CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-312.935003
Energy at 298.15K	-312.952411
HF Energy	-312.562383
Nuclear repulsion energy	412.508784

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	3107	0.00
2	A₁	3098	3098	0.00
3	A₁	3076	3076	0.00
4	A₁	1560	1560	0.00
5	A₁	1389	1389	0.00
6	A₁	1285	1285	0.00
7	A₁	1051	1051	0.00
8	A₁	941	941	0.00
9	A₁	806	806	0.00
10	A₁	644	644	0.00
11	A₁	69	69	0.00
12	A₂	3125	3125	3.60
13	A₂	3091	3091	165.57
14	A₂	3067	3067	26.05
15	A₂	1533	1533	0.77
16	A₂	1400	1400	2.10
17	A₂	1155	1155	0.02
18	A₂	1007	1007	0.82
19	A₂	816	816	0.18
20	A₂	802	802	0.11
21	E	3132	3132	93.62
21	E	3132	3132	93.64
22	E	3108	3108	4.60
22	E	3108	3108	4.57
23	E	3080	3080	77.97
23	E	3080	3080	77.94
24	E	3069	3069	1.38
24	E	3069	3069	1.38
25	E	1539	1539	5.33
25	E	1539	1539	5.34
26	E	1519	1519	0.01
26	E	1519	1519	0.01
27	E	1412	1412	0.38
27	E	1411	1411	0.38
28	E	1380	1380	0.06
28	E	1380	1380	0.06
29	E	1358	1358	0.01
29	E	1358	1358	0.01
30	E	1325	1325	2.41
30	E	1325	1325	2.41
31	E	1281	1281	0.13
31	E	1281	1281	0.13
32	E	1179	1179	0.01
32	E	1179	1179	0.01
33	E	1134	1134	0.06
33	E	1134	1134	0.06
34	E	1091	1091	0.04
34	E	1091	1091	0.04
35	E	984	984	0.01
35	E	984	984	0.01
36	E	893	893	1.07
36	E	893	893	1.07
37	E	845	845	0.73
37	E	845	845	0.73
38	E	509	509	0.01
38	E	509	509	0.01
39	E	380	380	0.05
39	E	380	380	0.05
40	E	280	280	0.00
40	E	280	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46007.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 46007.8 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 B2PLYP/6-31G**

A	B	C
0.08139	0.07844	0.07844

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

Geometric Data calculated at B2PLYP/6-31G**

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	-0.055	1.446	0.775
C4	1.279	-0.675	0.775
C5	-1.224	-0.771	0.775
C6	0.055	1.446	-0.775
C7	-1.279	-0.675	-0.775
C8	1.224	-0.771	-0.775
H9	0.000	0.000	2.390
H10	0.000	0.000	-2.390
H11	0.753	2.032	1.221
H12	-0.992	1.911	1.096
H13	1.383	-1.668	1.221
H14	2.151	-0.097	1.096
H15	-2.137	-0.364	1.221
H16	-1.159	-1.814	1.096
H17	-0.753	2.032	-1.221
H18	0.992	1.911	-1.096
H19	-1.383	-1.668	-1.221
H20	-2.151	-0.097	-1.096
H21	2.137	-0.364	-1.221
H22	1.159	-1.814	-1.096

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	1.5376	1.5376	1.5376	2.5262	2.5262	2.5262	1.0943	3.6863	2.1686	2.1624	2.1686	2.1624	2.1686	2.1624	3.3213	3.2184	3.3213	3.2184	3.3213	3.2184
C2	2.5920		2.5262	2.5262	2.5262	1.5376	1.5376	1.5376	3.6863	1.0943	3.3213	3.2184	3.3213	3.2184	3.3213	3.2184	2.1686	2.1624	2.1686	2.1624	2.1686	2.1624
C3	1.5376	2.5262		2.5057	2.5057	1.5539	2.8981	2.9918	2.1684	3.4802	1.0937	1.0942	3.4590	2.7108	2.7937	3.4569	2.1941	2.1940	3.9299	3.2050	3.4727	3.9501
C4	1.5376	2.5262	2.5057		2.5057	2.8981	2.9918	1.5539	2.1684	3.4802	2.7937	3.4569	1.0937	1.0942	3.4590	2.7108	3.9299	3.2050	3.4727	3.9501	2.1941	2.1940
C5	1.5376	2.5262	2.5057	2.5057		2.9918	1.5539	2.8981	2.1684	3.4802	3.4590	2.7108	2.7937	3.4569	1.0937	1.0942	3.4727	3.9501	2.1941	2.1940	3.9299	3.2050
C6	2.5262	1.5376	1.5539	2.8981	2.9918		2.5057	2.5057	3.4802	2.1684	2.1941	2.1940	3.9299	3.2050	3.4727	3.9501	1.0937	1.0942	3.4590	2.7108	2.7937	3.4569
C7	2.5262	1.5376	2.8981	2.9918	1.5539	2.5057		2.5057	3.4802	2.1684	3.9299	3.2050	3.4727	3.9501	2.1941	2.1940	2.7937	3.4569	1.0937	1.0942	3.4590	2.7108
C8	2.5262	1.5376	2.9918	1.5539	2.8981	2.5057	2.5057		3.4802	2.1684	3.4727	3.9501	2.1941	2.1940	3.9299	3.2050	3.4590	2.7108	2.7937	3.4569	1.0937	1.0942
H9	1.0943	3.6863	2.1684	2.1684	2.1684	3.4802	3.4802	3.4802		4.7806	2.4627	2.5121	2.4627	2.5121	2.4627	2.5121	4.2114	4.0977	4.2114	4.0977	4.2114	4.0977
H10	3.6863	1.0943	3.4802	3.4802	3.4802	2.1684	2.1684	2.1684	4.7806		4.2114	4.0977	4.2114	4.0977	4.2114	4.0977	2.4627	2.5121	2.4627	2.5121	2.4627	2.5121
H11	2.1686	3.3213	1.0937	2.7937	3.4590	2.1941	3.9299	3.4727	2.4627	4.2114		1.7537	3.7538	2.5497	3.7538	4.2976	2.8688	2.3322	4.9213	4.2818	3.6898	4.5088
H12	2.1624	3.2184	1.0942	3.4569	2.7108	2.1940	3.2050	3.9501	2.5121	4.0977	1.7537		4.2976	3.7293	2.5497	3.7293	2.3322	2.9564	4.2818	3.1906	4.5088	4.8283
H13	2.1686	3.3213	3.4590	1.0937	2.7937	3.9299	3.4727	2.1941	2.4627	4.2114	3.7538	4.2976		1.7537	3.7538	2.5497	4.9213	4.2818	3.6898	4.5088	2.8688	2.3322
H14	2.1624	3.2184	2.7108	1.0942	3.4569	3.2050	3.9501	2.1940	2.5121	4.0977	2.5497	3.7293	1.7537		4.2976	3.7293	4.2818	3.1906	4.5088	4.8283	2.3322	2.9564
H15	2.1686	3.3213	2.7937	3.4590	1.0937	3.4727	2.1941	3.9299	2.4627	4.2114	3.7538	2.5497	3.7538	4.2976		1.7537	3.6898	4.5088	2.8688	2.3322	4.9213	4.2818
H16	2.1624	3.2184	3.4569	2.7108	1.0942	3.9501	2.1940	3.2050	2.5121	4.0977	4.2976	3.7293	2.5497	3.7293	1.7537		4.5088	4.8283	2.3322	2.9564	4.2818	3.1906
H17	3.3213	2.1686	2.1941	3.9299	3.4727	1.0937	2.7937	3.4590	4.2114	2.4627	2.8688	2.3322	4.9213	4.2818	3.6898	4.5088		1.7537	3.7538	2.5497	3.7538	4.2976
H18	3.2184	2.1624	2.1940	3.2050	3.9501	1.0942	3.4569	2.7108	4.0977	2.5121	2.3322	2.9564	4.2818	3.1906	4.5088	4.8283	1.7537		4.2976	3.7293	2.5497	3.7293
H19	3.3213	2.1686	3.9299	3.4727	2.1941	3.4590	1.0937	2.7937	4.2114	2.4627	4.9213	4.2818	3.6898	4.5088	2.8688	2.3322	3.7538	4.2976		1.7537	3.7538	2.5497
H20	3.2184	2.1624	3.2050	3.9501	2.1940	2.7108	1.0942	3.4569	4.0977	2.5121	4.2818	3.1906	4.5088	4.8283	2.3322	2.9564	2.5497	3.7293	1.7537		4.2976	3.7293
H21	3.3213	2.1686	3.4727	2.1941	3.9299	2.7937	3.4590	1.0937	4.2114	2.4627	3.6898	4.5088	2.8688	2.3322	4.9213	4.2818	3.7538	2.5497	3.7538	4.2976		1.7537
H22	3.2184	2.1624	3.9501	2.1940	3.2050	3.4569	2.7108	1.0942	4.0977	2.5121	4.5088	4.8283	2.3322	2.9564	4.2818	3.1906	4.2976	3.7293	2.5497	3.7293	1.7537

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	109.600	C1	C3	H11	109.855
C1	C3	H12	109.341	C1	C4	C8	109.600
C1	C4	H13	109.855	C1	C4	H14	109.341
C1	C5	C7	109.600	C1	C5	H15	109.855
C1	C5	H17	71.473	C2	C6	C3	109.600
C2	C6	H17	109.855	C2	C6	H18	109.341
C2	C7	C5	109.600	C2	C7	H19	109.855
C2	C7	H20	109.341	C2	C8	C4	109.600
C2	C8	H21	109.855	C2	C8	H22	109.341
C3	C1	C4	109.134	C3	C1	C5	109.134
C3	C1	H9	109.806	C3	C6	H17	110.738
C3	C6	H18	110.699	C4	C1	C5	109.134
C4	C1	H9	109.806	C4	C8	H21	110.738
C4	C8	H22	110.699	C5	C1	H9	109.806
C5	C7	H19	110.738	C5	C7	H20	110.699
C6	C2	C7	109.134	C6	C2	C8	109.134
C6	C2	H10	109.806	C6	C3	H11	110.738
C6	C3	H12	110.699	C7	C2	C8	109.134
C7	C2	H10	109.806	C7	C5	H15	110.738
C7	C5	H16	110.699	C8	C2	H10	109.806
C8	C4	H13	110.738	C8	C4	H14	110.699
H11	C3	H12	106.557	H13	C4	H14	106.557
H15	C5	H16	106.557	H17	C6	H18	106.557
H19	C7	H20	106.557	H21	C8	H22	106.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	C	-0.189
4	C	-0.189
5	C	-0.189
6	C	-0.189
7	C	-0.189
8	C	-0.189
9	H	0.083
10	H	0.083
11	H	0.096
12	H	0.095
13	H	0.096
14	H	0.095
15	H	0.096
16	H	0.095
17	H	0.096
18	H	0.095
19	H	0.096
20	H	0.095
21	H	0.096
22	H	0.095

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	-51.707	0.000	0.000
y	0.000	-51.707	0.000
z	0.000	0.000	-51.896

Traceless
	x	y	z
x	0.095	0.000	0.000
y	0.000	0.095	0.000
z	0.000	0.000	-0.189

Polar
3z²-r²	-0.379
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	11.362	0.000	0.000
y	0.000	11.362	0.000
z	0.000	0.000	11.373

<r²> (average value of r²) Å²

<r²>	233.027
(<r²>)^1/2	15.265

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

using model chemistry: B2PLYP/6-31G**

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: B2PLYP/6-31G**

States and conformations

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