CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-313.319077
Energy at 298.15K	-313.336423
HF Energy	-313.319077
Nuclear repulsion energy	411.055395

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2967	0.00
2	A₁	3051	2961	0.00
3	A₁	3031	2941	0.00
4	A₁	1514	1469	0.00
5	A₁	1350	1310	0.00
6	A₁	1255	1218	0.00
7	A₁	1031	1000	0.00
8	A₁	917	890	0.00
9	A₁	793	769	0.00
10	A₁	636	617	0.00
11	A₁	66	64	0.00
12	A₂	3075	2984	2.22
13	A₂	3047	2957	189.34
14	A₂	3021	2932	27.28
15	A₂	1491	1447	3.43
16	A₂	1360	1319	0.19
17	A₂	1128	1094	0.00
18	A₂	984	955	1.37
19	A₂	801	777	0.41
20	A₂	791	768	0.24
21	E	3081	2990	110.19
21	E	3081	2990	110.15
22	E	3056	2966	3.55
22	E	3056	2966	3.55
23	E	3036	2946	92.47
23	E	3036	2946	92.48
24	E	3023	2934	0.82
24	E	3023	2934	0.82
25	E	1491	1447	8.57
25	E	1491	1447	8.60
26	E	1472	1429	0.03
26	E	1472	1429	0.03
27	E	1371	1331	0.01
27	E	1371	1331	0.01
28	E	1342	1302	0.01
28	E	1342	1302	0.01
29	E	1319	1280	0.00
29	E	1319	1280	0.00
30	E	1290	1252	3.29
30	E	1290	1252	3.29
31	E	1248	1211	0.07
31	E	1248	1211	0.07
32	E	1149	1115	0.02
32	E	1149	1115	0.02
33	E	1107	1074	0.02
33	E	1107	1074	0.02
34	E	1067	1035	0.03
34	E	1067	1035	0.03
35	E	962	934	0.00
35	E	962	934	0.00
36	E	875	849	1.66
36	E	875	849	1.67
37	E	830	805	0.49
37	E	830	805	0.49
38	E	506	491	0.00
38	E	506	491	0.00
39	E	379	367	0.05
39	E	379	367	0.05
40	E	281	273	0.00
40	E	281	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45083.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 43748.6 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 B3LYP/aug-cc-pVDZ

A	B	C
0.08084	0.07790	0.07790

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.293
C2	0.000	0.000	-1.293
C3	-0.104	1.437	0.768
C4	1.297	-0.628	0.768
C5	-1.192	-0.809	0.768
C6	0.104	1.437	-0.768
C7	-1.297	-0.628	-0.768
C8	1.192	-0.809	-0.768
H9	0.000	0.000	2.404
H10	0.000	0.000	-2.404
H11	0.738	2.038	1.176
H12	-1.042	1.937	1.205
H13	1.396	-1.658	1.176
H14	2.198	-0.066	1.205
H15	-2.134	-0.380	1.176
H16	-1.157	-1.871	1.205
H17	-0.738	2.038	-1.176
H18	1.042	1.937	-1.205
H19	-1.396	-1.658	-1.176
H20	-2.198	-0.066	-1.205
H21	2.134	-0.380	-1.176
H22	1.157	-1.871	-1.205

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		2.5865	1.5335	1.5335	1.5335	2.5153	2.5153	2.5153	1.1106	3.6971	2.1710	2.2011	2.1710	2.2011	2.1710	2.2011	3.2857	3.3283	3.2857	3.3283	3.2857	3.3283
C2	2.5865		2.5153	2.5153	2.5153	1.5335	1.5335	1.5335	3.6971	1.1106	3.2857	3.3283	3.2857	3.3283	3.2857	3.3283	2.1710	2.2011	2.1710	2.2011	2.1710	2.2011
C3	1.5335	2.5153		2.4957	2.4957	1.5509	2.8371	3.0146	2.1797	3.4842	1.1122	1.1486	3.4639	2.7844	2.7547	3.4985	2.1314	2.3360	3.8769	3.2463	3.4774	4.0528
C4	1.5335	2.5153	2.4957		2.4957	2.8371	3.0146	1.5509	2.1797	3.4842	2.7547	3.4985	1.1122	1.1486	3.4639	2.7844	3.8769	3.2463	3.4774	4.0528	2.1314	2.3360
C5	1.5335	2.5153	2.4957	2.4957		3.0146	1.5509	2.8371	2.1797	3.4842	3.4639	2.7844	2.7547	3.4985	1.1122	1.1486	3.4774	4.0528	2.1314	2.3360	3.8769	3.2463
C6	2.5153	1.5335	1.5509	2.8371	3.0146		2.4957	2.4957	3.4842	2.1797	2.1314	2.3360	3.8769	3.2463	3.4774	4.0528	1.1122	1.1486	3.4639	2.7844	2.7547	3.4985
C7	2.5153	1.5335	2.8371	3.0146	1.5509	2.4957		2.4957	3.4842	2.1797	3.8769	3.2463	3.4774	4.0528	2.1314	2.3360	2.7547	3.4985	1.1122	1.1486	3.4639	2.7844
C8	2.5153	1.5335	3.0146	1.5509	2.8371	2.4957	2.4957		3.4842	2.1797	3.4774	4.0528	2.1314	2.3360	3.8769	3.2463	3.4639	2.7844	2.7547	3.4985	1.1122	1.1486
H9	1.1106	3.6971	2.1797	2.1797	2.1797	3.4842	3.4842	3.4842		4.8078	2.4915	2.5050	2.4915	2.5050	2.4915	2.5050	4.1849	4.2261	4.1849	4.2261	4.1849	4.2261
H10	3.6971	1.1106	3.4842	3.4842	3.4842	2.1797	2.1797	2.1797	4.8078		4.1849	4.2261	4.1849	4.2261	4.1849	4.2261	2.4915	2.5050	2.4915	2.5050	2.4915	2.5050
H11	2.1710	3.2857	1.1122	2.7547	3.4639	2.1314	3.8769	3.4774	2.4915	4.1849		1.7830	3.7547	2.5617	3.7547	4.3440	2.7765	2.4020	4.8734	4.3265	3.6506	4.5959
H12	2.2011	3.3283	1.1486	3.4985	2.7844	2.3360	3.2463	4.0528	2.5050	4.2261	1.7830		4.3440	3.8094	2.5617	3.8094	2.4020	3.1855	4.3265	3.3401	4.5959	5.0137
H13	2.1710	3.2857	3.4639	1.1122	2.7547	3.8769	3.4774	2.1314	2.4915	4.1849	3.7547	4.3440		1.7830	3.7547	2.5617	4.8734	4.3265	3.6506	4.5959	2.7765	2.4020
H14	2.2011	3.3283	2.7844	1.1486	3.4985	3.2463	4.0528	2.3360	2.5050	4.2261	2.5617	3.8094	1.7830		4.3440	3.8094	4.3265	3.3401	4.5959	5.0137	2.4020	3.1855
H15	2.1710	3.2857	2.7547	3.4639	1.1122	3.4774	2.1314	3.8769	2.4915	4.1849	3.7547	2.5617	3.7547	4.3440		1.7830	3.6506	4.5959	2.7765	2.4020	4.8734	4.3265
H16	2.2011	3.3283	3.4985	2.7844	1.1486	4.0528	2.3360	3.2463	2.5050	4.2261	4.3440	3.8094	2.5617	3.8094	1.7830		4.5959	5.0137	2.4020	3.1855	4.3265	3.3401
H17	3.2857	2.1710	2.1314	3.8769	3.4774	1.1122	2.7547	3.4639	4.1849	2.4915	2.7765	2.4020	4.8734	4.3265	3.6506	4.5959		1.7830	3.7547	2.5617	3.7547	4.3440
H18	3.3283	2.2011	2.3360	3.2463	4.0528	1.1486	3.4985	2.7844	4.2261	2.5050	2.4020	3.1855	4.3265	3.3401	4.5959	5.0137	1.7830		4.3440	3.8094	2.5617	3.8094
H19	3.2857	2.1710	3.8769	3.4774	2.1314	3.4639	1.1122	2.7547	4.1849	2.4915	4.8734	4.3265	3.6506	4.5959	2.7765	2.4020	3.7547	4.3440		1.7830	3.7547	2.5617
H20	3.3283	2.2011	3.2463	4.0528	2.3360	2.7844	1.1486	3.4985	4.2261	2.5050	4.3265	3.3401	4.5959	5.0137	2.4020	3.1855	2.5617	3.8094	1.7830		4.3440	3.8094
H21	3.2857	2.1710	3.4774	2.1314	3.8769	2.7547	3.4639	1.1122	4.1849	2.4915	3.6506	4.5959	2.7765	2.4020	4.8734	4.3265	3.7547	2.5617	3.7547	4.3440		1.7830
H22	3.3283	2.2011	4.0528	2.3360	3.2463	3.4985	2.7844	1.1486	4.2261	2.5050	4.5959	5.0137	2.4020	3.1855	4.3265	3.3401	4.3440	3.8094	2.5617	3.8094	1.7830

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	109.269	C1	C3	H11	109.248
C1	C3	H12	109.471	C1	C4	C8	109.269
C1	C4	H13	109.248	C1	C4	H14	109.471
C1	C5	C7	109.269	C1	C5	H15	109.248
C1	C5	H17	69.995	C2	C6	C3	109.269
C2	C6	H17	109.248	C2	C6	H18	109.471
C2	C7	C5	109.269	C2	C7	H19	109.248
C2	C7	H20	109.471	C2	C8	C4	109.269
C2	C8	H21	109.248	C2	C8	H22	109.471
C3	C1	C4	108.922	C3	C1	C5	108.922
C3	C1	H9	110.015	C3	C6	H17	105.136
C3	C6	H18	119.096	C4	C1	C5	108.922
C4	C1	H9	110.015	C4	C8	H21	105.136
C4	C8	H22	119.096	C5	C1	H9	110.015
C5	C7	H19	105.136	C5	C7	H20	119.096
C6	C2	C7	108.922	C6	C2	C8	108.922
C6	C2	H10	110.015	C6	C3	H11	105.136
C6	C3	H12	119.096	C7	C2	C8	108.922
C7	C2	H10	110.015	C7	C5	H15	105.136
C7	C5	H16	119.096	C8	C2	H10	110.015
C8	C4	H13	105.136	C8	C4	H14	119.096
H11	C3	H12	104.111	H13	C4	H14	104.111
H15	C5	H16	104.111	H17	C6	H18	104.111
H19	C7	H20	104.111	H21	C8	H22	104.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.312
2	C	0.312
3	C	1.104
4	C	1.104
5	C	1.104
6	C	1.104
7	C	1.104
8	C	1.104
9	H	-0.627
10	H	-0.627
11	H	-0.504
12	H	-0.495
13	H	-0.504
14	H	-0.495
15	H	-0.504
16	H	-0.495
17	H	-0.504
18	H	-0.495
19	H	-0.504
20	H	-0.495
21	H	-0.504
22	H	-0.495

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	-52.670	0.000	0.000
y	0.000	-52.670	0.000
z	0.000	0.000	-52.827

Traceless
	x	y	z
x	0.078	0.000	0.000
y	0.000	0.078	0.000
z	0.000	0.000	-0.157

Polar
3z²-r²	-0.314
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	13.347	0.000	0.000
y	0.000	13.347	0.000
z	0.000	0.000	13.580

<r²> (average value of r²) Å²

<r²>	235.080
(<r²>)^1/2	15.332

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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