CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-312.949036
Energy at 298.15K	-312.966066
HF Energy	-312.949036
Nuclear repulsion energy	411.533395

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2965	0.00
2	A₁	2981	2961	0.00
3	A₁	2961	2940	0.00
4	A₁	1469	1458	0.00
5	A₁	1306	1297	0.00
6	A₁	1222	1214	0.00
7	A₁	1013	1006	0.00
8	A₁	893	887	0.00
9	A₁	780	775	0.00
10	A₁	620	616	0.00
11	A₁	34	34	0.00
12	A₂	3004	2983	0.85
13	A₂	2976	2956	163.94
14	A₂	2951	2931	30.23
15	A₂	1443	1433	3.44
16	A₂	1325	1316	0.18
17	A₂	1100	1092	0.00
18	A₂	964	957	1.29
19	A₂	786	781	0.86
20	A₂	770	764	0.04
21	E	3009	2989	92.52
21	E	3009	2989	92.52
22	E	2984	2963	1.84
22	E	2984	2963	1.84
23	E	2966	2946	87.32
23	E	2966	2946	87.31
24	E	2954	2934	0.29
24	E	2954	2934	0.29
25	E	1447	1437	9.36
25	E	1447	1437	9.36
26	E	1430	1420	0.00
26	E	1430	1420	0.00
27	E	1337	1328	0.02
27	E	1337	1328	0.02
28	E	1306	1297	0.00
28	E	1306	1297	0.00
29	E	1289	1280	0.01
29	E	1289	1280	0.01
30	E	1253	1244	3.40
30	E	1253	1244	3.40
31	E	1215	1207	0.03
31	E	1215	1207	0.03
32	E	1123	1115	0.05
32	E	1123	1115	0.05
33	E	1081	1074	0.01
33	E	1081	1074	0.01
34	E	1041	1034	0.03
34	E	1041	1034	0.03
35	E	944	938	0.00
35	E	944	938	0.00
36	E	860	854	1.76
36	E	860	854	1.76
37	E	804	798	0.92
37	E	804	798	0.92
38	E	489	485	0.00
38	E	489	485	0.00
39	E	359	357	0.03
39	E	359	357	0.03
40	E	261	259	0.00
40	E	261	259	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43943.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 43640.1 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.08107	0.07809	0.07809

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.023	1.449	0.777
C4	1.266	-0.704	0.777
C5	-1.243	-0.745	0.777
C6	0.023	1.449	-0.777
C7	-1.266	-0.704	-0.777
C8	1.243	-0.745	-0.777
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.830	2.005	1.194
H12	-0.932	1.954	1.140
H13	1.321	-1.721	1.194
H14	2.158	-0.170	1.140
H15	-2.151	-0.284	1.194
H16	-1.226	-1.784	1.140
H17	-0.830	2.005	-1.194
H18	0.932	1.954	-1.140
H19	-1.321	-1.721	-1.194
H20	-2.158	-0.170	-1.140
H21	2.151	-0.284	-1.194
H22	1.226	-1.784	-1.140

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		2.5920	1.5388	1.5388	1.5388	2.5295	2.5295	2.5295	1.1008	3.6929	2.1724	2.1700	2.1724	2.1700	2.1724	2.1700	3.3026	3.2590	3.3026	3.2590	3.3026	3.2590
C2	2.5920		2.5295	2.5295	2.5295	1.5388	1.5388	1.5388	3.6929	1.1008	3.3026	3.2590	3.3026	3.2590	3.3026	3.2590	2.1724	2.1700	2.1724	2.1700	2.1724	2.1700
C3	1.5388	2.5295		2.5094	2.5094	1.5557	2.9320	2.9719	2.1729	3.4893	1.1006	1.1008	3.4685	2.7401	2.7752	3.4678	2.2013	2.2014	3.9521	3.2943	3.4082	3.9608
C4	1.5388	2.5295	2.5094		2.5094	2.9320	2.9719	1.5557	2.1729	3.4893	2.7752	3.4678	1.1006	1.1008	3.4685	2.7401	3.9521	3.2943	3.4082	3.9608	2.2013	2.2014
C5	1.5388	2.5295	2.5094	2.5094		2.9719	1.5557	2.9320	2.1729	3.4893	3.4685	2.7401	2.7752	3.4678	1.1006	1.1008	3.4082	3.9608	2.2013	2.2014	3.9521	3.2943
C6	2.5295	1.5388	1.5557	2.9320	2.9719		2.5094	2.5094	3.4893	2.1729	2.2013	2.2014	3.9521	3.2943	3.4082	3.9608	1.1006	1.1008	3.4685	2.7401	2.7752	3.4678
C7	2.5295	1.5388	2.9320	2.9719	1.5557	2.5094		2.5094	3.4893	2.1729	3.9521	3.2943	3.4082	3.9608	2.2013	2.2014	2.7752	3.4678	1.1006	1.1008	3.4685	2.7401
C8	2.5295	1.5388	2.9719	1.5557	2.9320	2.5094	2.5094		3.4893	2.1729	3.4082	3.9608	2.2013	2.2014	3.9521	3.2943	3.4685	2.7401	2.7752	3.4678	1.1006	1.1008
H9	1.1008	3.6929	2.1729	2.1729	2.1729	3.4893	3.4893	3.4893		4.7937	2.4812	2.5026	2.4812	2.5026	2.4812	2.5026	4.1953	4.1469	4.1953	4.1469	4.1953	4.1469
H10	3.6929	1.1008	3.4893	3.4893	3.4893	2.1729	2.1729	2.1729	4.7937		4.1953	4.1469	4.1953	4.1469	4.1953	4.1469	2.4812	2.5026	2.4812	2.5026	2.4812	2.5026
H11	2.1724	3.3026	1.1006	2.7752	3.4685	2.2013	3.9521	3.4082	2.4812	4.1953		1.7636	3.7585	2.5484	3.7585	4.3109	2.9079	2.3369	4.9207	4.3709	3.5612	4.4675
H12	2.1700	3.2590	1.1008	3.4678	2.7401	2.2014	3.2943	3.9608	2.5026	4.1469	1.7636		4.3109	3.7488	2.5484	3.7488	2.3369	2.9455	4.3709	3.3486	4.4675	4.8811
H13	2.1724	3.3026	3.4685	1.1006	2.7752	3.9521	3.4082	2.2013	2.4812	4.1953	3.7585	4.3109		1.7636	3.7585	2.5484	4.9207	4.3709	3.5612	4.4675	2.9079	2.3369
H14	2.1700	3.2590	2.7401	1.1008	3.4678	3.2943	3.9608	2.2014	2.5026	4.1469	2.5484	3.7488	1.7636		4.3109	3.7488	4.3709	3.3486	4.4675	4.8811	2.3369	2.9455
H15	2.1724	3.3026	2.7752	3.4685	1.1006	3.4082	2.2013	3.9521	2.4812	4.1953	3.7585	2.5484	3.7585	4.3109		1.7636	3.5612	4.4675	2.9079	2.3369	4.9207	4.3709
H16	2.1700	3.2590	3.4678	2.7401	1.1008	3.9608	2.2014	3.2943	2.5026	4.1469	4.3109	3.7488	2.5484	3.7488	1.7636		4.4675	4.8811	2.3369	2.9455	4.3709	3.3486
H17	3.3026	2.1724	2.2013	3.9521	3.4082	1.1006	2.7752	3.4685	4.1953	2.4812	2.9079	2.3369	4.9207	4.3709	3.5612	4.4675		1.7636	3.7585	2.5484	3.7585	4.3109
H18	3.2590	2.1700	2.2014	3.2943	3.9608	1.1008	3.4678	2.7401	4.1469	2.5026	2.3369	2.9455	4.3709	3.3486	4.4675	4.8811	1.7636		4.3109	3.7488	2.5484	3.7488
H19	3.3026	2.1724	3.9521	3.4082	2.2013	3.4685	1.1006	2.7752	4.1953	2.4812	4.9207	4.3709	3.5612	4.4675	2.9079	2.3369	3.7585	4.3109		1.7636	3.7585	2.5484
H20	3.2590	2.1700	3.2943	3.9608	2.2014	2.7401	1.1008	3.4678	4.1469	2.5026	4.3709	3.3486	4.4675	4.8811	2.3369	2.9455	2.5484	3.7488	1.7636		4.3109	3.7488
H21	3.3026	2.1724	3.4082	2.2013	3.9521	2.7752	3.4685	1.1006	4.1953	2.4812	3.5612	4.4675	2.9079	2.3369	4.9207	4.3709	3.7585	2.5484	3.7585	4.3109		1.7636
H22	3.2590	2.1700	3.9608	2.2014	3.2943	3.4678	2.7401	1.1008	4.1469	2.5026	4.4675	4.8811	2.3369	2.9455	4.3709	3.3486	4.3109	3.7488	2.5484	3.7488	1.7636

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	109.655	C1	C3	H11	109.668
C1	C3	H12	109.465	C1	C4	C8	109.655
C1	C4	H13	109.668	C1	C4	H14	109.465
C1	C5	C7	109.655	C1	C5	H15	109.668
C1	C5	H17	72.944	C2	C6	C3	109.655
C2	C6	H17	109.668	C2	C6	H18	109.465
C2	C7	C5	109.655	C2	C7	H19	109.668
C2	C7	H20	109.465	C2	C8	C4	109.655
C2	C8	H21	109.668	C2	C8	H22	109.465
C3	C1	C4	109.250	C3	C1	C5	109.250
C3	C1	H9	109.692	C3	C6	H17	110.768
C3	C6	H18	110.760	C4	C1	C5	109.250
C4	C1	H9	109.692	C4	C8	H21	110.768
C4	C8	H22	110.760	C5	C1	H9	109.692
C5	C7	H19	110.768	C5	C7	H20	110.760
C6	C2	C7	109.250	C6	C2	C8	109.250
C6	C2	H10	109.692	C6	C3	H11	110.768
C6	C3	H12	110.760	C7	C2	C8	109.250
C7	C2	H10	109.692	C7	C5	H15	110.768
C7	C5	H16	110.760	C8	C2	H10	109.692
C8	C4	H13	110.768	C8	C4	H14	110.760
H11	C3	H12	106.471	H13	C4	H14	106.471
H15	C5	H16	106.471	H17	C6	H18	106.471
H19	C7	H20	106.471	H21	C8	H22	106.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.055
10	H	0.055
11	H	0.068
12	H	0.066
13	H	0.068
14	H	0.066
15	H	0.068
16	H	0.066
17	H	0.068
18	H	0.066
19	H	0.068
20	H	0.066
21	H	0.068
22	H	0.066

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	-52.278	0.000	0.000
y	0.000	-52.278	0.000
z	0.000	0.000	-52.393

Traceless
	x	y	z
x	0.057	0.000	0.000
y	0.000	0.057	0.000
z	0.000	0.000	-0.115

Polar
3z²-r²	-0.230
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	13.242	0.000	0.000
y	0.000	13.242	0.000
z	0.000	0.000	13.324

<r²> (average value of r²) Å²

<r²>	234.365
(<r²>)^1/2	15.309

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

	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: PBEPBEultrafine/cc-pVTZ

States and conformations

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