CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-312.860009
Energy at 298.15K	-312.877065
HF Energy	-312.860009
Nuclear repulsion energy	410.079398

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2995	2977	0.00
2	A₁	2994	2976	0.00
3	A₁	2967	2950	0.00
4	A₁	1442	1434	0.00
5	A₁	1305	1297	0.00
6	A₁	1210	1203	0.00
7	A₁	1021	1015	0.00
8	A₁	887	882	0.00
9	A₁	787	782	0.00
10	A₁	621	617	0.00
11	A₁	45	44	0.00
12	A₂	3015	2998	0.01
13	A₂	2987	2969	152.40
14	A₂	2956	2939	38.16
15	A₂	1415	1407	1.89
16	A₂	1319	1311	3.10
17	A₂	1093	1087	0.00
18	A₂	961	956	0.59
19	A₂	795	791	0.38
20	A₂	761	757	0.00
21	E	3021	3003	86.27
21	E	3021	3003	86.27
22	E	2996	2979	0.02
22	E	2996	2979	0.02
23	E	2972	2955	82.92
23	E	2972	2955	82.92
24	E	2959	2942	0.00
24	E	2959	2942	0.00
25	E	1419	1411	7.85
25	E	1419	1411	7.85
26	E	1399	1391	0.00
26	E	1399	1391	0.00
27	E	1326	1319	0.24
27	E	1326	1319	0.24
28	E	1306	1298	0.00
28	E	1306	1298	0.00
29	E	1277	1269	0.00
29	E	1277	1269	0.00
30	E	1254	1247	2.32
30	E	1254	1247	2.32
31	E	1209	1202	0.00
31	E	1209	1202	0.00
32	E	1122	1115	0.00
32	E	1122	1115	0.00
33	E	1080	1074	0.00
33	E	1080	1074	0.00
34	E	1053	1047	0.04
34	E	1053	1047	0.04
35	E	950	944	0.00
35	E	950	944	0.00
36	E	868	863	1.47
36	E	868	863	1.47
37	E	800	795	1.23
37	E	800	795	1.23
38	E	493	490	0.00
38	E	493	490	0.00
39	E	362	360	0.03
39	E	362	360	0.03
40	E	268	266	0.00
40	E	268	266	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43919.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 43664.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.08057	0.07762	0.07762

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

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	-0.003	1.452	0.779
C4	1.259	-0.724	0.779
C5	-1.256	-0.729	0.779
C6	0.003	1.452	-0.779
C7	-1.259	-0.724	-0.779
C8	1.256	-0.729	-0.779
H9	0.000	0.000	2.409
H10	0.000	0.000	-2.409
H11	0.882	1.991	1.178
H12	-0.895	1.984	1.171
H13	1.284	-1.759	1.178
H14	2.166	-0.217	1.171
H15	-2.165	-0.232	1.178
H16	-1.271	-1.768	1.171
H17	-0.882	1.991	-1.178
H18	0.895	1.984	-1.171
H19	-1.284	-1.759	-1.178
H20	-2.166	-0.217	-1.171
H21	2.165	-0.232	-1.178
H22	1.271	-1.768	-1.171

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		2.5971	1.5425	1.5425	1.5425	2.5350	2.5350	2.5350	1.1102	3.7073	2.1811	2.1807	2.1811	2.1807	2.1811	2.1807	3.2982	3.2924	3.2982	3.2924	3.2982	3.2924
C2	2.5971		2.5350	2.5350	2.5350	1.5425	1.5425	1.5425	3.7073	1.1102	3.2982	3.2924	3.2982	3.2924	3.2982	3.2924	2.1811	2.1807	2.1811	2.1807	2.1811	2.1807
C3	1.5425	2.5350		2.5157	2.5157	1.5582	2.9565	2.9618	2.1829	3.5031	1.1103	1.1104	3.4828	2.7651	2.7698	3.4827	2.2123	2.2123	3.9732	3.3569	3.3721	3.9743
C4	1.5425	2.5350	2.5157		2.5157	2.9565	2.9618	1.5582	2.1829	3.5031	2.7698	3.4827	1.1103	1.1104	3.4828	2.7651	3.9732	3.3569	3.3721	3.9743	2.2123	2.2123
C5	1.5425	2.5350	2.5157	2.5157		2.9618	1.5582	2.9565	2.1829	3.5031	3.4828	2.7651	2.7698	3.4827	1.1103	1.1104	3.3721	3.9743	2.2123	2.2123	3.9732	3.3569
C6	2.5350	1.5425	1.5582	2.9565	2.9618		2.5157	2.5157	3.5031	2.1829	2.2123	2.2123	3.9732	3.3569	3.3721	3.9743	1.1103	1.1104	3.4828	2.7651	2.7698	3.4827
C7	2.5350	1.5425	2.9565	2.9618	1.5582	2.5157		2.5157	3.5031	2.1829	3.9732	3.3569	3.3721	3.9743	2.2123	2.2123	2.7698	3.4827	1.1103	1.1104	3.4828	2.7651
C8	2.5350	1.5425	2.9618	1.5582	2.9565	2.5157	2.5157		3.5031	2.1829	3.3721	3.9743	2.2123	2.2123	3.9732	3.3569	3.4828	2.7651	2.7698	3.4827	1.1103	1.1104
H9	1.1102	3.7073	2.1829	2.1829	2.1829	3.5031	3.5031	3.5031		4.8174	2.5013	2.5040	2.5013	2.5040	2.5013	2.5040	4.1964	4.1900	4.1964	4.1900	4.1964	4.1900
H10	3.7073	1.1102	3.5031	3.5031	3.5031	2.1829	2.1829	2.1829	4.8174		4.1964	4.1900	4.1964	4.1900	4.1964	4.1900	2.5013	2.5040	2.5013	2.5040	2.5013	2.5040
H11	2.1811	3.2982	1.1103	2.7698	3.4828	2.2123	3.9732	3.3721	2.5013	4.1964		1.7772	3.7720	2.5544	3.7720	4.3315	2.9436	2.3498	4.9305	4.4369	3.4849	4.4499
H12	2.1807	3.2924	1.1104	3.4827	2.7651	2.2123	3.3569	3.9743	2.5040	4.1900	1.7772		4.3315	3.7706	2.5544	3.7706	2.3498	2.9487	4.4369	3.4566	4.4499	4.9251
H13	2.1811	3.2982	3.4828	1.1103	2.7698	3.9732	3.3721	2.2123	2.5013	4.1964	3.7720	4.3315		1.7772	3.7720	2.5544	4.9305	4.4369	3.4849	4.4499	2.9436	2.3498
H14	2.1807	3.2924	2.7651	1.1104	3.4827	3.3569	3.9743	2.2123	2.5040	4.1900	2.5544	3.7706	1.7772		4.3315	3.7706	4.4369	3.4566	4.4499	4.9251	2.3498	2.9487
H15	2.1811	3.2982	2.7698	3.4828	1.1103	3.3721	2.2123	3.9732	2.5013	4.1964	3.7720	2.5544	3.7720	4.3315		1.7772	3.4849	4.4499	2.9436	2.3498	4.9305	4.4369
H16	2.1807	3.2924	3.4827	2.7651	1.1104	3.9743	2.2123	3.3569	2.5040	4.1900	4.3315	3.7706	2.5544	3.7706	1.7772		4.4499	4.9251	2.3498	2.9487	4.4369	3.4566
H17	3.2982	2.1811	2.2123	3.9732	3.3721	1.1103	2.7698	3.4828	4.1964	2.5013	2.9436	2.3498	4.9305	4.4369	3.4849	4.4499		1.7772	3.7720	2.5544	3.7720	4.3315
H18	3.2924	2.1807	2.2123	3.3569	3.9743	1.1104	3.4827	2.7651	4.1900	2.5040	2.3498	2.9487	4.4369	3.4566	4.4499	4.9251	1.7772		4.3315	3.7706	2.5544	3.7706
H19	3.2982	2.1811	3.9732	3.3721	2.2123	3.4828	1.1103	2.7698	4.1964	2.5013	4.9305	4.4369	3.4849	4.4499	2.9436	2.3498	3.7720	4.3315		1.7772	3.7720	2.5544
H20	3.2924	2.1807	3.3569	3.9743	2.2123	2.7651	1.1104	3.4827	4.1900	2.5040	4.4369	3.4566	4.4499	4.9251	2.3498	2.9487	2.5544	3.7706	1.7772		4.3315	3.7706
H21	3.2982	2.1811	3.3721	2.2123	3.9732	2.7698	3.4828	1.1103	4.1964	2.5013	3.4849	4.4499	2.9436	2.3498	4.9305	4.4369	3.7720	2.5544	3.7720	4.3315		1.7772
H22	3.2924	2.1807	3.9743	2.2123	3.3569	3.4827	2.7651	1.1104	4.1900	2.5040	4.4499	4.9251	2.3498	2.9487	4.4369	3.4566	4.3315	3.7706	2.5544	3.7706	1.7772

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	109.680	C1	C3	H11	109.524
C1	C3	H12	109.492	C1	C4	C8	109.680
C1	C4	H13	109.524	C1	C4	H14	109.492
C1	C5	C7	109.680	C1	C5	H15	109.524
C1	C5	H17	73.971	C2	C6	C3	109.680
C2	C6	H17	109.524	C2	C6	H18	109.492
C2	C7	C5	109.680	C2	C7	H19	109.524
C2	C7	H20	109.492	C2	C8	C4	109.680
C2	C8	H21	109.524	C2	C8	H22	109.492
C3	C1	C4	109.261	C3	C1	C5	109.261
C3	C1	H9	109.680	C3	C6	H17	110.882
C3	C6	H18	110.885	C4	C1	C5	109.261
C4	C1	H9	109.680	C4	C8	H21	110.882
C4	C8	H22	110.885	C5	C1	H9	109.680
C5	C7	H19	110.882	C5	C7	H20	110.885
C6	C2	C7	109.261	C6	C2	C8	109.261
C6	C2	H10	109.680	C6	C3	H11	110.882
C6	C3	H12	110.885	C7	C2	C8	109.261
C7	C2	H10	109.680	C7	C5	H15	110.882
C7	C5	H16	110.885	C8	C2	H10	109.680
C8	C4	H13	110.882	C8	C4	H14	110.885
H11	C3	H12	106.315	H13	C4	H14	106.315
H15	C5	H16	106.315	H17	C6	H18	106.315
H19	C7	H20	106.315	H21	C8	H22	106.315

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	C	0.035
4	C	0.035
5	C	0.035
6	C	0.035
7	C	0.035
8	C	0.035
9	H	-0.027
10	H	-0.027
11	H	0.008
12	H	0.008
13	H	0.008
14	H	0.008
15	H	0.008
16	H	0.008
17	H	0.008
18	H	0.008
19	H	0.008
20	H	0.008
21	H	0.008
22	H	0.008

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	-51.984	0.000	0.000
y	0.000	-51.984	0.000
z	0.000	0.000	-52.143

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.159

Polar
3z²-r²	-0.319
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	12.537	0.000	0.000
y	0.000	12.537	0.000
z	0.000	0.000	12.520

<r²> (average value of r²) Å²

<r²>	235.589
(<r²>)^1/2	15.349

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

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