CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-312.930324
Energy at 298.15K	-312.947709
HF Energy	-312.930324
Nuclear repulsion energy	412.990295

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2970	0.00
2	A₁	3084	2965	0.00
3	A₁	3057	2939	0.00
4	A₁	1497	1439	0.00
5	A₁	1362	1310	0.00
6	A₁	1253	1205	0.00
7	A₁	1058	1017	0.00
8	A₁	916	881	0.00
9	A₁	814	783	0.00
10	A₁	641	616	0.00
11	A₁	64	61	0.00
12	A₂	3108	2988	1.28
13	A₂	3077	2959	147.43
14	A₂	3045	2928	36.52
15	A₂	1467	1411	3.33
16	A₂	1366	1314	1.23
17	A₂	1131	1087	0.01
18	A₂	997	958	0.68
19	A₂	825	793	0.57
20	A₂	787	756	0.01
21	E	3114	2994	81.38
21	E	3114	2994	81.38
22	E	3090	2971	1.89
22	E	3090	2971	1.89
23	E	3062	2944	78.22
23	E	3062	2944	78.23
24	E	3048	2931	0.64
24	E	3048	2931	0.64
25	E	1474	1417	9.71
25	E	1474	1417	9.71
26	E	1450	1394	0.02
26	E	1450	1394	0.03
27	E	1376	1323	0.00
27	E	1376	1323	0.00
28	E	1363	1310	0.01
28	E	1363	1310	0.01
29	E	1321	1271	0.00
29	E	1321	1271	0.00
30	E	1309	1259	2.74
30	E	1309	1259	2.74
31	E	1253	1205	0.04
31	E	1253	1205	0.04
32	E	1158	1113	0.00
32	E	1158	1113	0.00
33	E	1117	1074	0.01
33	E	1117	1074	0.01
34	E	1100	1058	0.14
34	E	1100	1058	0.14
35	E	984	946	0.00
35	E	984	946	0.00
36	E	901	866	1.58
36	E	901	866	1.58
37	E	830	798	1.40
37	E	830	798	1.40
38	E	509	489	0.00
38	E	509	489	0.00
39	E	375	361	0.02
39	E	375	361	0.02
40	E	283	272	0.00
40	E	283	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45435.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 43686.0 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 PBE1PBE/cc-pVDZ

A	B	C
0.08170	0.07875	0.07875

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.033	1.442	0.773
C4	1.265	-0.692	0.773
C5	-1.232	-0.750	0.773
C6	0.033	1.442	-0.773
C7	-1.265	-0.692	-0.773
C8	1.232	-0.750	-0.773
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.807	2.011	1.202
H12	-0.954	1.936	1.126
H13	1.338	-1.705	1.202
H14	2.153	-0.142	1.126
H15	-2.145	-0.306	1.202
H16	-1.199	-1.794	1.126
H17	-0.807	2.011	-1.202
H18	0.954	1.936	-1.126
H19	-1.338	-1.705	-1.202
H20	-2.153	-0.142	-1.126
H21	2.145	-0.306	-1.202
H22	1.199	-1.794	-1.126

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		2.5797	1.5322	1.5322	1.5322	2.5171	2.5171	2.5171	1.1021	3.6817	2.1685	2.1641	2.1685	2.1641	2.1685	2.1641	3.3024	3.2391	3.3024	3.2391	3.3024	3.2391
C2	2.5797		2.5171	2.5171	2.5171	1.5322	1.5322	1.5322	3.6817	1.1021	3.3024	3.2391	3.3024	3.2391	3.3024	3.2391	2.1685	2.1641	2.1685	2.1641	2.1685	2.1641
C3	1.5322	2.5171		2.4983	2.4983	1.5474	2.9091	2.9658	2.1683	3.4781	1.1021	1.1025	3.4590	2.7229	2.7748	3.4576	2.1965	2.1963	3.9375	3.2569	3.4210	3.9492
C4	1.5322	2.5171	2.4983		2.4983	2.9091	2.9658	1.5474	2.1683	3.4781	2.7748	3.4576	1.1021	1.1025	3.4590	2.7229	3.9375	3.2569	3.4210	3.9492	2.1965	2.1963
C5	1.5322	2.5171	2.4983	2.4983		2.9658	1.5474	2.9091	2.1683	3.4781	3.4590	2.7229	2.7748	3.4576	1.1021	1.1025	3.4210	3.9492	2.1965	2.1963	3.9375	3.2569
C6	2.5171	1.5322	1.5474	2.9091	2.9658		2.4983	2.4983	3.4781	2.1683	2.1965	2.1963	3.9375	3.2569	3.4210	3.9492	1.1021	1.1025	3.4590	2.7229	2.7748	3.4576
C7	2.5171	1.5322	2.9091	2.9658	1.5474	2.4983		2.4983	3.4781	2.1683	3.9375	3.2569	3.4210	3.9492	2.1965	2.1963	2.7748	3.4576	1.1021	1.1025	3.4590	2.7229
C8	2.5171	1.5322	2.9658	1.5474	2.9091	2.4983	2.4983		3.4781	2.1683	3.4210	3.9492	2.1965	2.1963	3.9375	3.2569	3.4590	2.7229	2.7748	3.4576	1.1021	1.1025
H9	1.1021	3.6817	2.1683	2.1683	2.1683	3.4781	3.4781	3.4781		4.7838	2.4718	2.5019	2.4718	2.5019	2.4718	2.5019	4.1969	4.1269	4.1969	4.1269	4.1969	4.1269
H10	3.6817	1.1021	3.4781	3.4781	3.4781	2.1683	2.1683	2.1683	4.7838		4.1969	4.1269	4.1969	4.1269	4.1969	4.1269	2.4718	2.5019	2.4718	2.5019	2.4718	2.5019
H11	2.1685	3.3024	1.1021	2.7748	3.4590	2.1965	3.9375	3.4210	2.4718	4.1969		1.7645	3.7529	2.5398	3.7529	4.3021	2.8966	2.3341	4.9180	4.3381	3.5973	4.4776
H12	2.1641	3.2391	1.1025	3.4576	2.7229	2.1963	3.2569	3.9492	2.5019	4.1269	1.7645		4.3021	3.7376	2.5398	3.7376	2.3341	2.9512	4.3381	3.2900	4.4776	4.8596
H13	2.1685	3.3024	3.4590	1.1021	2.7748	3.9375	3.4210	2.1965	2.4718	4.1969	3.7529	4.3021		1.7645	3.7529	2.5398	4.9180	4.3381	3.5973	4.4776	2.8966	2.3341
H14	2.1641	3.2391	2.7229	1.1025	3.4576	3.2569	3.9492	2.1963	2.5019	4.1269	2.5398	3.7376	1.7645		4.3021	3.7376	4.3381	3.2900	4.4776	4.8596	2.3341	2.9512
H15	2.1685	3.3024	2.7748	3.4590	1.1021	3.4210	2.1965	3.9375	2.4718	4.1969	3.7529	2.5398	3.7529	4.3021		1.7645	3.5973	4.4776	2.8966	2.3341	4.9180	4.3381
H16	2.1641	3.2391	3.4576	2.7229	1.1025	3.9492	2.1963	3.2569	2.5019	4.1269	4.3021	3.7376	2.5398	3.7376	1.7645		4.4776	4.8596	2.3341	2.9512	4.3381	3.2900
H17	3.3024	2.1685	2.1965	3.9375	3.4210	1.1021	2.7748	3.4590	4.1969	2.4718	2.8966	2.3341	4.9180	4.3381	3.5973	4.4776		1.7645	3.7529	2.5398	3.7529	4.3021
H18	3.2391	2.1641	2.1963	3.2569	3.9492	1.1025	3.4576	2.7229	4.1269	2.5019	2.3341	2.9512	4.3381	3.2900	4.4776	4.8596	1.7645		4.3021	3.7376	2.5398	3.7376
H19	3.3024	2.1685	3.9375	3.4210	2.1965	3.4590	1.1021	2.7748	4.1969	2.4718	4.9180	4.3381	3.5973	4.4776	2.8966	2.3341	3.7529	4.3021		1.7645	3.7529	2.5398
H20	3.2391	2.1641	3.2569	3.9492	2.1963	2.7229	1.1025	3.4576	4.1269	2.5019	4.3381	3.2900	4.4776	4.8596	2.3341	2.9512	2.5398	3.7376	1.7645		4.3021	3.7376
H21	3.3024	2.1685	3.4210	2.1965	3.9375	2.7748	3.4590	1.1021	4.1969	2.4718	3.5973	4.4776	2.8966	2.3341	4.9180	4.3381	3.7529	2.5398	3.7529	4.3021		1.7645
H22	3.2391	2.1641	3.9492	2.1963	3.2569	3.4576	2.7229	1.1025	4.1269	2.5019	4.4776	4.8596	2.3341	2.9512	4.3381	3.2900	4.3021	3.7376	2.5398	3.7376	1.7645

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	109.638	C1	C3	H11	109.731
C1	C3	H12	109.365	C1	C4	C8	109.638
C1	C4	H13	109.731	C1	C4	H14	109.365
C1	C5	C7	109.638	C1	C5	H15	109.731
C1	C5	H17	72.541	C2	C6	C3	109.638
C2	C6	H17	109.731	C2	C6	H18	109.365
C2	C7	C5	109.638	C2	C7	H19	109.731
C2	C7	H20	109.365	C2	C8	C4	109.638
C2	C8	H21	109.731	C2	C8	H22	109.365
C3	C1	C4	109.227	C3	C1	C5	109.227
C3	C1	H9	109.714	C3	C6	H17	110.878
C3	C6	H18	110.841	C4	C1	C5	109.227
C4	C1	H9	109.714	C4	C8	H21	110.878
C4	C8	H22	110.841	C5	C1	H9	109.714
C5	C7	H19	110.878	C5	C7	H20	110.840
C6	C2	C7	109.227	C6	C2	C8	109.227
C6	C2	H10	109.714	C6	C3	H11	110.878
C6	C3	H12	110.841	C7	C2	C8	109.227
C7	C2	H10	109.714	C7	C5	H15	110.878
C7	C5	H16	110.841	C8	C2	H10	109.714
C8	C4	H13	110.878	C8	C4	H14	110.840
H11	C3	H12	106.329	H13	C4	H14	106.329
H15	C5	H16	106.329	H17	C6	H18	106.329
H19	C7	H20	106.329	H21	C8	H22	106.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.170
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	C	0.010
8	C	0.010
9	H	-0.005
10	H	-0.005
11	H	0.025
12	H	0.024
13	H	0.025
14	H	0.024
15	H	0.025
16	H	0.024
17	H	0.025
18	H	0.024
19	H	0.025
20	H	0.024
21	H	0.025
22	H	0.024

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	-51.587	0.000	0.000
y	0.000	-51.587	0.000
z	0.000	0.000	-51.773

Traceless
	x	y	z
x	0.093	0.000	0.000
y	0.000	0.093	0.000
z	0.000	0.000	-0.185

Polar
3z²-r²	-0.371
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	12.064	0.000	-0.000
y	0.000	12.063	0.000
z	-0.000	0.000	12.072

<r²> (average value of r²) Å²

<r²>	232.460
(<r²>)^1/2	15.247

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

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

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