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 B3PW91/3-21G

	hartrees
Energy at 0K	-311.503308
Energy at 298.15K	-311.520802
HF Energy	-311.503308
Nuclear repulsion energy	411.270660

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2969	0.00
2	A₁	3083	2963	0.00
3	A₁	3056	2938	0.00
4	A₁	1574	1513	0.00
5	A₁	1373	1319	0.00
6	A₁	1302	1252	0.00
7	A₁	1049	1008	0.00
8	A₁	952	915	0.00
9	A₁	798	767	0.00
10	A₁	636	612	0.00
11	A₁	81	78	0.00
12	A₂	3108	2987	1.73
13	A₂	3076	2957	132.09
14	A₂	3047	2929	24.23
15	A₂	1548	1488	6.16
16	A₂	1403	1349	1.12
17	A₂	1195	1148	0.00
18	A₂	1006	967	1.62
19	A₂	815	784	0.55
20	A₂	803	772	1.23
21	E	3115	2994	69.19
21	E	3115	2994	69.19
22	E	3088	2968	2.74
22	E	3088	2968	2.74
23	E	3063	2944	66.97
23	E	3063	2944	66.97
24	E	3050	2932	0.72
24	E	3050	2932	0.72
25	E	1550	1490	13.78
25	E	1550	1490	13.78
26	E	1535	1475	0.02
26	E	1535	1475	0.02
27	E	1418	1363	0.77
27	E	1418	1363	0.77
28	E	1386	1333	0.00
28	E	1386	1333	0.00
29	E	1369	1315	0.08
29	E	1369	1315	0.08
30	E	1328	1276	6.06
30	E	1328	1276	6.06
31	E	1288	1238	0.04
31	E	1288	1238	0.04
32	E	1202	1156	0.26
32	E	1202	1156	0.26
33	E	1142	1098	0.08
33	E	1142	1098	0.08
34	E	1084	1042	0.01
34	E	1084	1042	0.01
35	E	989	951	0.01
35	E	989	951	0.01
36	E	883	849	3.31
36	E	883	849	3.31
37	E	846	813	1.56
37	E	846	813	1.56
38	E	517	497	0.01
38	E	517	497	0.01
39	E	380	366	0.00
39	E	380	366	0.00
40	E	288	277	0.01
40	E	288	277	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46018.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 44233.0 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 B3PW91/3-21G

A	B	C
0.08096	0.07795	0.07795

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.048	1.450	0.779
C4	1.280	-0.684	0.779
C5	-1.232	-0.767	0.779
C6	0.048	1.450	-0.779
C7	-1.280	-0.684	-0.779
C8	1.232	-0.767	-0.779
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.780	2.024	1.215
H12	-0.984	1.921	1.107
H13	1.363	-1.687	1.215
H14	2.156	-0.108	1.107
H15	-2.143	-0.337	1.215
H16	-1.171	-1.813	1.107
H17	-0.780	2.024	-1.215
H18	0.984	1.921	-1.107
H19	-1.363	-1.687	-1.215
H20	-2.156	-0.108	-1.107
H21	2.143	-0.337	-1.215
H22	1.171	-1.813	-1.107

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		2.5997	1.5418	1.5418	1.5418	2.5351	2.5351	2.5351	1.0980	3.6977	2.1709	2.1669	2.1709	2.1669	2.1709	2.1669	3.3209	3.2324	3.3209	3.2324	3.3209	3.2324
C2	2.5997		2.5351	2.5351	2.5351	1.5418	1.5418	1.5418	3.6977	1.0980	3.3209	3.2324	3.3209	3.2324	3.3209	3.2324	2.1709	2.1669	2.1709	2.1669	2.1709	2.1669
C3	1.5418	2.5351		2.5134	2.5134	1.5606	2.9150	2.9966	2.1742	3.4924	1.0976	1.0980	3.4680	2.7185	2.7879	3.4665	2.1998	2.2004	3.9432	3.2285	3.4595	3.9609
C4	1.5418	2.5351	2.5134		2.5134	2.9150	2.9966	1.5606	2.1742	3.4924	2.7879	3.4665	1.0976	1.0980	3.4680	2.7185	3.9432	3.2285	3.4595	3.9609	2.1998	2.2004
C5	1.5418	2.5351	2.5134	2.5134		2.9966	1.5606	2.9150	2.1742	3.4924	3.4680	2.7185	2.7879	3.4665	1.0976	1.0980	3.4595	3.9609	2.1998	2.2004	3.9432	3.2285
C6	2.5351	1.5418	1.5606	2.9150	2.9966		2.5134	2.5134	3.4924	2.1742	2.1998	2.2004	3.9432	3.2285	3.4595	3.9609	1.0976	1.0980	3.4680	2.7185	2.7879	3.4665
C7	2.5351	1.5418	2.9150	2.9966	1.5606	2.5134		2.5134	3.4924	2.1742	3.9432	3.2285	3.4595	3.9609	2.1998	2.2004	2.7879	3.4665	1.0976	1.0980	3.4680	2.7185
C8	2.5351	1.5418	2.9966	1.5606	2.9150	2.5134	2.5134		3.4924	2.1742	3.4595	3.9609	2.1998	2.2004	3.9432	3.2285	3.4680	2.7185	2.7879	3.4665	1.0976	1.0980
H9	1.0980	3.6977	2.1742	2.1742	2.1742	3.4924	3.4924	3.4924		4.7957	2.4709	2.5150	2.4709	2.5150	2.4709	2.5150	4.2138	4.1157	4.2138	4.1157	4.2138	4.1157
H10	3.6977	1.0980	3.4924	3.4924	3.4924	2.1742	2.1742	2.1742	4.7957		4.2138	4.1157	4.2138	4.1157	4.2138	4.1157	2.4709	2.5150	2.4709	2.5150	2.4709	2.5150
H11	2.1709	3.3209	1.0976	2.7879	3.4680	2.1998	3.9432	3.4595	2.4709	4.2138		1.7707	3.7573	2.5396	3.7573	4.3059	2.8869	2.3325	4.9265	4.3069	3.6516	4.5016
H12	2.1669	3.2324	1.0980	3.4665	2.7185	2.2004	3.2285	3.9609	2.5150	4.1157	1.7707		4.3059	3.7381	2.5396	3.7381	2.3325	2.9622	4.3069	3.2222	4.5016	4.8459
H13	2.1709	3.3209	3.4680	1.0976	2.7879	3.9432	3.4595	2.1998	2.4709	4.2138	3.7573	4.3059		1.7707	3.7573	2.5396	4.9265	4.3069	3.6516	4.5016	2.8869	2.3325
H14	2.1669	3.2324	2.7185	1.0980	3.4665	3.2285	3.9609	2.2004	2.5150	4.1157	2.5396	3.7381	1.7707		4.3059	3.7381	4.3069	3.2222	4.5016	4.8459	2.3325	2.9622
H15	2.1709	3.3209	2.7879	3.4680	1.0976	3.4595	2.1998	3.9432	2.4709	4.2138	3.7573	2.5396	3.7573	4.3059		1.7707	3.6516	4.5016	2.8869	2.3325	4.9265	4.3069
H16	2.1669	3.2324	3.4665	2.7185	1.0980	3.9609	2.2004	3.2285	2.5150	4.1157	4.3059	3.7381	2.5396	3.7381	1.7707		4.5016	4.8459	2.3325	2.9622	4.3069	3.2222
H17	3.3209	2.1709	2.1998	3.9432	3.4595	1.0976	2.7879	3.4680	4.2138	2.4709	2.8869	2.3325	4.9265	4.3069	3.6516	4.5016		1.7707	3.7573	2.5396	3.7573	4.3059
H18	3.2324	2.1669	2.2004	3.2285	3.9609	1.0980	3.4665	2.7185	4.1157	2.5150	2.3325	2.9622	4.3069	3.2222	4.5016	4.8459	1.7707		4.3059	3.7381	2.5396	3.7381
H19	3.3209	2.1709	3.9432	3.4595	2.1998	3.4680	1.0976	2.7879	4.2138	2.4709	4.9265	4.3069	3.6516	4.5016	2.8869	2.3325	3.7573	4.3059		1.7707	3.7573	2.5396
H20	3.2324	2.1669	3.2285	3.9609	2.2004	2.7185	1.0980	3.4665	4.1157	2.5150	4.3069	3.2222	4.5016	4.8459	2.3325	2.9622	2.5396	3.7381	1.7707		4.3059	3.7381
H21	3.3209	2.1709	3.4595	2.1998	3.9432	2.7879	3.4680	1.0976	4.2138	2.4709	3.6516	4.5016	2.8869	2.3325	4.9265	4.3069	3.7573	2.5396	3.7573	4.3059		1.7707
H22	3.2324	2.1669	3.9609	2.2004	3.2285	3.4665	2.7185	1.0980	4.1157	2.5150	4.5016	4.8459	2.3325	2.9622	4.3069	3.2222	4.3059	3.7381	2.5396	3.7381	1.7707

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	109.596	C1	C3	H11	109.525
C1	C3	H12	109.183	C1	C4	C8	109.596
C1	C4	H13	109.525	C1	C4	H14	109.183
C1	C5	C7	109.596	C1	C5	H15	109.525
C1	C5	H17	71.887	C2	C6	C3	109.596
C2	C6	H17	109.525	C2	C6	H18	109.183
C2	C7	C5	109.596	C2	C7	H19	109.525
C2	C7	H20	109.183	C2	C8	C4	109.596
C2	C8	H21	109.525	C2	C8	H22	109.183
C3	C1	C4	109.190	C3	C1	C5	109.190
C3	C1	H9	109.751	C3	C6	H17	110.485
C3	C6	H18	110.509	C4	C1	C5	109.190
C4	C1	H9	109.751	C4	C8	H21	110.485
C4	C8	H22	110.509	C5	C1	H9	109.751
C5	C7	H19	110.485	C5	C7	H20	110.509
C6	C2	C7	109.190	C6	C2	C8	109.190
C6	C2	H10	109.751	C6	C3	H11	110.485
C6	C3	H12	110.509	C7	C2	C8	109.190
C7	C2	H10	109.751	C7	C5	H15	110.485
C7	C5	H16	110.509	C8	C2	H10	109.751
C8	C4	H13	110.485	C8	C4	H14	110.509
H11	C3	H12	107.505	H13	C4	H14	107.505
H15	C5	H16	107.505	H17	C6	H18	107.505
H19	C7	H20	107.505	H21	C8	H22	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	C	-0.294
3	C	-0.386
4	C	-0.386
5	C	-0.386
6	C	-0.386
7	C	-0.386
8	C	-0.386
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.207
13	H	0.208
14	H	0.207
15	H	0.208
16	H	0.207
17	H	0.208
18	H	0.207
19	H	0.208
20	H	0.207
21	H	0.208
22	H	0.207

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	-51.179	0.000	0.000
y	0.000	-51.179	0.000
z	0.000	0.000	-51.223

Traceless
	x	y	z
x	0.022	0.000	0.000
y	0.000	0.022	0.000
z	0.000	0.000	-0.043

Polar
3z²-r²	-0.086
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	10.850	0.000	0.000
y	0.000	10.850	0.000
z	0.000	0.000	10.874

<r²> (average value of r²) Å²

<r²>	233.770
(<r²>)^1/2	15.290

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-311.503306
Energy at 298.15K	-311.520796
HF Energy	-311.503306
Nuclear repulsion energy	411.249034

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2970	0.00
2	A₁	3083	2963	0.00
3	A₁	3057	2938	0.00
4	A₁	1574	1513	0.00
5	A₁	1373	1320	0.00
6	A₁	1303	1252	0.00
7	A₁	1050	1009	0.00
8	A₁	952	915	0.00
9	A₁	798	767	0.00
10	A₁	636	612	0.00
11	A₁	80	77	0.00
12	A₂	3108	2987	2.02
13	A₂	3078	2958	129.22
14	A₂	3047	2929	26.84
15	A₂	1548	1488	6.18
16	A₂	1403	1349	1.12
17	A₂	1195	1148	0.00
18	A₂	1006	967	1.62
19	A₂	815	783	0.49
20	A₂	803	771	1.29
21	E	3115	2994	69.08
21	E	3115	2994	69.08
22	E	3088	2968	3.14
22	E	3088	2968	3.14
23	E	3063	2944	66.53
23	E	3063	2944	66.53
24	E	3050	2932	0.80
24	E	3050	2932	0.80
25	E	1551	1490	13.75
25	E	1551	1490	13.75
26	E	1535	1476	0.02
26	E	1535	1476	0.02
27	E	1417	1362	0.78
27	E	1417	1362	0.78
28	E	1386	1332	0.00
28	E	1386	1332	0.00
29	E	1368	1315	0.08
29	E	1368	1315	0.08
30	E	1328	1276	6.07
30	E	1328	1276	6.08
31	E	1288	1238	0.04
31	E	1288	1238	0.04
32	E	1202	1156	0.26
32	E	1202	1156	0.26
33	E	1142	1098	0.08
33	E	1142	1098	0.08
34	E	1084	1042	0.01
34	E	1084	1042	0.01
35	E	988	950	0.01
35	E	988	950	0.01
36	E	884	850	3.31
36	E	884	850	3.31
37	E	846	813	1.58
37	E	846	813	1.58
38	E	517	497	0.01
38	E	517	497	0.01
39	E	380	366	0.00
39	E	380	366	0.00
40	E	287	276	0.01
40	E	287	276	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46017.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 44231.5 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 B3PW91/3-21G

A	B	C
0.08092	0.07796	0.07796

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.106	1.436	0.769
C4	1.296	-0.627	0.769
C5	-1.191	-0.809	0.769
C6	0.106	1.436	-0.769
C7	-1.296	-0.627	-0.769
C8	1.191	-0.809	-0.769
H9	0.000	0.000	2.404
H10	0.000	0.000	-2.404
H11	0.738	2.035	1.177
H12	-1.044	1.935	1.204
H13	1.393	-1.656	1.177
H14	2.198	-0.063	1.204
H15	-2.131	-0.378	1.177
H16	-1.153	-1.872	1.204
H17	-0.738	2.035	-1.177
H18	1.044	1.935	-1.204
H19	-1.393	-1.656	-1.177
H20	-2.198	-0.063	-1.204
H21	2.131	-0.378	-1.177
H22	1.153	-1.872	-1.204

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		2.5887	1.5328	1.5328	1.5328	2.5160	2.5160	2.5160	1.1097	3.6985	2.1677	2.2003	2.1677	2.2003	2.1677	2.2003	3.2855	3.3280	3.2855	3.3280	3.2855	3.3280
C2	2.5887		2.5160	2.5160	2.5160	1.5328	1.5328	1.5328	3.6985	1.1097	3.2855	3.3280	3.2855	3.3280	3.2855	3.3280	2.1677	2.2003	2.1677	2.2003	2.1677	2.2003
C3	1.5328	2.5160		2.4941	2.4941	1.5522	2.8351	3.0146	2.1789	3.4844	1.1121	1.1486	3.4608	2.7821	2.7500	3.4969	2.1321	2.3375	3.8742	3.2428	3.4761	4.0520
C4	1.5328	2.5160	2.4941		2.4941	2.8351	3.0146	1.5522	2.1789	3.4844	2.7500	3.4969	1.1121	1.1486	3.4608	2.7821	3.8742	3.2428	3.4761	4.0520	2.1321	2.3375
C5	1.5328	2.5160	2.4941	2.4941		3.0146	1.5522	2.8351	2.1789	3.4844	3.4608	2.7821	2.7500	3.4969	1.1121	1.1486	3.4761	4.0520	2.1321	2.3375	3.8742	3.2428
C6	2.5160	1.5328	1.5522	2.8351	3.0146		2.4941	2.4941	3.4844	2.1789	2.1321	2.3375	3.8742	3.2428	3.4761	4.0520	1.1121	1.1486	3.4608	2.7821	2.7500	3.4969
C7	2.5160	1.5328	2.8351	3.0146	1.5522	2.4941		2.4941	3.4844	2.1789	3.8742	3.2428	3.4761	4.0520	2.1321	2.3375	2.7500	3.4969	1.1121	1.1486	3.4608	2.7821
C8	2.5160	1.5328	3.0146	1.5522	2.8351	2.4941	2.4941		3.4844	2.1789	3.4761	4.0520	2.1321	2.3375	3.8742	3.2428	3.4608	2.7821	2.7500	3.4969	1.1121	1.1486
H9	1.1097	3.6985	2.1789	2.1789	2.1789	3.4844	3.4844	3.4844		4.8082	2.4880	2.5046	2.4880	2.5046	2.4880	2.5046	4.1847	4.2253	4.1847	4.2253	4.1847	4.2253
H10	3.6985	1.1097	3.4844	3.4844	3.4844	2.1789	2.1789	2.1789	4.8082		4.1847	4.2253	4.1847	4.2253	4.1847	4.2253	2.4880	2.5046	2.4880	2.5046	2.4880	2.5046
H11	2.1677	3.2855	1.1121	2.7500	3.4608	2.1321	3.8742	3.4761	2.4880	4.1847		1.7853	3.7491	2.5557	3.7491	4.3403	2.7789	2.4032	4.8695	4.3230	3.6482	4.5941
H12	2.2003	3.3280	1.1486	3.4969	2.7821	2.3375	3.2428	4.0520	2.5046	4.2253	1.7853		4.3403	3.8078	2.5557	3.8078	2.4032	3.1880	4.3230	3.3346	4.5941	5.0117
H13	2.1677	3.2855	3.4608	1.1121	2.7500	3.8742	3.4761	2.1321	2.4880	4.1847	3.7491	4.3403		1.7853	3.7491	2.5557	4.8695	4.3230	3.6482	4.5941	2.7789	2.4032
H14	2.2003	3.3280	2.7821	1.1486	3.4969	3.2428	4.0520	2.3375	2.5046	4.2253	2.5557	3.8078	1.7853		4.3403	3.8078	4.3230	3.3346	4.5941	5.0117	2.4032	3.1880
H15	2.1677	3.2855	2.7500	3.4608	1.1121	3.4761	2.1321	3.8742	2.4880	4.1847	3.7491	2.5557	3.7491	4.3403		1.7853	3.6482	4.5941	2.7789	2.4032	4.8695	4.3230
H16	2.2003	3.3280	3.4969	2.7821	1.1486	4.0520	2.3375	3.2428	2.5046	4.2253	4.3403	3.8078	2.5557	3.8078	1.7853		4.5941	5.0117	2.4032	3.1880	4.3230	3.3346
H17	3.2855	2.1677	2.1321	3.8742	3.4761	1.1121	2.7500	3.4608	4.1847	2.4880	2.7789	2.4032	4.8695	4.3230	3.6482	4.5941		1.7853	3.7491	2.5557	3.7491	4.3403
H18	3.3280	2.2003	2.3375	3.2428	4.0520	1.1486	3.4969	2.7821	4.2253	2.5046	2.4032	3.1880	4.3230	3.3346	4.5941	5.0117	1.7853		4.3403	3.8078	2.5557	3.8078
H19	3.2855	2.1677	3.8742	3.4761	2.1321	3.4608	1.1121	2.7500	4.1847	2.4880	4.8695	4.3230	3.6482	4.5941	2.7789	2.4032	3.7491	4.3403		1.7853	3.7491	2.5557
H20	3.3280	2.2003	3.2428	4.0520	2.3375	2.7821	1.1486	3.4969	4.2253	2.5046	4.3230	3.3346	4.5941	5.0117	2.4032	3.1880	2.5557	3.8078	1.7853		4.3403	3.8078
H21	3.2855	2.1677	3.4761	2.1321	3.8742	2.7500	3.4608	1.1121	4.1847	2.4880	3.6482	4.5941	2.7789	2.4032	4.8695	4.3230	3.7491	2.5557	3.7491	4.3403		1.7853
H22	3.3280	2.2003	4.0520	2.3375	3.2428	3.4969	2.7821	1.1486	4.2253	2.5046	4.5941	5.0117	2.4032	3.1880	4.3230	3.3346	4.3403	3.8078	2.5557	3.8078	1.7853

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	109.285	C1	C3	H11	109.046
C1	C3	H12	109.445	C1	C4	C8	109.285
C1	C4	H13	109.046	C1	C4	H14	109.445
C1	C5	C7	109.285	C1	C5	H15	109.046
C1	C5	H17	70.037	C2	C6	C3	109.285
C2	C6	H17	109.046	C2	C6	H18	109.445
C2	C7	C5	109.285	C2	C7	H19	109.046
C2	C7	H20	109.445	C2	C8	C4	109.285
C2	C8	H21	109.046	C2	C8	H22	109.445
C3	C1	C4	108.887	C3	C1	C5	108.887
C3	C1	H9	110.049	C3	C6	H17	105.113
C3	C6	H18	119.119	C4	C1	C5	108.887
C4	C1	H9	110.049	C4	C8	H21	105.113
C4	C8	H22	119.119	C5	C1	H9	110.049
C5	C7	H19	105.113	C5	C7	H20	119.119
C6	C2	C7	108.887	C6	C2	C8	108.887
C6	C2	H10	110.049	C6	C3	H11	105.113
C6	C3	H12	119.119	C7	C2	C8	108.887
C7	C2	H10	110.049	C7	C5	H15	105.113
C7	C5	H16	119.119	C8	C2	H10	110.049
C8	C4	H13	105.113	C8	C4	H14	119.119
H11	C3	H12	104.302	H13	C4	H14	104.302
H15	C5	H16	104.302	H17	C6	H18	104.302
H19	C7	H20	104.302	H21	C8	H22	104.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.293
3	C	-0.386
4	C	-0.386
5	C	-0.386
6	C	-0.386
7	C	-0.386
8	C	-0.386
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.207
13	H	0.208
14	H	0.207
15	H	0.208
16	H	0.207
17	H	0.208
18	H	0.207
19	H	0.208
20	H	0.207
21	H	0.208
22	H	0.207

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	-51.178	0.000	0.000
y	0.000	-51.178	0.000
z	0.000	0.000	-51.223

Traceless
	x	y	z
x	0.023	0.000	0.000
y	0.000	0.023	0.000
z	0.000	0.000	-0.045

Polar
3z²-r²	-0.091
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	10.852	0.000	0.000
y	0.000	10.852	0.000
z	0.000	0.000	10.871

<r²> (average value of r²) Å²

<r²>	233.797
(<r²>)^1/2	15.290

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

using model chemistry: B3PW91/3-21G

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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