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 B1B95/6-31G

	hartrees
Energy at 0K	-313.040978
Energy at 298.15K	-313.058479
HF Energy	-313.040978
Nuclear repulsion energy	413.883367

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2967	0.00
2	A₁	3096	2953	0.00
3	A₁	3068	2926	0.00
4	A₁	1566	1493	0.00
5	A₁	1382	1318	0.00
6	A₁	1290	1230	0.00
7	A₁	1071	1021	0.00
8	A₁	962	917	0.00
9	A₁	814	776	0.00
10	A₁	630	601	0.00
11	A₁	127	121	0.00
12	A₂	3123	2978	19.67
13	A₂	3094	2951	140.78
14	A₂	3058	2916	37.38
15	A₂	1537	1466	4.76
16	A₂	1409	1343	0.18
17	A₂	1165	1111	0.03
18	A₂	1026	978	0.74
19	A₂	829	791	0.84
20	A₂	785	748	0.38
21	E	3130	2985	85.14
21	E	3130	2985	85.06
22	E	3106	2963	21.49
22	E	3106	2963	21.46
23	E	3072	2930	74.40
23	E	3072	2930	74.35
24	E	3062	2920	6.12
24	E	3062	2920	6.11
25	E	1544	1473	12.85
25	E	1544	1473	12.84
26	E	1531	1461	0.07
26	E	1531	1461	0.08
27	E	1418	1352	0.19
27	E	1418	1352	0.19
28	E	1385	1321	0.01
28	E	1385	1321	0.01
29	E	1374	1310	0.12
29	E	1374	1310	0.12
30	E	1323	1262	2.82
30	E	1323	1262	2.82
31	E	1285	1225	0.83
31	E	1285	1225	0.83
32	E	1189	1134	0.23
32	E	1189	1134	0.22
33	E	1150	1097	0.45
33	E	1150	1097	0.45
34	E	1101	1050	0.05
34	E	1101	1050	0.05
35	E	1000	954	0.05
35	E	1000	954	0.05
36	E	906	864	2.05
36	E	906	864	2.06
37	E	849	810	1.29
37	E	849	810	1.29
38	E	508	484	0.07
38	E	508	484	0.07
39	E	367	350	0.03
39	E	367	350	0.02
40	E	274	261	0.01
40	E	274	261	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46143.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 44007.2 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 B1B95/6-31G

A	B	C
0.08174	0.07936	0.07936

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

Geometric Data calculated at B1B95/6-31G

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	-0.125	1.438	0.764
C4	1.308	-0.611	0.764
C5	-1.183	-0.827	0.764
C6	0.125	1.438	-0.764
C7	-1.308	-0.611	-0.764
C8	1.183	-0.827	-0.764
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.589	2.093	1.273
H12	-1.126	1.821	0.992
H13	1.518	-1.556	1.273
H14	2.140	0.064	0.992
H15	-2.107	-0.536	1.273
H16	-1.014	-1.885	0.992
H17	-0.589	2.093	-1.273
H18	1.126	1.821	-0.992
H19	-1.518	-1.556	-1.273
H20	-2.140	0.064	-0.992
H21	2.107	-0.536	-1.273
H22	1.014	-1.885	-0.992

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		2.5849	1.5369	1.5369	1.5369	2.5120	2.5120	2.5120	1.0945	3.6794	2.1740	2.1620	2.1740	2.1620	2.1740	2.1620	3.3627	3.1309	3.3627	3.1309	3.3627	3.1309
C2	2.5849		2.5120	2.5120	2.5120	1.5369	1.5369	1.5369	3.6794	1.0945	3.3627	3.1309	3.3627	3.1309	3.3627	3.1309	2.1740	2.1620	2.1740	2.1620	2.1740	2.1620
C3	1.5369	2.5120		2.4995	2.4995	1.5477	2.8155	3.0284	2.1719	3.4654	1.0946	1.0958	3.4528	2.6587	2.8431	3.4477	2.1892	2.1894	3.8798	3.0050	3.6090	3.9273
C4	1.5369	2.5120	2.4995		2.4995	2.8155	3.0284	1.5477	2.1719	3.4654	2.8431	3.4477	1.0946	1.0958	3.4528	2.6587	3.8798	3.0050	3.6090	3.9273	2.1892	2.1894
C5	1.5369	2.5120	2.4995	2.4995		3.0284	1.5477	2.8155	2.1719	3.4654	3.4528	2.6587	2.8431	3.4477	1.0946	1.0958	3.6090	3.9273	2.1892	2.1894	3.8798	3.0050
C6	2.5120	1.5369	1.5477	2.8155	3.0284		2.4995	2.4995	3.4654	2.1719	2.1892	2.1894	3.8798	3.0050	3.6090	3.9273	1.0946	1.0958	3.4528	2.6587	2.8431	3.4477
C7	2.5120	1.5369	2.8155	3.0284	1.5477	2.4995		2.4995	3.4654	2.1719	3.8798	3.0050	3.6090	3.9273	2.1892	2.1894	2.8431	3.4477	1.0946	1.0958	3.4528	2.6587
C8	2.5120	1.5369	3.0284	1.5477	2.8155	2.4995	2.4995		3.4654	2.1719	3.6090	3.9273	2.1892	2.1894	3.8798	3.0050	3.4528	2.6587	2.8431	3.4477	1.0946	1.0958
H9	1.0945	3.6794	2.1719	2.1719	2.1719	3.4654	3.4654	3.4654		4.7739	2.4426	2.5554	2.4426	2.5554	2.4426	2.5554	4.2569	4.0002	4.2569	4.0002	4.2569	4.0002
H10	3.6794	1.0945	3.4654	3.4654	3.4654	2.1719	2.1719	2.1719	4.7739		4.2569	4.0002	4.2569	4.0002	4.2569	4.0002	2.4426	2.5554	2.4426	2.5554	2.4426	2.5554
H11	2.1740	3.3627	1.0946	2.8431	3.4528	2.1892	3.8798	3.6090	2.4426	4.2569		1.7586	3.7653	2.5689	3.7653	4.2983	2.8054	2.3435	4.9230	4.0857	3.9619	4.5974
H12	2.1620	3.1309	1.0958	3.4477	2.6587	2.1894	3.0050	3.9273	2.5554	4.0002	1.7586		4.2983	3.7084	2.5689	3.7084	2.3435	3.0007	4.0857	2.8378	4.5974	4.7177
H13	2.1740	3.3627	3.4528	1.0946	2.8431	3.8798	3.6090	2.1892	2.4426	4.2569	3.7653	4.2983		1.7586	3.7653	2.5689	4.9230	4.0857	3.9619	4.5974	2.8054	2.3435
H14	2.1620	3.1309	2.6587	1.0958	3.4477	3.0050	3.9273	2.1894	2.5554	4.0002	2.5689	3.7084	1.7586		4.2983	3.7084	4.0857	2.8378	4.5974	4.7177	2.3435	3.0007
H15	2.1740	3.3627	2.8431	3.4528	1.0946	3.6090	2.1892	3.8798	2.4426	4.2569	3.7653	2.5689	3.7653	4.2983		1.7586	3.9619	4.5974	2.8054	2.3435	4.9230	4.0857
H16	2.1620	3.1309	3.4477	2.6587	1.0958	3.9273	2.1894	3.0050	2.5554	4.0002	4.2983	3.7084	2.5689	3.7084	1.7586		4.5974	4.7177	2.3435	3.0007	4.0857	2.8378
H17	3.3627	2.1740	2.1892	3.8798	3.6090	1.0946	2.8431	3.4528	4.2569	2.4426	2.8054	2.3435	4.9230	4.0857	3.9619	4.5974		1.7586	3.7653	2.5689	3.7653	4.2983
H18	3.1309	2.1620	2.1894	3.0050	3.9273	1.0958	3.4477	2.6587	4.0002	2.5554	2.3435	3.0007	4.0857	2.8378	4.5974	4.7177	1.7586		4.2983	3.7084	2.5689	3.7084
H19	3.3627	2.1740	3.8798	3.6090	2.1892	3.4528	1.0946	2.8431	4.2569	2.4426	4.9230	4.0857	3.9619	4.5974	2.8054	2.3435	3.7653	4.2983		1.7586	3.7653	2.5689
H20	3.1309	2.1620	3.0050	3.9273	2.1894	2.6587	1.0958	3.4477	4.0002	2.5554	4.0857	2.8378	4.5974	4.7177	2.3435	3.0007	2.5689	3.7084	1.7586		4.2983	3.7084
H21	3.3627	2.1740	3.6090	2.1892	3.8798	2.8431	3.4528	1.0946	4.2569	2.4426	3.9619	4.5974	2.8054	2.3435	4.9230	4.0857	3.7653	2.5689	3.7653	4.2983		1.7586
H22	3.1309	2.1620	3.9273	2.1894	3.0050	3.4477	2.6587	1.0958	4.0002	2.5554	4.5974	4.7177	2.3435	3.0007	4.0857	2.8378	4.2983	3.7084	2.5689	3.7084	1.7586

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	109.051	C1	C3	H11	110.279
C1	C3	H12	109.272	C1	C4	C8	109.051
C1	C4	H13	110.279	C1	C4	H14	109.272
C1	C5	C7	109.051	C1	C5	H15	110.279
C1	C5	H17	68.426	C2	C6	C3	109.051
C2	C6	H17	110.279	C2	C6	H18	109.272
C2	C7	C5	109.051	C2	C7	H19	110.279
C2	C7	H20	109.272	C2	C8	C4	109.051
C2	C8	H21	110.279	C2	C8	H22	109.272
C3	C1	C4	108.811	C3	C1	C5	108.811
C3	C1	H9	110.123	C3	C6	H17	110.730
C3	C6	H18	110.673	C4	C1	C5	108.811
C4	C1	H9	110.123	C4	C8	H21	110.730
C4	C8	H22	110.673	C5	C1	H9	110.123
C5	C7	H19	110.730	C5	C7	H20	110.673
C6	C2	C7	108.811	C6	C2	C8	108.811
C6	C2	H10	110.123	C6	C3	H11	110.730
C6	C3	H12	110.673	C7	C2	C8	108.811
C7	C2	H10	110.123	C7	C5	H15	110.730
C7	C5	H16	110.673	C8	C2	H10	110.123
C8	C4	H13	110.730	C8	C4	H14	110.673
H11	C3	H12	106.811	H13	C4	H14	106.811
H15	C5	H16	106.811	H17	C6	H18	106.811
H19	C7	H20	106.811	H21	C8	H22	106.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.173
3	C	-0.288
4	C	-0.288
5	C	-0.288
6	C	-0.288
7	C	-0.288
8	C	-0.288
9	H	0.144
10	H	0.144
11	H	0.149
12	H	0.148
13	H	0.149
14	H	0.148
15	H	0.149
16	H	0.148
17	H	0.149
18	H	0.148
19	H	0.149
20	H	0.148
21	H	0.149
22	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.113	0.000	0.000
y	0.000	-51.113	0.000
z	0.000	0.000	-51.193

Traceless
	x	y	z
x	0.040	0.000	0.000
y	0.000	0.040	0.000
z	0.000	0.000	-0.080

Polar
3z²-r²	-0.161
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.264	0.000	-0.000
y	0.000	11.265	0.000
z	-0.000	0.000	11.184

<r²> (average value of r²) Å²

<r²>	230.833
(<r²>)^1/2	15.193

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-313.040978
Energy at 298.15K
HF Energy	-313.040978
Nuclear repulsion energy	413.879541

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 B1B95/6-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G

A	B	C
0.08175	0.07935	0.07935

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

Geometric Data calculated at B1B95/6-31G

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	-0.106	1.434	0.766
C4	1.294	-0.625	0.766
C5	-1.189	-0.808	0.766
C6	0.106	1.434	-0.766
C7	-1.294	-0.625	-0.766
C8	1.189	-0.808	-0.766
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.736	2.034	1.173
H12	-1.042	1.932	1.203
H13	1.394	-1.654	1.173
H14	2.194	-0.063	1.203
H15	-2.129	-0.380	1.173
H16	-1.152	-1.869	1.203
H17	-0.736	2.034	-1.173
H18	1.042	1.932	-1.203
H19	-1.394	-1.654	-1.173
H20	-2.194	-0.063	-1.203
H21	2.129	-0.380	-1.173
H22	1.152	-1.869	-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		2.5790	1.5300	1.5300	1.5300	2.5085	2.5085	2.5085	1.1082	3.6872	2.1660	2.1970	2.1660	2.1970	2.1660	2.1970	3.2774	3.3211	3.2774	3.3211	3.2774	3.3211
C2	2.5790		2.5085	2.5085	2.5085	1.5300	1.5300	1.5300	3.6872	1.1082	3.2774	3.3211	3.2774	3.3211	3.2774	3.3211	2.1660	2.1970	2.1660	2.1970	2.1660	2.1970
C3	1.5300	2.5085		2.4901	2.4901	1.5468	2.8288	3.0084	2.1746	3.4752	1.1105	1.1473	3.4565	2.7788	2.7478	3.4917	2.1254	2.3327	3.8670	3.2373	3.4705	4.0452
C4	1.5300	2.5085	2.4901		2.4901	2.8288	3.0084	1.5468	2.1746	3.4752	2.7478	3.4917	1.1105	1.1473	3.4565	2.7788	3.8670	3.2373	3.4705	4.0452	2.1254	2.3327
C5	1.5300	2.5085	2.4901	2.4901		3.0084	1.5468	2.8288	2.1746	3.4752	3.4565	2.7788	2.7478	3.4917	1.1105	1.1473	3.4705	4.0452	2.1254	2.3327	3.8670	3.2373
C6	2.5085	1.5300	1.5468	2.8288	3.0084		2.4901	2.4901	3.4752	2.1746	2.1254	2.3327	3.8670	3.2373	3.4705	4.0452	1.1105	1.1473	3.4565	2.7788	2.7478	3.4917
C7	2.5085	1.5300	2.8288	3.0084	1.5468	2.4901		2.4901	3.4752	2.1746	3.8670	3.2373	3.4705	4.0452	2.1254	2.3327	2.7478	3.4917	1.1105	1.1473	3.4565	2.7788
C8	2.5085	1.5300	3.0084	1.5468	2.8288	2.4901	2.4901		3.4752	2.1746	3.4705	4.0452	2.1254	2.3327	3.8670	3.2373	3.4565	2.7788	2.7478	3.4917	1.1105	1.1473
H9	1.1082	3.6872	2.1746	2.1746	2.1746	3.4752	3.4752	3.4752		4.7954	2.4855	2.4996	2.4855	2.4996	2.4855	2.4996	4.1747	4.2168	4.1747	4.2168	4.1747	4.2168
H10	3.6872	1.1082	3.4752	3.4752	3.4752	2.1746	2.1746	2.1746	4.7954		4.1747	4.2168	4.1747	4.2168	4.1747	4.2168	2.4855	2.4996	2.4855	2.4996	2.4855	2.4996
H11	2.1660	3.2774	1.1105	2.7478	3.4565	2.1254	3.8670	3.4705	2.4855	4.1747		1.7811	3.7462	2.5549	3.7462	4.3353	2.7691	2.3974	4.8619	4.3158	3.6432	4.5877
H12	2.1970	3.3211	1.1473	3.4917	2.7788	2.3327	3.2373	4.0452	2.4996	4.2168	1.7811		4.3353	3.8024	2.5549	3.8024	2.3974	3.1828	4.3158	3.3306	4.5877	5.0046
H13	2.1660	3.2774	3.4565	1.1105	2.7478	3.8670	3.4705	2.1254	2.4855	4.1747	3.7462	4.3353		1.7811	3.7462	2.5549	4.8619	4.3158	3.6432	4.5877	2.7691	2.3974
H14	2.1970	3.3211	2.7788	1.1473	3.4917	3.2373	4.0452	2.3327	2.4996	4.2168	2.5549	3.8024	1.7811		4.3353	3.8024	4.3158	3.3306	4.5877	5.0046	2.3974	3.1828
H15	2.1660	3.2774	2.7478	3.4565	1.1105	3.4705	2.1254	3.8670	2.4855	4.1747	3.7462	2.5549	3.7462	4.3353		1.7811	3.6432	4.5877	2.7691	2.3974	4.8619	4.3158
H16	2.1970	3.3211	3.4917	2.7788	1.1473	4.0452	2.3327	3.2373	2.4996	4.2168	4.3353	3.8024	2.5549	3.8024	1.7811		4.5877	5.0046	2.3974	3.1828	4.3158	3.3306
H17	3.2774	2.1660	2.1254	3.8670	3.4705	1.1105	2.7478	3.4565	4.1747	2.4855	2.7691	2.3974	4.8619	4.3158	3.6432	4.5877		1.7811	3.7462	2.5549	3.7462	4.3353
H18	3.3211	2.1970	2.3327	3.2373	4.0452	1.1473	3.4917	2.7788	4.2168	2.4996	2.3974	3.1828	4.3158	3.3306	4.5877	5.0046	1.7811		4.3353	3.8024	2.5549	3.8024
H19	3.2774	2.1660	3.8670	3.4705	2.1254	3.4565	1.1105	2.7478	4.1747	2.4855	4.8619	4.3158	3.6432	4.5877	2.7691	2.3974	3.7462	4.3353		1.7811	3.7462	2.5549
H20	3.3211	2.1970	3.2373	4.0452	2.3327	2.7788	1.1473	3.4917	4.2168	2.4996	4.3158	3.3306	4.5877	5.0046	2.3974	3.1828	2.5549	3.8024	1.7811		4.3353	3.8024
H21	3.2774	2.1660	3.4705	2.1254	3.8670	2.7478	3.4565	1.1105	4.1747	2.4855	3.6432	4.5877	2.7691	2.3974	4.8619	4.3158	3.7462	2.5549	3.7462	4.3353		1.7811
H22	3.3211	2.1970	4.0452	2.3327	3.2373	3.4917	2.7788	1.1473	4.2168	2.4996	4.5877	5.0046	2.3974	3.1828	4.3158	3.3306	4.3353	3.8024	2.5549	3.8024	1.7811

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	109.234	C1	C3	H11	109.201
C1	C3	H12	109.464	C1	C4	C8	109.234
C1	C4	H13	109.201	C1	C4	H14	109.464
C1	C5	C7	109.234	C1	C5	H15	109.201
C1	C5	H17	69.936	C2	C6	C3	109.234
C2	C6	H17	109.201	C2	C6	H18	109.464
C2	C7	C5	109.234	C2	C7	H19	109.201
C2	C7	H20	109.464	C2	C8	C4	109.234
C2	C8	H21	109.201	C2	C8	H22	109.464
C3	C1	C4	108.935	C3	C1	C5	108.935
C3	C1	H9	110.002	C3	C6	H17	105.044
C3	C6	H18	119.225	C4	C1	C5	108.935
C4	C1	H9	110.002	C4	C8	H21	105.044
C4	C8	H22	119.225	C5	C1	H9	110.002
C5	C7	H19	105.044	C5	C7	H20	119.225
C6	C2	C7	108.935	C6	C2	C8	108.935
C6	C2	H10	110.002	C6	C3	H11	105.044
C6	C3	H12	119.225	C7	C2	C8	108.935
C7	C2	H10	110.002	C7	C5	H15	105.044
C7	C5	H16	119.225	C8	C2	H10	110.002
C8	C4	H13	105.044	C8	C4	H14	119.225
H11	C3	H12	104.149	H13	C4	H14	104.149
H15	C5	H16	104.149	H17	C6	H18	104.149
H19	C7	H20	104.149	H21	C8	H22	104.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.173
3	C	-0.288
4	C	-0.288
5	C	-0.288
6	C	-0.288
7	C	-0.288
8	C	-0.288
9	H	0.144
10	H	0.144
11	H	0.149
12	H	0.148
13	H	0.149
14	H	0.148
15	H	0.149
16	H	0.148
17	H	0.149
18	H	0.148
19	H	0.149
20	H	0.148
21	H	0.149
22	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.113	0.000	0.000
y	0.000	-51.113	0.000
z	0.000	0.000	-51.193

Traceless
	x	y	z
x	0.040	0.000	0.000
y	0.000	0.040	0.000
z	0.000	0.000	-0.080

Polar
3z²-r²	-0.160
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.264	0.000	-0.000
y	0.000	11.264	0.000
z	-0.000	0.000	11.185

<r²> (average value of r²) Å²

<r²>	230.838
(<r²>)^1/2	15.193

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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