304	2.3341	3.8725	3.2415	3.4738	4.0484
C4	1.5312	2.5121	2.4917		2.4917	2.8326	3.0104	1.5492	2.1777	3.4811	2.7507	3.4949	1.1120	1.1487	3.4596	2.7807	3.8725	3.2415	3.4738	4.0484	2.1304	2.3341
C5	1.5312	2.5121	2.4917	2.4917		3.0104	1.5492	2.8326	2.1777	3.4811	3.4596	2.7807	2.7507	3.4949	1.1120	1.1487	3.4738	4.0484	2.1304	2.3341	3.8725	3.2415
C6	2.5121	1.5312	1.5492	2.8326	3.0104		2.4917	2.4917	3.4811	2.1777	2.1304	2.3341	3.8725	3.2415	3.4738	4.0484	1.1120	1.1487	3.4596	2.7807	2.7507	3.4949
C7	2.5121	1.5312	2.8326	3.0104	1.5492	2.4917		2.4917	3.4811	2.1777	3.8725	3.2415	3.4738	4.0484	2.1304	2.3341	2.7507	3.4949	1.1120	1.1487	3.4596	2.7807
C8	2.5121	1.5312	3.0104	1.5492	2.8326	2.4917	2.4917		3.4811	2.1777	3.4738	4.0484	2.1304	2.3341	3.8725	3.2415	3.4596	2.7807	2.7507	3.4949	1.1120	1.1487
H9	1.1106	3.6943	2.1777	2.1777	2.1777	3.4811	3.4811	3.4811		4.8049	2.4884	2.5038	2.4884	2.5038	2.4884	2.5038	4.1824	4.2223	4.1824	4.2223	4.1824	4.2223
H10	3.6943	1.1106	3.4811	3.4811	3.4811	2.1777	2.1777	2.1777	4.8049		4.1824	4.2223	4.1824	4.2223	4.1824	4.2223	2.4884	2.5038	2.4884	2.5038	2.4884	2.5038
H11	2.1682	3.2829	1.1120	2.7507	3.4596	2.1304	3.8725	3.4738	2.4884	4.1824		1.7832	3.7500	2.5573	3.7500	4.3399	2.7761	2.4003	4.8689	4.3218	3.6477	4.5921
H12	2.1995	3.3246	1.1487	3.4949	2.7807	2.3341	3.2415	4.0484	2.5038	4.2223	1.7832		4.3399	3.8065	2.5573	3.8065	2.4003	3.1836	4.3218	3.3339	4.5921	5.0089
H13	2.1682	3.2829	3.4596	1.1120	2.7507	3.8725	3.4738	2.1304	2.4884	4.1824	3.7500	4.3399		1.7832	3.7500	2.5573	4.8689	4.3218	3.6477	4.5921	2.7761	2.4003
H14	2.1995	3.3246	2.7807	1.1487	3.4949	3.2415	4.0484	2.3341	2.5038	4.2223	2.5573	3.8065	1.7832		4.3399	3.8065	4.3218	3.3339	4.5921	5.0089	2.4003	3.1836
H15	2.1682	3.2829	2.7507	3.4596	1.1120	3.4738	2.1304	3.8725	2.4884	4.1824	3.7500	2.5573	3.7500	4.3399		1.7832	3.6477	4.5921	2.7761	2.4003	4.8689	4.3218
H16	2.1995	3.3246	3.4949	2.7807	1.1487	4.0484	2.3341	3.2415	2.5038	4.2223	4.3399	3.8065	2.5573	3.8065	1.7832		4.5921	5.0089	2.4003	3.1836	4.3218	3.3339
H17	3.2829	2.1682	2.1304	3.8725	3.4738	1.1120	2.7507	3.4596	4.1824	2.4884	2.7761	2.4003	4.8689	4.3218	3.6477	4.5921		1.7832	3.7500	2.5573	3.7500	4.3399
H18	3.3246	2.1995	2.3341	3.2415	4.0484	1.1487	3.4949	2.7807	4.2223	2.5038	2.4003	3.1836	4.3218	3.3339	4.5921	5.0089	1.7832		4.3399	3.8065	2.5573	3.8065
H19	3.2829	2.1682	3.8725	3.4738	2.1304	3.4596	1.1120	2.7507	4.1824	2.4884	4.8689	4.3218	3.6477	4.5921	2.7761	2.4003	3.7500	4.3399		1.7832	3.7500	2.5573
H20	3.3246	2.1995	3.2415	4.0484	2.3341	2.7807	1.1487	3.4949	4.2223	2.5038	4.3218	3.3339	4.5921	5.0089	2.4003	3.1836	2.5573	3.8065	1.7832		4.3399	3.8065
H21	3.2829	2.1682	3.4738	2.1304	3.8725	2.7507	3.4596	1.1120	4.1824	2.4884	3.6477	4.5921	2.7761	2.4003	4.8689	4.3218	3.7500	2.5573	3.7500	4.3399		1.7832
H22	3.3246	2.1995	4.0484	2.3341	3.2415	3.4949	2.7807	1.1487	4.2223	2.5038	4.5921	5.0089	2.4003	3.1836	4.3218	3.3339	4.3399	3.8065	2.5573	3.8065	1.7832

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	109.276	C1	C3	H11	109.200
C1	C3	H12	109.492	C1	C4	C8	109.276
C1	C4	H13	109.200	C1	C4	H14	109.492
C1	C5	C7	109.276	C1	C5	H15	109.200
C1	C5	H17	70.023	C2	C6	C3	109.276
C2	C6	H17	109.200	C2	C6	H18	109.492
C2	C7	C5	109.276	C2	C7	H19	109.200
C2	C7	H20	109.492	C2	C8	C4	109.276
C2	C8	H21	109.200	C2	C8	H22	109.492
C3	C1	C4	108.911	C3	C1	C5	108.911
C3	C1	H9	110.026	C3	C6	H17	105.175
C3	C6	H18	119.055	C4	C1	C5	108.911
C4	C1	H9	110.026	C4	C8	H21	105.175
C4	C8	H22	119.055	C5	C1	H9	110.026
C5	C7	H19	105.175	C5	C7	H20	119.055
C6	C2	C7	108.911	C6	C2	C8	108.911
C6	C2	H10	110.026	C6	C3	H11	105.175
C6	C3	H12	119.055	C7	C2	C8	108.911
C7	C2	H10	110.026	C7	C5	H15	105.175
C7	C5	H16	119.055	C8	C2	H10	110.026
C8	C4	H13	105.175	C8	C4	H14	119.055
H11	C3	H12	104.130	H13	C4	H14	104.130
H15	C5	H16	104.130	H17	C6	H18	104.130
H19	C7	H20	104.130	H21	C8	H22	104.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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