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 CID/6-311G*

	hartrees
Energy at 0K	-312.062678
Energy at 298.15K	-312.080417
HF Energy	-311.154828
Nuclear repulsion energy	414.934331

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	2964	0.00
2	A₁	3177	2951	0.00
3	A₁	3157	2933	0.00
4	A₁	1624	1509	0.00
5	A₁	1460	1357	0.00
6	A₁	1340	1245	0.00
7	A₁	1094	1017	0.00
8	A₁	985	916	0.00
9	A₁	841	782	0.00
10	A₁	667	620	0.00
11	A₁	94	87	0.00
12	A₂	3202	2975	17.34
13	A₂	3175	2950	177.60
14	A₂	3146	2923	31.71
15	A₂	1593	1480	3.70
16	A₂	1461	1357	0.22
17	A₂	1205	1120	0.00
18	A₂	1055	980	1.47
19	A₂	851	790	0.95
20	A₂	817	759	0.33
21	E	3209	2982	111.58
21	E	3209	2982	111.58
22	E	3184	2959	17.30
22	E	3184	2959	17.30
23	E	3160	2936	79.28
23	E	3160	2936	79.28
24	E	3148	2925	4.11
24	E	3148	2925	4.11
25	E	1601	1488	9.99
25	E	1601	1488	9.99
26	E	1579	1467	0.17
26	E	1579	1467	0.17
27	E	1472	1368	0.31
27	E	1472	1368	0.31
28	E	1449	1347	0.02
28	E	1449	1347	0.02
29	E	1417	1317	0.01
29	E	1417	1317	0.01
30	E	1395	1296	3.21
30	E	1395	1296	3.21
31	E	1337	1242	0.57
31	E	1337	1242	0.57
32	E	1223	1136	0.02
32	E	1223	1136	0.02
33	E	1182	1098	0.28
33	E	1182	1098	0.28
34	E	1147	1065	0.15
34	E	1147	1065	0.15
35	E	1026	953	0.02
35	E	1026	953	0.02
36	E	931	865	1.75
36	E	931	865	1.75
37	E	875	813	1.18
37	E	875	813	1.18
38	E	528	491	0.03
38	E	528	491	0.03
39	E	393	365	0.02
39	E	393	365	0.02
40	E	288	268	0.01
40	E	288	268	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47612.2 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 44236.5 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 CID/6-311G*

A	B	C
0.08230	0.07951	0.07951

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

Geometric Data calculated at CID/6-311G*

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	-0.095	1.435	0.767
C4	1.290	-0.636	0.767
C5	-1.196	-0.800	0.767
C6	0.095	1.435	-0.767
C7	-1.290	-0.636	-0.767
C8	1.196	-0.800	-0.767
H9	0.000	0.000	2.379
H10	0.000	0.000	-2.379
H11	0.655	2.060	1.248
H12	-1.063	1.855	1.035
H13	1.457	-1.597	1.248
H14	2.138	-0.007	1.035
H15	-2.112	-0.463	1.248
H16	-1.075	-1.848	1.035
H17	-0.655	2.060	-1.248
H18	1.063	1.855	-1.035
H19	-1.457	-1.597	-1.248
H20	-2.138	-0.007	-1.035
H21	2.112	-0.463	-1.248
H22	1.075	-1.848	-1.035

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	1.5306	1.5306	1.5306	2.5102	2.5102	2.5102	1.0887	3.6695	2.1622	2.1530	2.1622	2.1530	2.1622	2.1530	3.3340	3.1585	3.3340	3.1585	3.3340	3.1585
C2	2.5808		2.5102	2.5102	2.5102	1.5306	1.5306	1.5306	3.6695	1.0887	3.3340	3.1585	3.3340	3.1585	3.3340	3.1585	2.1622	2.1530	2.1622	2.1530	2.1622	2.1530
C3	1.5306	2.5102		2.4912	2.4912	1.5454	2.8407	3.0019	2.1605	3.4591	1.0880	1.0888	3.4400	2.6710	2.8111	3.4367	2.1825	2.1823	3.8871	3.0819	3.5397	3.9233
C4	1.5306	2.5102	2.4912		2.4912	2.8407	3.0019	1.5454	2.1605	3.4591	2.8111	3.4367	1.0880	1.0888	3.4400	2.6710	3.8871	3.0819	3.5397	3.9233	2.1825	2.1823
C5	1.5306	2.5102	2.4912	2.4912		3.0019	1.5454	2.8407	2.1605	3.4591	3.4400	2.6710	2.8111	3.4367	1.0880	1.0888	3.5397	3.9233	2.1825	2.1823	3.8871	3.0819
C6	2.5102	1.5306	1.5454	2.8407	3.0019		2.4912	2.4912	3.4591	2.1605	2.1825	2.1823	3.8871	3.0819	3.5397	3.9233	1.0880	1.0888	3.4400	2.6710	2.8111	3.4367
C7	2.5102	1.5306	2.8407	3.0019	1.5454	2.4912		2.4912	3.4591	2.1605	3.8871	3.0819	3.5397	3.9233	2.1825	2.1823	2.8111	3.4367	1.0880	1.0888	3.4400	2.6710
C8	2.5102	1.5306	3.0019	1.5454	2.8407	2.4912	2.4912		3.4591	2.1605	3.5397	3.9233	2.1825	2.1823	3.8871	3.0819	3.4400	2.6710	2.8111	3.4367	1.0880	1.0888
H9	1.0887	3.6695	2.1605	2.1605	2.1605	3.4591	3.4591	3.4591		4.7581	2.4399	2.5253	2.4399	2.5253	2.4399	2.5253	4.2222	4.0279	4.2222	4.0279	4.2222	4.0279
H10	3.6695	1.0887	3.4591	3.4591	3.4591	2.1605	2.1605	2.1605	4.7581		4.2222	4.0279	4.2222	4.0279	4.2222	4.0279	2.4399	2.5253	2.4399	2.5253	2.4399	2.5253
H11	2.1622	3.3340	1.0880	2.8111	3.4400	2.1825	3.8871	3.5397	2.4399	4.2222		1.7434	3.7443	2.5526	3.7443	4.2791	2.8183	2.3278	4.9055	4.1569	3.8362	4.5453
H12	2.1530	3.1585	1.0888	3.4367	2.6710	2.1823	3.0819	3.9233	2.5253	4.0279	1.7434		4.2791	3.7027	2.5526	3.7027	2.3278	2.9671	4.1569	2.9835	4.5453	4.7499
H13	2.1622	3.3340	3.4400	1.0880	2.8111	3.8871	3.5397	2.1825	2.4399	4.2222	3.7443	4.2791		1.7434	3.7443	2.5526	4.9055	4.1569	3.8362	4.5453	2.8183	2.3278
H14	2.1530	3.1585	2.6710	1.0888	3.4367	3.0819	3.9233	2.1823	2.5253	4.0279	2.5526	3.7027	1.7434		4.2791	3.7027	4.1569	2.9835	4.5453	4.7499	2.3278	2.9671
H15	2.1622	3.3340	2.8111	3.4400	1.0880	3.5397	2.1825	3.8871	2.4399	4.2222	3.7443	2.5526	3.7443	4.2791		1.7434	3.8362	4.5453	2.8183	2.3278	4.9055	4.1569
H16	2.1530	3.1585	3.4367	2.6710	1.0888	3.9233	2.1823	3.0819	2.5253	4.0279	4.2791	3.7027	2.5526	3.7027	1.7434		4.5453	4.7499	2.3278	2.9671	4.1569	2.9835
H17	3.3340	2.1622	2.1825	3.8871	3.5397	1.0880	2.8111	3.4400	4.2222	2.4399	2.8183	2.3278	4.9055	4.1569	3.8362	4.5453		1.7434	3.7443	2.5526	3.7443	4.2791
H18	3.1585	2.1530	2.1823	3.0819	3.9233	1.0888	3.4367	2.6710	4.0279	2.5253	2.3278	2.9671	4.1569	2.9835	4.5453	4.7499	1.7434		4.2791	3.7027	2.5526	3.7027
H19	3.3340	2.1622	3.8871	3.5397	2.1825	3.4400	1.0880	2.8111	4.2222	2.4399	4.9055	4.1569	3.8362	4.5453	2.8183	2.3278	3.7443	4.2791		1.7434	3.7443	2.5526
H20	3.1585	2.1530	3.0819	3.9233	2.1823	2.6710	1.0888	3.4367	4.0279	2.5253	4.1569	2.9835	4.5453	4.7499	2.3278	2.9671	2.5526	3.7027	1.7434		4.2791	3.7027
H21	3.3340	2.1622	3.5397	2.1825	3.8871	2.8111	3.4400	1.0880	4.2222	2.4399	3.8362	4.5453	2.8183	2.3278	4.9055	4.1569	3.7443	2.5526	3.7443	4.2791		1.7434
H22	3.1585	2.1530	3.9233	2.1823	3.0819	3.4367	2.6710	1.0888	4.0279	2.5253	4.5453	4.7499	2.3278	2.9671	4.1569	2.9835	4.2791	3.7027	2.5526	3.7027	1.7434

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	109.384	C1	C3	H11	110.171
C1	C3	H12	109.396	C1	C4	C8	109.384
C1	C4	H13	110.171	C1	C4	H14	109.396
C1	C5	C7	109.384	C1	C5	H15	110.171
C1	C5	H17	69.715	C2	C6	C3	109.384
C2	C6	H17	110.171	C2	C6	H18	109.396
C2	C7	C5	109.384	C2	C7	H19	110.171
C2	C7	H20	109.396	C2	C8	C4	109.384
C2	C8	H21	110.171	C2	C8	H22	109.396
C3	C1	C4	108.935	C3	C1	C5	108.935
C3	C1	H9	110.003	C3	C6	H17	110.745
C3	C6	H18	110.681	C4	C1	C5	108.935
C4	C1	H9	110.003	C4	C8	H21	110.745
C4	C8	H22	110.681	C5	C1	H9	110.003
C5	C7	H19	110.745	C5	C7	H20	110.681
C6	C2	C7	108.935	C6	C2	C8	108.935
C6	C2	H10	110.003	C6	C3	H11	110.745
C6	C3	H12	110.681	C7	C2	C8	108.935
C7	C2	H10	110.003	C7	C5	H15	110.745
C7	C5	H16	110.681	C8	C2	H10	110.003
C8	C4	H13	110.745	C8	C4	H14	110.681
H11	C3	H12	106.423	H13	C4	H14	106.423
H15	C5	H16	106.423	H17	C6	H18	106.423
H19	C7	H20	106.423	H21	C8	H22	106.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-312.062678
Energy at 298.15K	-312.080416
HF Energy	-311.154830
Nuclear repulsion energy	414.930857

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	2964	0.00
2	A₁	3177	2951	0.00
3	A₁	3157	2933	0.00
4	A₁	1624	1509	0.00
5	A₁	1460	1357	0.00
6	A₁	1340	1245	0.00
7	A₁	1094	1017	0.00
8	A₁	985	916	0.00
9	A₁	841	782	0.00
10	A₁	667	620	0.00
11	A₁	94	87	0.00
12	A₂	3202	2975	16.98
13	A₂	3175	2950	178.34
14	A₂	3146	2923	31.37
15	A₂	1593	1480	3.70
16	A₂	1461	1357	0.22
17	A₂	1205	1120	0.00
18	A₂	1055	980	1.47
19	A₂	851	790	0.95
20	A₂	817	759	0.33
21	E	3209	2982	111.67
21	E	3209	2982	111.67
22	E	3184	2959	16.98
22	E	3184	2959	16.98
23	E	3161	2936	79.55
23	E	3161	2936	79.55
24	E	3148	2925	4.03
24	E	3148	2925	4.03
25	E	1601	1488	9.99
25	E	1601	1488	9.99
26	E	1579	1467	0.17
26	E	1579	1467	0.17
27	E	1472	1368	0.31
27	E	1472	1368	0.31
28	E	1449	1346	0.02
28	E	1449	1346	0.02
29	E	1417	1317	0.01
29	E	1417	1317	0.01
30	E	1395	1296	3.22
30	E	1395	1296	3.22
31	E	1337	1242	0.56
31	E	1337	1242	0.56
32	E	1223	1136	0.02
32	E	1223	1136	0.02
33	E	1182	1098	0.27
33	E	1182	1098	0.27
34	E	1147	1065	0.15
34	E	1147	1065	0.15
35	E	1026	953	0.02
35	E	1026	953	0.02
36	E	931	865	1.75
36	E	931	865	1.75
37	E	875	813	1.19
37	E	875	813	1.19
38	E	528	491	0.03
38	E	528	491	0.03
39	E	393	365	0.02
39	E	393	365	0.02
40	E	288	267	0.01
40	E	288	267	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47612.1 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 44236.4 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 CID/6-311G*

A	B	C
0.08229	0.07951	0.07951

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

Geometric Data calculated at CID/6-311G*

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	1.293	-0.623	0.765
C5	-1.186	-0.808	0.765
C6	0.107	1.431	-0.765
C7	-1.293	-0.623	-0.765
C8	1.186	-0.808	-0.765
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.732	2.030	1.169
H12	-1.042	1.929	1.203
H13	1.392	-1.649	1.169
H14	2.192	-0.062	1.203
H15	-2.124	-0.381	1.169
H16	-1.150	-1.867	1.203
H17	-0.732	2.030	-1.169
H18	1.042	1.929	-1.203
H19	-1.392	-1.649	-1.169
H20	-2.192	-0.062	-1.203
H21	2.124	-0.381	-1.169
H22	1.150	-1.867	-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		2.5755	1.5271	1.5271	1.5271	2.5045	2.5045	2.5045	1.1058	3.6813	2.1611	2.1942	2.1611	2.1942	2.1611	2.1942	3.2695	3.3181	3.2695	3.3181	3.2695	3.3181
C2	2.5755		2.5045	2.5045	2.5045	1.5271	1.5271	1.5271	3.6813	1.1058	3.2695	3.3181	3.2695	3.3181	3.2695	3.3181	2.1611	2.1942	2.1611	2.1942	2.1611	2.1942
C3	1.5271	2.5045		2.4852	2.4852	1.5450	2.8221	3.0041	2.1704	3.4692	1.1068	1.1463	3.4487	2.7757	2.7413	3.4862	2.1185	2.3325	3.8567	3.2323	3.4641	4.0406
C4	1.5271	2.5045	2.4852		2.4852	2.8221	3.0041	1.5450	2.1704	3.4692	2.7413	3.4862	1.1068	1.1463	3.4487	2.7757	3.8567	3.2323	3.4641	4.0406	2.1185	2.3325
C5	1.5271	2.5045	2.4852	2.4852		3.0041	1.5450	2.8221	2.1704	3.4692	3.4487	2.7757	2.7413	3.4862	1.1068	1.1463	3.4641	4.0406	2.1185	2.3325	3.8567	3.2323
C6	2.5045	1.5271	1.5450	2.8221	3.0041		2.4852	2.4852	3.4692	2.1704	2.1185	2.3325	3.8567	3.2323	3.4641	4.0406	1.1068	1.1463	3.4487	2.7757	2.7413	3.4862
C7	2.5045	1.5271	2.8221	3.0041	1.5450	2.4852		2.4852	3.4692	2.1704	3.8567	3.2323	3.4641	4.0406	2.1185	2.3325	2.7413	3.4862	1.1068	1.1463	3.4487	2.7757
C8	2.5045	1.5271	3.0041	1.5450	2.8221	2.4852	2.4852		3.4692	2.1704	3.4641	4.0406	2.1185	2.3325	3.8567	3.2323	3.4487	2.7757	2.7413	3.4862	1.1068	1.1463
H9	1.1058	3.6813	2.1704	2.1704	2.1704	3.4692	3.4692	3.4692		4.7871	2.4813	2.4950	2.4813	2.4950	2.4813	2.4950	4.1648	4.2120	4.1648	4.2120	4.1648	4.2120
H10	3.6813	1.1058	3.4692	3.4692	3.4692	2.1704	2.1704	2.1704	4.7871		4.1648	4.2120	4.1648	4.2120	4.1648	4.2120	2.4813	2.4950	2.4813	2.4950	2.4813	2.4950
H11	2.1611	3.2695	1.1068	2.7413	3.4487	2.1185	3.8567	3.4641	2.4813	4.1648		1.7767	3.7375	2.5516	3.7375	4.3274	2.7574	2.3937	4.8483	4.3066	3.6354	4.5809
H12	2.1942	3.3181	1.1463	3.4862	2.7757	2.3325	3.2323	4.0406	2.4950	4.2120	1.7767		4.3274	3.7976	2.5516	3.7976	2.3937	3.1826	4.3066	3.3278	4.5809	5.0000
H13	2.1611	3.2695	3.4487	1.1068	2.7413	3.8567	3.4641	2.1185	2.4813	4.1648	3.7375	4.3274		1.7767	3.7375	2.5516	4.8483	4.3066	3.6354	4.5809	2.7574	2.3937
H14	2.1942	3.3181	2.7757	1.1463	3.4862	3.2323	4.0406	2.3325	2.4950	4.2120	2.5516	3.7976	1.7767		4.3274	3.7976	4.3066	3.3278	4.5809	5.0000	2.3937	3.1826
H15	2.1611	3.2695	2.7413	3.4487	1.1068	3.4641	2.1185	3.8567	2.4813	4.1648	3.7375	2.5516	3.7375	4.3274		1.7767	3.6354	4.5809	2.7574	2.3937	4.8483	4.3066
H16	2.1942	3.3181	3.4862	2.7757	1.1463	4.0406	2.3325	3.2323	2.4950	4.2120	4.3274	3.7976	2.5516	3.7976	1.7767		4.5809	5.0000	2.3937	3.1826	4.3066	3.3278
H17	3.2695	2.1611	2.1185	3.8567	3.4641	1.1068	2.7413	3.4487	4.1648	2.4813	2.7574	2.3937	4.8483	4.3066	3.6354	4.5809		1.7767	3.7375	2.5516	3.7375	4.3274
H18	3.3181	2.1942	2.3325	3.2323	4.0406	1.1463	3.4862	2.7757	4.2120	2.4950	2.3937	3.1826	4.3066	3.3278	4.5809	5.0000	1.7767		4.3274	3.7976	2.5516	3.7976
H19	3.2695	2.1611	3.8567	3.4641	2.1185	3.4487	1.1068	2.7413	4.1648	2.4813	4.8483	4.3066	3.6354	4.5809	2.7574	2.3937	3.7375	4.3274		1.7767	3.7375	2.5516
H20	3.3181	2.1942	3.2323	4.0406	2.3325	2.7757	1.1463	3.4862	4.2120	2.4950	4.3066	3.3278	4.5809	5.0000	2.3937	3.1826	2.5516	3.7976	1.7767		4.3274	3.7976
H21	3.2695	2.1611	3.4641	2.1185	3.8567	2.7413	3.4487	1.1068	4.1648	2.4813	3.6354	4.5809	2.7574	2.3937	4.8483	4.3066	3.7375	2.5516	3.7375	4.3274		1.7767
H22	3.3181	2.1942	4.0406	2.3325	3.2323	3.4862	2.7757	1.1463	4.2120	2.4950	4.5809	5.0000	2.3937	3.1826	4.3066	3.3278	4.3274	3.7976	2.5516	3.7976	1.7767

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	109.226	C1	C3	H11	109.231
C1	C3	H12	109.495	C1	C4	C8	109.226
C1	C4	H13	109.231	C1	C4	H14	109.495
C1	C5	C7	109.226	C1	C5	H15	109.231
C1	C5	H17	69.865	C2	C6	C3	109.226
C2	C6	H17	109.231	C2	C6	H18	109.495
C2	C7	C5	109.226	C2	C7	H19	109.231
C2	C7	H20	109.495	C2	C8	C4	109.226
C2	C8	H21	109.231	C2	C8	H22	109.495
C3	C1	C4	108.921	C3	C1	C5	108.921
C3	C1	H9	110.016	C3	C6	H17	104.844
C3	C6	H18	119.414	C4	C1	C5	108.921
C4	C1	H9	110.016	C4	C8	H21	104.844
C4	C8	H22	119.414	C5	C1	H9	110.016
C5	C7	H19	104.844	C5	C7	H20	119.414
C6	C2	C7	108.921	C6	C2	C8	108.921
C6	C2	H10	110.016	C6	C3	H11	104.844
C6	C3	H12	119.414	C7	C2	C8	108.921
C7	C2	H10	110.016	C7	C5	H15	104.844
C7	C5	H16	119.414	C8	C2	H10	110.016
C8	C4	H13	104.844	C8	C4	H14	119.414
H11	C3	H12	104.084	H13	C4	H14	104.084
H15	C5	H16	104.084	H17	C6	H18	104.084
H19	C7	H20	104.084	H21	C8	H22	104.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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