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/cc-pVTZ

	hartrees
Energy at 0K	-312.706520
Energy at 298.15K	-312.724066
HF Energy	-311.201737
Nuclear repulsion energy	417.232024

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2956	0.00
2	A₁	3098	2941	0.00
3	A₁	3076	2921	0.00
4	A₁	1536	1459	0.00
5	A₁	1361	1292	0.00
6	A₁	1275	1211	0.00
7	A₁	1055	1002	0.00
8	A₁	935	887	0.00
9	A₁	823	782	0.00
10	A₁	634	602	0.00
11	A₁	147	140	0.00
12	A₂	3125	2967	20.14
13	A₂	3092	2936	105.46
14	A₂	3066	2911	27.29
15	A₂	1507	1431	4.39
16	A₂	1376	1307	0.18
17	A₂	1147	1089	0.01
18	A₂	1014	962	1.10
19	A₂	831	789	0.88
20	A₂	760	721	0.34
21	E	3128	2970	63.11
21	E	3128	2970	63.11
22	E	3109	2952	23.11
22	E	3109	2952	23.11
23	E	3077	2922	54.63
23	E	3077	2922	54.63
24	E	3071	2916	7.97
24	E	3071	2916	7.97
25	E	1516	1439	10.14
25	E	1516	1439	10.14
26	E	1499	1423	0.20
26	E	1499	1423	0.20
27	E	1393	1322	0.13
27	E	1393	1322	0.13
28	E	1373	1304	0.00
28	E	1373	1304	0.00
29	E	1339	1272	0.21
29	E	1339	1272	0.21
30	E	1314	1248	1.72
30	E	1314	1248	1.72
31	E	1271	1207	0.81
31	E	1271	1207	0.81
32	E	1154	1095	0.15
32	E	1154	1095	0.15
33	E	1127	1070	0.33
33	E	1127	1070	0.33
34	E	1101	1045	0.13
34	E	1101	1045	0.13
35	E	994	944	0.06
35	E	994	944	0.06
36	E	905	859	1.22
36	E	905	859	1.22
37	E	835	793	0.84
37	E	835	793	0.84
38	E	500	475	0.06
38	E	500	475	0.06
39	E	370	352	0.02
39	E	370	352	0.02
40	E	280	266	0.01
40	E	280	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45840.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 43520.9 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 MP2=FULL/cc-pVTZ

A	B	C
0.08319	0.08070	0.08070

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.285
C2	0.000	0.000	-1.285
C3	-0.140	1.423	0.757
C4	1.302	-0.591	0.757
C5	-1.163	-0.833	0.757
C6	0.140	1.423	-0.757
C7	-1.302	-0.591	-0.757
C8	1.163	-0.833	-0.757
H9	0.000	0.000	2.373
H10	0.000	0.000	-2.373
H11	0.546	2.090	1.274
H12	-1.147	1.783	0.958
H13	1.537	-1.518	1.274
H14	2.118	0.102	0.958
H15	-2.083	-0.573	1.274
H16	-0.970	-1.885	0.958
H17	-0.546	2.090	-1.274
H18	1.147	1.783	-0.958
H19	-1.537	-1.518	-1.274
H20	-2.118	0.102	-0.958
H21	2.083	-0.573	-1.274
H22	0.970	-1.885	-0.958

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		2.5699	1.5245	1.5245	1.5245	2.4927	2.4927	2.4927	1.0879	3.6578	2.1602	2.1453	2.1602	2.1453	2.1602	2.1453	3.3485	3.0864	3.3485	3.0864	3.3485	3.0864
C2	2.5699		2.4927	2.4927	2.4927	1.5245	1.5245	1.5245	3.6578	1.0879	3.3485	3.0864	3.3485	3.0864	3.3485	3.0864	2.1602	2.1453	2.1602	2.1453	2.1602	2.1453
C3	1.5245	2.4927		2.4769	2.4769	1.5391	2.7744	3.0126	2.1579	3.4408	1.0871	1.0886	3.4246	2.6234	2.8330	3.4169	2.1753	2.1740	3.8371	2.9322	3.6119	3.8882
C4	1.5245	2.4927	2.4769		2.4769	2.7744	3.0126	1.5391	2.1579	3.4408	2.8330	3.4169	1.0871	1.0886	3.4246	2.6234	3.8371	2.9322	3.6119	3.8882	2.1753	2.1740
C5	1.5245	2.4927	2.4769	2.4769		3.0126	1.5391	2.7744	2.1579	3.4408	3.4246	2.6234	2.8330	3.4169	1.0871	1.0886	3.6119	3.8882	2.1753	2.1740	3.8371	2.9322
C6	2.4927	1.5245	1.5391	2.7744	3.0126		2.4769	2.4769	3.4408	2.1579	2.1753	2.1740	3.8371	2.9322	3.6119	3.8882	1.0871	1.0886	3.4246	2.6234	2.8330	3.4169
C7	2.4927	1.5245	2.7744	3.0126	1.5391	2.4769		2.4769	3.4408	2.1579	3.8371	2.9322	3.6119	3.8882	2.1753	2.1740	2.8330	3.4169	1.0871	1.0886	3.4246	2.6234
C8	2.4927	1.5245	3.0126	1.5391	2.7744	2.4769	2.4769		3.4408	2.1579	3.6119	3.8882	2.1753	2.1740	3.8371	2.9322	3.4246	2.6234	2.8330	3.4169	1.0871	1.0886
H9	1.0879	3.6578	2.1579	2.1579	2.1579	3.4408	3.4408	3.4408		4.7457	2.4238	2.5490	2.4238	2.5490	2.4238	2.5490	4.2382	3.9484	4.2382	3.9484	4.2382	3.9484
H10	3.6578	1.0879	3.4408	3.4408	3.4408	2.1579	2.1579	2.1579	4.7457		4.2382	3.9484	4.2382	3.9484	4.2382	3.9484	2.4238	2.5490	2.4238	2.5490	2.4238	2.5490
H11	2.1602	3.3485	1.0871	2.8330	3.4246	2.1753	3.8371	3.6119	2.4238	4.2382		1.7493	3.7416	2.5541	3.7416	4.2662	2.7710	2.3316	4.8829	4.0032	3.9927	4.5786
H12	2.1453	3.0864	1.0886	3.4169	2.6234	2.1740	2.9322	3.8882	2.5490	3.9484	1.7493		4.2662	3.6723	2.5541	3.6723	2.3316	2.9894	4.0032	2.7272	4.5786	4.6487
H13	2.1602	3.3485	3.4246	1.0871	2.8330	3.8371	3.6119	2.1753	2.4238	4.2382	3.7416	4.2662		1.7493	3.7416	2.5541	4.8829	4.0032	3.9927	4.5786	2.7710	2.3316
H14	2.1453	3.0864	2.6234	1.0886	3.4169	2.9322	3.8882	2.1740	2.5490	3.9484	2.5541	3.6723	1.7493		4.2662	3.6723	4.0032	2.7272	4.5786	4.6487	2.3316	2.9894
H15	2.1602	3.3485	2.8330	3.4246	1.0871	3.6119	2.1753	3.8371	2.4238	4.2382	3.7416	2.5541	3.7416	4.2662		1.7493	3.9927	4.5786	2.7710	2.3316	4.8829	4.0032
H16	2.1453	3.0864	3.4169	2.6234	1.0886	3.8882	2.1740	2.9322	2.5490	3.9484	4.2662	3.6723	2.5541	3.6723	1.7493		4.5786	4.6487	2.3316	2.9894	4.0032	2.7272
H17	3.3485	2.1602	2.1753	3.8371	3.6119	1.0871	2.8330	3.4246	4.2382	2.4238	2.7710	2.3316	4.8829	4.0032	3.9927	4.5786		1.7493	3.7416	2.5541	3.7416	4.2662
H18	3.0864	2.1453	2.1740	2.9322	3.8882	1.0886	3.4169	2.6234	3.9484	2.5490	2.3316	2.9894	4.0032	2.7272	4.5786	4.6487	1.7493		4.2662	3.6723	2.5541	3.6723
H19	3.3485	2.1602	3.8371	3.6119	2.1753	3.4246	1.0871	2.8330	4.2382	2.4238	4.8829	4.0032	3.9927	4.5786	2.7710	2.3316	3.7416	4.2662		1.7493	3.7416	2.5541
H20	3.0864	2.1453	2.9322	3.8882	2.1740	2.6234	1.0886	3.4169	3.9484	2.5490	4.0032	2.7272	4.5786	4.6487	2.3316	2.9894	2.5541	3.6723	1.7493		4.2662	3.6723
H21	3.3485	2.1602	3.6119	2.1753	3.8371	2.8330	3.4246	1.0871	4.2382	2.4238	3.9927	4.5786	2.7710	2.3316	4.8829	4.0032	3.7416	2.5541	3.7416	4.2662		1.7493
H22	3.0864	2.1453	3.8882	2.1740	2.9322	3.4169	2.6234	1.0886	3.9484	2.5490	4.5786	4.6487	2.3316	2.9894	4.0032	2.7272	4.2662	3.6723	2.5541	3.6723	1.7493

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	108.909	C1	C3	H11	110.504
C1	C3	H12	109.229	C1	C4	C8	108.909
C1	C4	H13	110.504	C1	C4	H14	109.229
C1	C5	C7	108.909	C1	C5	H15	110.504
C1	C5	H17	67.821	C2	C6	C3	108.909
C2	C6	H17	110.504	C2	C6	H18	109.229
C2	C7	C5	108.909	C2	C7	H19	110.504
C2	C7	H20	109.229	C2	C8	C4	108.909
C2	C8	H21	110.504	C2	C8	H22	109.229
C3	C1	C4	108.658	C3	C1	C5	108.658
C3	C1	H9	110.272	C3	C6	H17	110.670
C3	C6	H18	110.479	C4	C1	C5	108.658
C4	C1	H9	110.272	C4	C8	H21	110.670
C4	C8	H22	110.479	C5	C1	H9	110.272
C5	C7	H19	110.670	C5	C7	H20	110.479
C6	C2	C7	108.658	C6	C2	C8	108.658
C6	C2	H10	110.272	C6	C3	H11	110.670
C6	C3	H12	110.479	C7	C2	C8	108.658
C7	C2	H10	110.272	C7	C5	H15	110.670
C7	C5	H16	110.479	C8	C2	H10	110.272
C8	C4	H13	110.670	C8	C4	H14	110.479
H11	C3	H12	107.032	H13	C4	H14	107.032
H15	C5	H16	107.032	H17	C6	H18	107.032
H19	C7	H20	107.032	H21	C8	H22	107.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-312.706520
Energy at 298.15K	-312.724065
HF Energy	-311.201731
Nuclear repulsion energy	417.236513

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2956	0.00
2	A₁	3098	2942	0.00
3	A₁	3076	2921	0.00
4	A₁	1536	1458	0.00
5	A₁	1361	1292	0.00
6	A₁	1275	1211	0.00
7	A₁	1055	1002	0.00
8	A₁	935	888	0.00
9	A₁	823	782	0.00
10	A₁	634	602	0.00
11	A₁	147	140	0.00
12	A₂	3125	2967	19.84
13	A₂	3092	2936	105.69
14	A₂	3066	2911	27.55
15	A₂	1507	1430	4.41
16	A₂	1376	1307	0.18
17	A₂	1147	1089	0.01
18	A₂	1014	962	1.10
19	A₂	830	788	0.88
20	A₂	760	721	0.34
21	E	3128	2969	64.08
21	E	3128	2969	64.08
22	E	3109	2952	22.42
22	E	3109	2952	22.42
23	E	3077	2922	54.84
23	E	3077	2922	54.84
24	E	3072	2916	7.70
24	E	3072	2916	7.70
25	E	1515	1439	10.16
25	E	1515	1439	10.16
26	E	1498	1423	0.20
26	E	1498	1423	0.20
27	E	1392	1322	0.12
27	E	1392	1322	0.12
28	E	1373	1304	0.00
28	E	1373	1304	0.00
29	E	1339	1272	0.21
29	E	1339	1272	0.21
30	E	1314	1247	1.71
30	E	1314	1247	1.71
31	E	1271	1206	0.81
31	E	1271	1206	0.81
32	E	1154	1096	0.14
32	E	1154	1096	0.14
33	E	1127	1070	0.33
33	E	1127	1070	0.33
34	E	1101	1045	0.13
34	E	1101	1045	0.13
35	E	994	944	0.06
35	E	994	944	0.06
36	E	905	859	1.21
36	E	905	859	1.21
37	E	835	793	0.83
37	E	835	793	0.83
38	E	500	475	0.06
38	E	500	475	0.06
39	E	370	351	0.03
39	E	370	351	0.03
40	E	280	265	0.01
40	E	280	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45840.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 43521.0 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/cc-pVTZ

A	B	C
0.08319	0.08071	0.08071

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.285
C2	0.000	0.000	-1.285
C3	-0.108	1.427	0.764
C4	1.290	-0.620	0.764
C5	-1.182	-0.807	0.764
C6	0.108	1.427	-0.764
C7	-1.290	-0.620	-0.764
C8	1.182	-0.807	-0.764
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.731	2.025	1.167
H12	-1.043	1.924	1.201
H13	1.388	-1.646	1.167
H14	2.188	-0.058	1.201
H15	-2.120	-0.379	1.167
H16	-1.144	-1.865	1.201
H17	-0.731	2.025	-1.167
H18	1.043	1.924	-1.201
H19	-1.388	-1.646	-1.167
H20	-2.188	-0.058	-1.201
H21	2.120	-0.379	-1.167
H22	1.144	-1.865	-1.201

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		2.5702	1.5229	1.5229	1.5229	2.4988	2.4988	2.4988	1.1057	3.6759	2.1564	2.1901	2.1564	2.1901	2.1564	2.1901	3.2633	3.3120	3.2633	3.3120	3.2633	3.3120
C2	2.5702		2.4988	2.4988	2.4988	1.5229	1.5229	1.5229	3.6759	1.1057	3.2633	3.3120	3.2633	3.3120	3.2633	3.3120	2.1564	2.1901	2.1564	2.1901	2.1564	2.1901
C3	1.5229	2.4988		2.4783	2.4783	1.5422	2.8138	2.9973	2.1668	3.4637	1.1070	1.1459	3.4414	2.7689	2.7333	3.4790	2.1152	2.3304	3.8482	3.2234	3.4568	4.0330
C4	1.5229	2.4988	2.4783		2.4783	2.8138	2.9973	1.5422	2.1668	3.4637	2.7333	3.4790	1.1070	1.1459	3.4413	2.7689	3.8482	3.2234	3.4568	4.0330	2.1152	2.3304
C5	1.5229	2.4988	2.4783	2.4783		2.9973	1.5422	2.8138	2.1668	3.4637	3.4414	2.7689	2.7333	3.4790	1.1070	1.1459	3.4568	4.0330	2.1152	2.3304	3.8482	3.2234
C6	2.4988	1.5229	1.5422	2.8138	2.9973		2.4783	2.4783	3.4637	2.1668	2.1152	2.3304	3.8482	3.2234	3.4568	4.0330	1.1070	1.1459	3.4414	2.7689	2.7333	3.4790
C7	2.4988	1.5229	2.8138	2.9973	1.5422	2.4783		2.4783	3.4637	2.1668	3.8482	3.2234	3.4568	4.0330	2.1152	2.3304	2.7333	3.4790	1.1070	1.1459	3.4413	2.7689
C8	2.4988	1.5229	2.9973	1.5422	2.8138	2.4783	2.4783		3.4637	2.1668	3.4568	4.0330	2.1152	2.3304	3.8482	3.2234	3.4414	2.7689	2.7333	3.4790	1.1070	1.1459
H9	1.1057	3.6759	2.1668	2.1668	2.1668	3.4637	3.4637	3.4637		4.7815	2.4766	2.4910	2.4766	2.4910	2.4766	2.4910	4.1586	4.2058	4.1586	4.2058	4.1586	4.2058
H10	3.6759	1.1057	3.4637	3.4637	3.4637	2.1668	2.1668	2.1668	4.7815		4.1586	4.2058	4.1586	4.2058	4.1586	4.2058	2.4766	2.4910	2.4766	2.4910	2.4766	2.4910
H11	2.1564	3.2633	1.1070	2.7333	3.4414	2.1152	3.8482	3.4568	2.4766	4.1586		1.7779	3.7294	2.5422	3.7294	4.3192	2.7547	2.3905	4.8392	4.2976	3.6270	4.5731
H12	2.1901	3.3120	1.1459	3.4790	2.7689	2.3304	3.2234	4.0330	2.4910	4.2058	1.7779		4.3192	3.7905	2.5422	3.7905	2.3905	3.1813	4.2976	3.3177	4.5731	4.9911
H13	2.1564	3.2633	3.4414	1.1070	2.7333	3.8482	3.4568	2.1152	2.4766	4.1586	3.7294	4.3192		1.7779	3.7294	2.5422	4.8392	4.2976	3.6270	4.5731	2.7547	2.3905
H14	2.1901	3.3120	2.7689	1.1459	3.4790	3.2234	4.0330	2.3304	2.4910	4.2058	2.5422	3.7905	1.7779		4.3192	3.7905	4.2976	3.3177	4.5731	4.9911	2.3905	3.1813
H15	2.1564	3.2633	2.7333	3.4413	1.1070	3.4568	2.1152	3.8482	2.4766	4.1586	3.7294	2.5422	3.7294	4.3192		1.7779	3.6270	4.5731	2.7547	2.3905	4.8392	4.2976
H16	2.1901	3.3120	3.4790	2.7689	1.1459	4.0330	2.3304	3.2234	2.4910	4.2058	4.3192	3.7905	2.5422	3.7905	1.7779		4.5731	4.9911	2.3905	3.1813	4.2976	3.3177
H17	3.2633	2.1564	2.1152	3.8482	3.4568	1.1070	2.7333	3.4414	4.1586	2.4766	2.7547	2.3905	4.8392	4.2976	3.6270	4.5731		1.7779	3.7294	2.5422	3.7294	4.3192
H18	3.3120	2.1901	2.3304	3.2234	4.0330	1.1459	3.4790	2.7689	4.2058	2.4910	2.3905	3.1813	4.2976	3.3177	4.5731	4.9911	1.7779		4.3192	3.7905	2.5422	3.7905
H19	3.2633	2.1564	3.8482	3.4568	2.1152	3.4414	1.1070	2.7333	4.1586	2.4766	4.8392	4.2976	3.6270	4.5731	2.7547	2.3905	3.7294	4.3192		1.7779	3.7294	2.5422
H20	3.3120	2.1901	3.2234	4.0330	2.3304	2.7689	1.1459	3.4790	4.2058	2.4910	4.2976	3.3177	4.5731	4.9911	2.3905	3.1813	2.5422	3.7905	1.7779		4.3192	3.7905
H21	3.2633	2.1564	3.4568	2.1152	3.8482	2.7333	3.4413	1.1070	4.1586	2.4766	3.6270	4.5731	2.7547	2.3905	4.8392	4.2976	3.7294	2.5422	3.7294	4.3192		1.7779
H22	3.3120	2.1901	4.0330	2.3304	3.2234	3.4790	2.7689	1.1459	4.2058	2.4910	4.5731	4.9911	2.3905	3.1813	4.2976	3.3177	4.3192	3.7905	2.5422	3.7905	1.7779

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	109.220	C1	C3	H11	109.137
C1	C3	H12	109.481	C1	C4	C8	109.220
C1	C4	H13	109.137	C1	C4	H14	109.481
C1	C5	C7	109.220	C1	C5	H15	109.137
C1	C5	H17	69.892	C2	C6	C3	109.220
C2	C6	H17	109.137	C2	C6	H18	109.481
C2	C7	C5	109.220	C2	C7	H19	109.137
C2	C7	H20	109.481	C2	C8	C4	109.220
C2	C8	H21	109.137	C2	C8	H22	109.481
C3	C1	C4	108.909	C3	C1	C5	108.909
C3	C1	H9	110.028	C3	C6	H17	104.766
C3	C6	H18	119.476	C4	C1	C5	108.909
C4	C1	H9	110.028	C4	C8	H21	104.766
C4	C8	H22	119.476	C5	C1	H9	110.028
C5	C7	H19	104.766	C5	C7	H20	119.476
C6	C2	C7	108.909	C6	C2	C8	108.909
C6	C2	H10	110.028	C6	C3	H11	104.766
C6	C3	H12	119.476	C7	C2	C8	108.909
C7	C2	H10	110.028	C7	C5	H15	104.766
C7	C5	H16	119.476	C8	C2	H10	110.028
C8	C4	H13	104.766	C8	C4	H14	119.476
H11	C3	H12	104.202	H13	C4	H14	104.202
H15	C5	H16	104.202	H17	C6	H18	104.202
H19	C7	H20	104.202	H21	C8	H22	104.202

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/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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