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 PBEPBE/3-21G

	hartrees
Energy at 0K	-311.166700
Energy at 298.15K	-311.183980
HF Energy	-311.166700
Nuclear repulsion energy	408.928636

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3011	2984	0.00
2	A₁	3006	2978	0.00
3	A₁	2978	2951	0.00
4	A₁	1530	1516	0.00
5	A₁	1327	1315	0.00
6	A₁	1264	1252	0.00
7	A₁	1022	1013	0.00
8	A₁	921	913	0.00
9	A₁	779	772	0.00
10	A₁	618	613	0.00
11	A₁	80	79	0.00
12	A₂	3033	3005	1.09
13	A₂	2997	2970	137.37
14	A₂	2970	2943	18.66
15	A₂	1506	1492	4.95
16	A₂	1357	1345	0.33
17	A₂	1160	1150	0.00
18	A₂	977	968	1.42
19	A₂	796	788	0.52
20	A₂	783	775	0.96
21	E	3039	3012	68.86
21	E	3039	3012	68.86
22	E	3012	2985	1.84
22	E	3012	2985	1.84
23	E	2986	2959	68.13
23	E	2986	2959	68.12
24	E	2974	2947	0.55
24	E	2974	2947	0.55
25	E	1507	1493	12.31
25	E	1507	1493	12.32
26	E	1492	1478	0.05
26	E	1492	1478	0.05
27	E	1374	1362	0.29
27	E	1374	1362	0.29
28	E	1342	1330	0.01
28	E	1342	1330	0.01
29	E	1325	1312	0.08
29	E	1325	1312	0.08
30	E	1287	1275	5.44
30	E	1287	1275	5.45
31	E	1246	1235	0.01
31	E	1246	1235	0.01
32	E	1166	1155	0.31
32	E	1166	1155	0.31
33	E	1107	1097	0.06
33	E	1107	1097	0.06
34	E	1051	1041	0.02
34	E	1051	1041	0.02
35	E	963	954	0.01
35	E	963	954	0.01
36	E	861	853	2.76
36	E	861	853	2.76
37	E	823	816	1.70
37	E	823	816	1.70
38	E	502	497	0.01
38	E	502	497	0.01
39	E	370	366	0.00
39	E	370	366	0.00
40	E	282	279	0.01
40	E	282	279	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44763.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 44356.4 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 PBEPBE/3-21G

A	B	C
0.08007	0.07709	0.07709

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.306
C2	0.000	0.000	-1.306
C3	-0.045	1.458	0.783
C4	1.285	-0.690	0.783
C5	-1.241	-0.768	0.783
C6	0.045	1.458	-0.783
C7	-1.285	-0.690	-0.783
C8	1.241	-0.768	-0.783
H9	0.000	0.000	2.413
H10	0.000	0.000	-2.413
H11	0.794	2.032	1.219
H12	-0.985	1.934	1.118
H13	1.362	-1.704	1.219
H14	2.168	-0.114	1.118
H15	-2.157	-0.328	1.219
H16	-1.183	-1.821	1.118
H17	-0.794	2.032	-1.219
H18	0.985	1.934	-1.118
H19	-1.362	-1.704	-1.219
H20	-2.168	-0.114	-1.118
H21	2.157	-0.328	-1.219
H22	1.183	-1.821	-1.118

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		2.6125	1.5499	1.5499	1.5499	2.5485	2.5485	2.5485	1.1065	3.7190	2.1833	2.1792	2.1833	2.1792	2.1833	2.1792	3.3370	3.2542	3.3370	3.2542	3.3370	3.2542
C2	2.6125		2.5485	2.5485	2.5485	1.5499	1.5499	1.5499	3.7190	1.1065	3.3370	3.2542	3.3370	3.2542	3.3370	3.2542	2.1833	2.1792	2.1833	2.1792	2.1833	2.1792
C3	1.5499	2.5485		2.5270	2.5270	1.5691	2.9343	3.0103	2.1872	3.5133	1.1058	1.1061	3.4884	2.7350	2.8002	3.4868	2.2136	2.2141	3.9679	3.2549	3.4708	3.9840
C4	1.5499	2.5485	2.5270		2.5270	2.9343	3.0103	1.5691	2.1872	3.5133	2.8002	3.4868	1.1058	1.1061	3.4884	2.7350	3.9679	3.2549	3.4708	3.9840	2.2136	2.2141
C5	1.5499	2.5485	2.5270	2.5270		3.0103	1.5691	2.9343	2.1872	3.5133	3.4884	2.7350	2.8002	3.4868	1.1058	1.1061	3.4708	3.9840	2.2136	2.2141	3.9679	3.2549
C6	2.5485	1.5499	1.5691	2.9343	3.0103		2.5270	2.5270	3.5133	2.1872	2.2136	2.2141	3.9679	3.2549	3.4708	3.9840	1.1058	1.1061	3.4884	2.7350	2.8002	3.4868
C7	2.5485	1.5499	2.9343	3.0103	1.5691	2.5270		2.5270	3.5133	2.1872	3.9679	3.2549	3.4708	3.9840	2.2136	2.2141	2.8002	3.4868	1.1058	1.1061	3.4884	2.7350
C8	2.5485	1.5499	3.0103	1.5691	2.9343	2.5270	2.5270		3.5133	2.1872	3.4708	3.9840	2.2136	2.2141	3.9679	3.2549	3.4884	2.7350	2.8002	3.4868	1.1058	1.1061
H9	1.1065	3.7190	2.1872	2.1872	2.1872	3.5133	3.5133	3.5133		4.8255	2.4868	2.5278	2.4868	2.5278	2.4868	2.5278	4.2366	4.1447	4.2366	4.1447	4.2366	4.1447
H10	3.7190	1.1065	3.5133	3.5133	3.5133	2.1872	2.1872	2.1872	4.8255		4.2366	4.1447	4.2366	4.1447	4.2366	4.1447	2.4868	2.5278	2.4868	2.5278	2.4868	2.5278
H11	2.1833	3.3370	1.1058	2.8002	3.4884	2.2136	3.9679	3.4708	2.4868	4.2366		1.7853	3.7785	2.5497	3.7785	4.3312	2.9100	2.3467	4.9548	4.3406	3.6562	4.5224
H12	2.1792	3.2542	1.1061	3.4868	2.7350	2.2141	3.2549	3.9840	2.5278	4.1447	1.7853		4.3312	3.7603	2.5497	3.7603	2.3467	2.9803	4.3406	3.2547	4.5224	4.8785
H13	2.1833	3.3370	3.4884	1.1058	2.8002	3.9679	3.4708	2.2136	2.4868	4.2366	3.7785	4.3312		1.7853	3.7785	2.5497	4.9548	4.3406	3.6562	4.5224	2.9100	2.3467
H14	2.1792	3.2542	2.7350	1.1061	3.4868	3.2549	3.9840	2.2141	2.5278	4.1447	2.5497	3.7603	1.7853		4.3312	3.7603	4.3406	3.2547	4.5224	4.8785	2.3467	2.9803
H15	2.1833	3.3370	2.8002	3.4884	1.1058	3.4708	2.2136	3.9679	2.4868	4.2366	3.7785	2.5497	3.7785	4.3312		1.7853	3.6562	4.5224	2.9100	2.3467	4.9548	4.3406
H16	2.1792	3.2542	3.4868	2.7350	1.1061	3.9840	2.2141	3.2549	2.5278	4.1447	4.3312	3.7603	2.5497	3.7603	1.7853		4.5224	4.8785	2.3467	2.9803	4.3406	3.2547
H17	3.3370	2.1833	2.2136	3.9679	3.4708	1.1058	2.8002	3.4884	4.2366	2.4868	2.9100	2.3467	4.9548	4.3406	3.6562	4.5224		1.7853	3.7785	2.5497	3.7785	4.3312
H18	3.2542	2.1792	2.2141	3.2549	3.9840	1.1061	3.4868	2.7350	4.1447	2.5278	2.3467	2.9803	4.3406	3.2547	4.5224	4.8785	1.7853		4.3312	3.7603	2.5497	3.7603
H19	3.3370	2.1833	3.9679	3.4708	2.2136	3.4884	1.1058	2.8002	4.2366	2.4868	4.9548	4.3406	3.6562	4.5224	2.9100	2.3467	3.7785	4.3312		1.7853	3.7785	2.5497
H20	3.2542	2.1792	3.2549	3.9840	2.2141	2.7350	1.1061	3.4868	4.1447	2.5278	4.3406	3.2547	4.5224	4.8785	2.3467	2.9803	2.5497	3.7603	1.7853		4.3312	3.7603
H21	3.3370	2.1833	3.4708	2.2136	3.9679	2.8002	3.4884	1.1058	4.2366	2.4868	3.6562	4.5224	2.9100	2.3467	4.9548	4.3406	3.7785	2.5497	3.7785	4.3312		1.7853
H22	3.2542	2.1792	3.9840	2.2141	3.2549	3.4868	2.7350	1.1061	4.1447	2.5278	4.5224	4.8785	2.3467	2.9803	4.3406	3.2547	4.3312	3.7603	2.5497	3.7603	1.7853

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	109.586	C1	C3	H11	109.457
C1	C3	H12	109.120	C1	C4	C8	109.586
C1	C4	H13	109.457	C1	C4	H14	109.120
C1	C5	C7	109.586	C1	C5	H15	109.457
C1	C5	H17	72.068	C2	C6	C3	109.586
C2	C6	H17	109.457	C2	C6	H18	109.120
C2	C7	C5	109.586	C2	C7	H19	109.457
C2	C7	H20	109.120	C2	C8	C4	109.586
C2	C8	H21	109.457	C2	C8	H22	109.120
C3	C1	C4	109.222	C3	C1	C5	109.222
C3	C1	H9	109.719	C3	C6	H17	110.494
C3	C6	H18	110.517	C4	C1	C5	109.222
C4	C1	H9	109.719	C4	C8	H21	110.494
C4	C8	H22	110.517	C5	C1	H9	109.719
C5	C7	H19	110.494	C5	C7	H20	110.517
C6	C2	C7	109.222	C6	C2	C8	109.222
C6	C2	H10	109.719	C6	C3	H11	110.494
C6	C3	H12	110.517	C7	C2	C8	109.222
C7	C2	H10	109.719	C7	C5	H15	110.494
C7	C5	H16	110.517	C8	C2	H10	109.719
C8	C4	H13	110.494	C8	C4	H14	110.517
H11	C3	H12	107.629	H13	C4	H14	107.629
H15	C5	H16	107.629	H17	C6	H18	107.629
H19	C7	H20	107.629	H21	C8	H22	107.629

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.273
2	C	-0.273
3	C	-0.369
4	C	-0.369
5	C	-0.369
6	C	-0.369
7	C	-0.369
8	C	-0.369
9	H	0.195
10	H	0.195
11	H	0.198
12	H	0.197
13	H	0.198
14	H	0.197
15	H	0.198
16	H	0.197
17	H	0.198
18	H	0.197
19	H	0.198
20	H	0.197
21	H	0.198
22	H	0.197

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	-51.369	0.000	0.000
y	0.000	-51.369	0.000
z	0.000	0.000	-51.425

Traceless
	x	y	z
x	0.028	0.000	0.000
y	0.000	0.028	0.000
z	0.000	0.000	-0.056

Polar
3z²-r²	-0.113
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	11.113	0.000	-0.000
y	0.000	11.113	0.000
z	-0.000	0.000	11.123

<r²> (average value of r²) Å²

<r²>	236.179
(<r²>)^1/2	15.368

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-311.166698
Energy at 298.15K	-311.183986
HF Energy	-311.166698
Nuclear repulsion energy	408.945177

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3011	2984	0.00
2	A₁	3005	2978	0.00
3	A₁	2978	2951	0.00
4	A₁	1530	1516	0.00
5	A₁	1327	1315	0.00
6	A₁	1265	1253	0.00
7	A₁	1023	1014	0.00
8	A₁	922	914	0.00
9	A₁	780	773	0.00
10	A₁	618	613	0.00
11	A₁	83	82	0.00
12	A₂	3031	3004	1.76
13	A₂	2999	2971	130.86
14	A₂	2969	2942	24.47
15	A₂	1506	1493	4.94
16	A₂	1357	1345	0.33
17	A₂	1160	1150	0.00
18	A₂	977	968	1.41
19	A₂	795	788	0.47
20	A₂	782	775	0.99
21	E	3038	3010	68.60
21	E	3038	3010	68.59
22	E	3011	2984	2.92
22	E	3011	2984	2.92
23	E	2985	2958	67.19
23	E	2985	2958	67.18
24	E	2973	2946	0.78
24	E	2973	2946	0.78
25	E	1507	1493	12.33
25	E	1507	1493	12.33
26	E	1493	1479	0.04
26	E	1493	1479	0.04
27	E	1374	1361	0.30
27	E	1374	1361	0.30
28	E	1342	1330	0.01
28	E	1342	1330	0.01
29	E	1325	1313	0.09
29	E	1325	1313	0.09
30	E	1287	1275	5.43
30	E	1287	1275	5.44
31	E	1246	1235	0.02
31	E	1246	1235	0.02
32	E	1166	1155	0.31
32	E	1166	1155	0.31
33	E	1107	1097	0.07
33	E	1107	1097	0.07
34	E	1051	1041	0.02
34	E	1051	1041	0.02
35	E	962	953	0.01
35	E	962	953	0.01
36	E	862	854	2.78
36	E	862	854	2.78
37	E	823	816	1.71
37	E	823	816	1.71
38	E	502	497	0.01
38	E	502	497	0.01
39	E	370	367	0.00
39	E	370	367	0.00
40	E	282	280	0.01
40	E	282	280	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44765.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 44358.0 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 PBEPBE/3-21G

A	B	C
0.08005	0.07711	0.07711

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.104	1.441	0.771
C4	1.300	-0.630	0.771
C5	-1.195	-0.811	0.771
C6	0.104	1.441	-0.771
C7	-1.300	-0.630	-0.771
C8	1.195	-0.811	-0.771
H9	0.000	0.000	2.413
H10	0.000	0.000	-2.413
H11	0.742	2.041	1.183
H12	-1.046	1.940	1.206
H13	1.396	-1.663	1.183
H14	2.203	-0.064	1.206
H15	-2.138	-0.378	1.183
H16	-1.157	-1.876	1.206
H17	-0.742	2.041	-1.183
H18	1.046	1.940	-1.206
H19	-1.396	-1.663	-1.183
H20	-2.203	-0.064	-1.206
H21	2.138	-0.378	-1.183
H22	1.157	-1.876	-1.206

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		2.5976	1.5376	1.5376	1.5376	2.5243	2.5243	2.5243	1.1139	3.7115	2.1745	2.2062	2.1745	2.2062	2.1745	2.2062	3.2978	3.3368	3.2978	3.3368	3.2978	3.3368
C2	2.5976		2.5243	2.5243	2.5243	1.5376	1.5376	1.5376	3.7115	1.1139	3.2978	3.3368	3.2978	3.3368	3.2978	3.3368	2.1745	2.2062	2.1745	2.2062	2.1745	2.2062
C3	1.5376	2.5243		2.5016	2.5016	1.5570	2.8453	3.0229	2.1863	3.4964	1.1164	1.1513	3.4718	2.7890	2.7590	3.5067	2.1418	2.3420	3.8886	3.2528	3.4866	4.0624
C4	1.5376	2.5243	2.5016		2.5016	2.8453	3.0229	1.5570	2.1863	3.4964	2.7590	3.5067	1.1164	1.1513	3.4718	2.7890	3.8886	3.2528	3.4866	4.0624	2.1418	2.3420
C5	1.5376	2.5243	2.5016	2.5016		3.0229	1.5570	2.8453	2.1863	3.4964	3.4718	2.7890	2.7590	3.5067	1.1164	1.1513	3.4866	4.0624	2.1418	2.3420	3.8886	3.2528
C6	2.5243	1.5376	1.5570	2.8453	3.0229		2.5016	2.5016	3.4964	2.1863	2.1418	2.3420	3.8886	3.2528	3.4866	4.0624	1.1164	1.1513	3.4718	2.7890	2.7590	3.5067
C7	2.5243	1.5376	2.8453	3.0229	1.5570	2.5016		2.5016	3.4964	2.1863	3.8886	3.2528	3.4866	4.0624	2.1418	2.3420	2.7590	3.5067	1.1164	1.1513	3.4718	2.7890
C8	2.5243	1.5376	3.0229	1.5570	2.8453	2.5016	2.5016		3.4964	2.1863	3.4866	4.0624	2.1418	2.3420	3.8886	3.2528	3.4718	2.7890	2.7590	3.5067	1.1164	1.1513
H9	1.1139	3.7115	2.1863	2.1863	2.1863	3.4964	3.4964	3.4964		4.8254	2.4954	2.5128	2.4954	2.5128	2.4954	2.5128	4.2007	4.2374	4.2007	4.2374	4.2007	4.2374
H10	3.7115	1.1139	3.4964	3.4964	3.4964	2.1863	2.1863	2.1863	4.8254		4.2007	4.2374	4.2007	4.2374	4.2007	4.2374	2.4954	2.5128	2.4954	2.5128	2.4954	2.5128
H11	2.1745	3.2978	1.1164	2.7590	3.4718	2.1418	3.8886	3.4866	2.4954	4.2007		1.7912	3.7611	2.5624	3.7611	4.3530	2.7932	2.4107	4.8877	4.3376	3.6603	4.6068
H12	2.2062	3.3368	1.1513	3.5067	2.7890	2.3420	3.2528	4.0624	2.5128	4.2374	1.7912		4.3530	3.8179	2.5624	3.8179	2.4107	3.1934	4.3376	3.3431	4.6068	5.0238
H13	2.1745	3.2978	3.4718	1.1164	2.7590	3.8886	3.4866	2.1418	2.4954	4.2007	3.7611	4.3530		1.7912	3.7611	2.5624	4.8877	4.3376	3.6603	4.6068	2.7932	2.4107
H14	2.2062	3.3368	2.7890	1.1513	3.5067	3.2528	4.0624	2.3420	2.5128	4.2374	2.5624	3.8179	1.7912		4.3530	3.8179	4.3376	3.3431	4.6068	5.0238	2.4107	3.1934
H15	2.1745	3.2978	2.7590	3.4718	1.1164	3.4866	2.1418	3.8886	2.4954	4.2007	3.7611	2.5624	3.7611	4.3530		1.7912	3.6603	4.6068	2.7932	2.4107	4.8877	4.3376
H16	2.2062	3.3368	3.5067	2.7890	1.1513	4.0624	2.3420	3.2528	2.5128	4.2374	4.3530	3.8179	2.5624	3.8179	1.7912		4.6068	5.0238	2.4107	3.1934	4.3376	3.3431
H17	3.2978	2.1745	2.1418	3.8886	3.4866	1.1164	2.7590	3.4718	4.2007	2.4954	2.7932	2.4107	4.8877	4.3376	3.6603	4.6068		1.7912	3.7611	2.5624	3.7611	4.3530
H18	3.3368	2.2062	2.3420	3.2528	4.0624	1.1513	3.5067	2.7890	4.2374	2.5128	2.4107	3.1934	4.3376	3.3431	4.6068	5.0238	1.7912		4.3530	3.8179	2.5624	3.8179
H19	3.2978	2.1745	3.8886	3.4866	2.1418	3.4718	1.1164	2.7590	4.2007	2.4954	4.8877	4.3376	3.6603	4.6068	2.7932	2.4107	3.7611	4.3530		1.7912	3.7611	2.5624
H20	3.3368	2.2062	3.2528	4.0624	2.3420	2.7890	1.1513	3.5067	4.2374	2.5128	4.3376	3.3431	4.6068	5.0238	2.4107	3.1934	2.5624	3.8179	1.7912		4.3530	3.8179
H21	3.2978	2.1745	3.4866	2.1418	3.8886	2.7590	3.4718	1.1164	4.2007	2.4954	3.6603	4.6068	2.7932	2.4107	4.8877	4.3376	3.7611	2.5624	3.7611	4.3530		1.7912
H22	3.3368	2.2062	4.0624	2.3420	3.2528	3.5067	2.7890	1.1513	4.2374	2.5128	4.6068	5.0238	2.4107	3.1934	4.3376	3.3431	4.3530	3.8179	2.5624	3.8179	1.7912

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	109.315	C1	C3	H11	109.009
C1	C3	H12	109.428	C1	C4	C8	109.315
C1	C4	H13	109.009	C1	C4	H14	109.428
C1	C5	C7	109.315	C1	C5	H15	109.009
C1	C5	H17	70.124	C2	C6	C3	109.315
C2	C6	H17	109.009	C2	C6	H18	109.428
C2	C7	C5	109.315	C2	C7	H19	109.009
C2	C7	H20	109.428	C2	C8	C4	109.315
C2	C8	H21	109.009	C2	C8	H22	109.428
C3	C1	C4	108.878	C3	C1	C5	108.878
C3	C1	H9	110.058	C3	C6	H17	105.291
C3	C6	H18	118.943	C4	C1	C5	108.878
C4	C1	H9	110.058	C4	C8	H21	105.291
C4	C8	H22	118.943	C5	C1	H9	110.058
C5	C7	H19	105.291	C5	C7	H20	118.943
C6	C2	C7	108.878	C6	C2	C8	108.878
C6	C2	H10	110.058	C6	C3	H11	105.291
C6	C3	H12	118.943	C7	C2	C8	108.878
C7	C2	H10	110.058	C7	C5	H15	105.291
C7	C5	H16	118.943	C8	C2	H10	110.058
C8	C4	H13	105.291	C8	C4	H14	118.943
H11	C3	H12	104.339	H13	C4	H14	104.339
H15	C5	H16	104.339	H17	C6	H18	104.339
H19	C7	H20	104.339	H21	C8	H22	104.339

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.272
2	C	-0.272
3	C	-0.369
4	C	-0.369
5	C	-0.369
6	C	-0.369
7	C	-0.369
8	C	-0.369
9	H	0.195
10	H	0.195
11	H	0.198
12	H	0.197
13	H	0.198
14	H	0.197
15	H	0.198
16	H	0.197
17	H	0.198
18	H	0.197
19	H	0.198
20	H	0.197
21	H	0.198
22	H	0.197

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	-51.374	0.000	0.000
y	0.000	-51.374	0.000
z	0.000	0.000	-51.415

Traceless
	x	y	z
x	0.021	0.000	0.000
y	0.000	0.021	0.000
z	0.000	0.000	-0.041

Polar
3z²-r²	-0.082
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	11.115	0.000	-0.000
y	0.000	11.114	0.000
z	-0.000	0.000	11.120

<r²> (average value of r²) Å²

<r²>	236.158
(<r²>)^1/2	15.367

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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