CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-313.228980
Energy at 298.15K	-313.246379
HF Energy	-313.228980
Nuclear repulsion energy	413.154996

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2941	0.00
2	A₁	3095	2935	0.00
3	A₁	3071	2913	0.00
4	A₁	1560	1479	0.00
5	A₁	1392	1320	0.00
6	A₁	1282	1216	0.00
7	A₁	1061	1006	0.00
8	A₁	937	888	0.00
9	A₁	812	770	0.00
10	A₁	643	610	0.00
11	A₁	72	68	0.00
12	A₂	3120	2959	2.36
13	A₂	3089	2930	168.13
14	A₂	3062	2904	31.25
15	A₂	1532	1452	2.13
16	A₂	1398	1326	0.81
17	A₂	1157	1097	0.01
18	A₂	1003	951	0.96
19	A₂	823	780	0.47
20	A₂	805	763	0.10
21	E	3126	2964	92.14
21	E	3126	2964	92.13
22	E	3102	2941	3.43
22	E	3102	2941	3.43
23	E	3077	2918	82.29
23	E	3077	2918	82.29
24	E	3064	2906	0.96
24	E	3064	2906	0.96
25	E	1537	1458	8.01
25	E	1537	1458	8.01
26	E	1515	1437	0.02
26	E	1515	1437	0.02
27	E	1409	1336	0.04
27	E	1409	1336	0.04
28	E	1382	1311	0.04
28	E	1382	1311	0.04
29	E	1355	1285	0.00
29	E	1355	1285	0.00
30	E	1330	1261	3.24
30	E	1330	1261	3.24
31	E	1279	1213	0.06
31	E	1279	1213	0.06
32	E	1180	1119	0.02
32	E	1180	1119	0.02
33	E	1133	1075	0.03
33	E	1133	1075	0.03
34	E	1102	1045	0.10
34	E	1102	1045	0.10
35	E	989	937	0.00
35	E	989	937	0.00
36	E	901	855	1.53
36	E	901	855	1.53
37	E	846	802	1.21
37	E	846	802	1.21
38	E	510	483	0.01
38	E	510	483	0.01
39	E	378	358	0.04
39	E	378	358	0.04
40	E	285	270	0.00
40	E	285	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46006.3 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 43627.8 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 mPW1PW91/6-31G*

A	B	C
0.08169	0.07873	0.07873

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.042	1.443	0.774
C4	1.270	-0.685	0.774
C5	-1.229	-0.758	0.774
C6	0.042	1.443	-0.774
C7	-1.270	-0.685	-0.774
C8	1.229	-0.758	-0.774
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.784	2.017	1.208
H12	-0.966	1.925	1.112
H13	1.355	-1.688	1.208
H14	2.150	-0.125	1.112
H15	-2.139	-0.329	1.208
H16	-1.184	-1.799	1.112
H17	-0.784	2.017	-1.208
H18	0.966	1.925	-1.112
H19	-1.355	-1.688	-1.208
H20	-2.150	-0.125	-1.112
H21	2.139	-0.329	-1.208
H22	1.184	-1.799	-1.112

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		2.5842	1.5337	1.5337	1.5337	2.5199	2.5199	2.5199	1.0959	3.6801	2.1657	2.1610	2.1657	2.1610	2.1657	2.1610	3.3064	3.2279	3.3064	3.2279	3.3064	3.2279
C2	2.5842		2.5199	2.5199	2.5199	1.5337	1.5337	1.5337	3.6801	1.0959	3.3064	3.2279	3.3064	3.2279	3.3064	3.2279	2.1657	2.1610	2.1657	2.1610	2.1657	2.1610
C3	1.5337	2.5199		2.4999	2.4999	1.5493	2.9036	2.9746	2.1656	3.4755	1.0957	1.0962	3.4551	2.7161	2.7796	3.4537	2.1924	2.1920	3.9304	3.2342	3.4381	3.9456
C4	1.5337	2.5199	2.4999		2.4999	2.9036	2.9746	1.5493	2.1656	3.4755	2.7796	3.4537	1.0957	1.0962	3.4551	2.7161	3.9304	3.2342	3.4381	3.9456	2.1924	2.1920
C5	1.5337	2.5199	2.4999	2.4999		2.9746	1.5493	2.9036	2.1656	3.4755	3.4551	2.7161	2.7796	3.4537	1.0957	1.0962	3.4381	3.9456	2.1924	2.1920	3.9304	3.2342
C6	2.5199	1.5337	1.5493	2.9036	2.9746		2.4999	2.4999	3.4755	2.1656	2.1924	2.1920	3.9304	3.2342	3.4381	3.9456	1.0957	1.0962	3.4551	2.7161	2.7796	3.4537
C7	2.5199	1.5337	2.9036	2.9746	1.5493	2.4999		2.4999	3.4755	2.1656	3.9304	3.2342	3.4381	3.9456	2.1924	2.1920	2.7796	3.4537	1.0957	1.0962	3.4551	2.7161
C8	2.5199	1.5337	2.9746	1.5493	2.9036	2.4999	2.4999		3.4755	2.1656	3.4381	3.9456	2.1924	2.1920	3.9304	3.2342	3.4551	2.7161	2.7796	3.4537	1.0957	1.0962
H9	1.0959	3.6801	2.1656	2.1656	2.1656	3.4755	3.4755	3.4755		4.7761	2.4650	2.5029	2.4650	2.5029	2.4650	2.5029	4.1968	4.1098	4.1968	4.1098	4.1968	4.1098
H10	3.6801	1.0959	3.4755	3.4755	3.4755	2.1656	2.1656	2.1656	4.7761		4.1968	4.1098	4.1968	4.1098	4.1968	4.1098	2.4650	2.5029	2.4650	2.5029	2.4650	2.5029
H11	2.1657	3.3064	1.0957	2.7796	3.4551	2.1924	3.9304	3.4381	2.4650	4.1968		1.7555	3.7482	2.5424	3.7482	4.2945	2.8801	2.3291	4.9125	4.3107	3.6297	4.4838
H12	2.1610	3.2279	1.0962	3.4537	2.7161	2.1920	3.2342	3.9456	2.5029	4.1098	1.7555		4.2945	3.7299	2.5424	3.7299	2.3291	2.9469	4.3107	3.2486	4.4838	4.8412
H13	2.1657	3.3064	3.4551	1.0957	2.7796	3.9304	3.4381	2.1924	2.4650	4.1968	3.7482	4.2945		1.7555	3.7482	2.5424	4.9125	4.3107	3.6297	4.4838	2.8801	2.3291
H14	2.1610	3.2279	2.7161	1.0962	3.4537	3.2342	3.9456	2.1920	2.5029	4.1098	2.5424	3.7299	1.7555		4.2945	3.7299	4.3107	3.2486	4.4838	4.8412	2.3291	2.9469
H15	2.1657	3.3064	2.7796	3.4551	1.0957	3.4381	2.1924	3.9304	2.4650	4.1968	3.7482	2.5424	3.7482	4.2945		1.7555	3.6297	4.4838	2.8801	2.3291	4.9125	4.3107
H16	2.1610	3.2279	3.4537	2.7161	1.0962	3.9456	2.1920	3.2342	2.5029	4.1098	4.2945	3.7299	2.5424	3.7299	1.7555		4.4838	4.8412	2.3291	2.9469	4.3107	3.2486
H17	3.3064	2.1657	2.1924	3.9304	3.4381	1.0957	2.7796	3.4551	4.1968	2.4650	2.8801	2.3291	4.9125	4.3107	3.6297	4.4838		1.7555	3.7482	2.5424	3.7482	4.2945
H18	3.2279	2.1610	2.1920	3.2342	3.9456	1.0962	3.4537	2.7161	4.1098	2.5029	2.3291	2.9469	4.3107	3.2486	4.4838	4.8412	1.7555		4.2945	3.7299	2.5424	3.7299
H19	3.3064	2.1657	3.9304	3.4381	2.1924	3.4551	1.0957	2.7796	4.1968	2.4650	4.9125	4.3107	3.6297	4.4838	2.8801	2.3291	3.7482	4.2945		1.7555	3.7482	2.5424
H20	3.2279	2.1610	3.2342	3.9456	2.1920	2.7161	1.0962	3.4537	4.1098	2.5029	4.3107	3.2486	4.4838	4.8412	2.3291	2.9469	2.5424	3.7299	1.7555		4.2945	3.7299
H21	3.3064	2.1657	3.4381	2.1924	3.9304	2.7796	3.4551	1.0957	4.1968	2.4650	3.6297	4.4838	2.8801	2.3291	4.9125	4.3107	3.7482	2.5424	3.7482	4.2945		1.7555
H22	3.2279	2.1610	3.9456	2.1920	3.2342	3.4537	2.7161	1.0962	4.1098	2.5029	4.4838	4.8412	2.3291	2.9469	4.3107	3.2486	4.2945	3.7299	2.5424	3.7299	1.7555

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	109.642	C1	C3	H11	109.781
C1	C3	H12	109.386	C1	C4	C8	109.642
C1	C4	H13	109.781	C1	C4	H14	109.386
C1	C5	C7	109.642	C1	C5	H15	109.781
C1	C5	H17	72.105	C2	C6	C3	109.642
C2	C6	H17	109.781	C2	C6	H18	109.386
C2	C7	C5	109.642	C2	C7	H19	109.781
C2	C7	H20	109.386	C2	C8	C4	109.642
C2	C8	H21	109.781	C2	C8	H22	109.386
C3	C1	C4	109.179	C3	C1	C5	109.179
C3	C1	H9	109.762	C3	C6	H17	110.798
C3	C6	H18	110.744	C4	C1	C5	109.179
C4	C1	H9	109.762	C4	C8	H21	110.798
C4	C8	H22	110.744	C5	C1	H9	109.762
C5	C7	H19	110.798	C5	C7	H20	110.744
C6	C2	C7	109.179	C6	C2	C8	109.179
C6	C2	H10	109.762	C6	C3	H11	110.798
C6	C3	H12	110.744	C7	C2	C8	109.179
C7	C2	H10	109.762	C7	C5	H15	110.798
C7	C5	H16	110.744	C8	C2	H10	109.762
C8	C4	H13	110.798	C8	C4	H14	110.744
H11	C3	H12	106.435	H13	C4	H14	106.435
H15	C5	H16	106.435	H17	C6	H18	106.435
H19	C7	H20	106.435	H21	C8	H22	106.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	C	-0.324
4	C	-0.324
5	C	-0.324
6	C	-0.324
7	C	-0.324
8	C	-0.324
9	H	0.152
10	H	0.152
11	H	0.162
12	H	0.161
13	H	0.162
14	H	0.161
15	H	0.162
16	H	0.161
17	H	0.162
18	H	0.161
19	H	0.162
20	H	0.161
21	H	0.162
22	H	0.161

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	-50.852	0.000	0.000
y	0.000	-50.852	0.000
z	0.000	0.000	-51.018

Traceless
	x	y	z
x	0.083	0.000	0.000
y	0.000	0.083	0.000
z	0.000	0.000	-0.166

Polar
3z²-r²	-0.332
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	11.333	0.000	-0.000
y	0.000	11.333	0.000
z	-0.000	0.000	11.325

<r²> (average value of r²) Å²

<r²>	231.873
(<r²>)^1/2	15.227

Conformer 2 (D3)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-313.228979
Energy at 298.15K	-313.246381
HF Energy	-313.228979
Nuclear repulsion energy	413.161272

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2942	0.00
2	A₁	3096	2936	0.00
3	A₁	3072	2913	0.00
4	A₁	1560	1480	0.00
5	A₁	1391	1320	0.00
6	A₁	1283	1216	0.00
7	A₁	1062	1007	0.00
8	A₁	937	889	0.00
9	A₁	812	770	0.00
10	A₁	643	609	0.00
11	A₁	74	70	0.00
12	A₂	3121	2959	2.60
13	A₂	3090	2930	168.65
14	A₂	3063	2904	30.44
15	A₂	1532	1452	2.13
16	A₂	1398	1326	0.79
17	A₂	1156	1097	0.01
18	A₂	1003	951	0.95
19	A₂	822	779	0.47
20	A₂	804	763	0.11
21	E	3127	2965	91.86
21	E	3127	2965	91.86
22	E	3103	2942	3.80
22	E	3103	2942	3.79
23	E	3077	2918	81.96
23	E	3077	2918	81.95
24	E	3065	2907	1.06
24	E	3065	2907	1.06
25	E	1537	1458	8.01
25	E	1537	1458	8.01
26	E	1516	1437	0.02
26	E	1516	1437	0.02
27	E	1409	1336	0.04
27	E	1409	1336	0.04
28	E	1382	1310	0.04
28	E	1382	1310	0.04
29	E	1355	1285	0.00
29	E	1355	1285	0.00
30	E	1330	1261	3.24
30	E	1330	1261	3.24
31	E	1279	1213	0.07
31	E	1279	1213	0.07
32	E	1180	1119	0.02
32	E	1180	1119	0.02
33	E	1133	1075	0.04
33	E	1133	1075	0.04
34	E	1102	1045	0.10
34	E	1102	1045	0.10
35	E	988	937	0.01
35	E	988	937	0.01
36	E	902	855	1.53
36	E	902	855	1.53
37	E	846	802	1.21
37	E	846	802	1.21
38	E	509	483	0.01
38	E	509	483	0.01
39	E	378	358	0.04
39	E	378	358	0.04
40	E	285	270	0.00
40	E	285	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46011.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 43632.6 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 mPW1PW91/6-31G*

A	B	C
0.08166	0.07874	0.07874

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.105	1.433	0.766
C4	1.293	-0.625	0.766
C5	-1.188	-0.807	0.766
C6	0.105	1.433	-0.766
C7	-1.293	-0.625	-0.766
C8	1.188	-0.807	-0.766
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.736	2.033	1.172
H12	-1.042	1.932	1.202
H13	1.392	-1.654	1.172
H14	2.194	-0.064	1.202
H15	-2.128	-0.379	1.172
H16	-1.152	-1.868	1.202
H17	-0.736	2.033	-1.172
H18	1.042	1.932	-1.202
H19	-1.392	-1.654	-1.172
H20	-2.194	-0.064	-1.202
H21	2.128	-0.379	-1.172
H22	1.152	-1.868	-1.202

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		2.5789	1.5289	1.5289	1.5289	2.5075	2.5075	2.5075	1.1088	3.6877	2.1651	2.1964	2.1651	2.1964	2.1651	2.1964	3.2760	3.3203	3.2760	3.3203	3.2760	3.3203
C2	2.5789		2.5075	2.5075	2.5075	1.5289	1.5289	1.5289	3.6877	1.1088	3.2760	3.3203	3.2760	3.3203	3.2760	3.3203	2.1651	2.1964	2.1651	2.1964	2.1651	2.1964
C3	1.5289	2.5075		2.4881	2.4881	1.5461	2.8271	3.0061	2.1744	3.4749	1.1102	1.1473	3.4545	2.7775	2.7460	3.4900	2.1244	2.3318	3.8649	3.2365	3.4678	4.0432
C4	1.5289	2.5075	2.4881		2.4881	2.8271	3.0061	1.5461	2.1744	3.4749	2.7460	3.4900	1.1102	1.1473	3.4545	2.7775	3.8649	3.2365	3.4678	4.0432	2.1244	2.3318
C5	1.5289	2.5075	2.4881	2.4881		3.0061	1.5461	2.8271	2.1744	3.4749	3.4545	2.7775	2.7460	3.4900	1.1102	1.1473	3.4678	4.0432	2.1244	2.3318	3.8649	3.2365
C6	2.5075	1.5289	1.5461	2.8271	3.0061		2.4881	2.4881	3.4749	2.1744	2.1244	2.3318	3.8649	3.2365	3.4678	4.0432	1.1102	1.1473	3.4545	2.7775	2.7460	3.4900
C7	2.5075	1.5289	2.8271	3.0061	1.5461	2.4881		2.4881	3.4749	2.1744	3.8649	3.2365	3.4678	4.0432	2.1244	2.3318	2.7460	3.4900	1.1102	1.1473	3.4545	2.7775
C8	2.5075	1.5289	3.0061	1.5461	2.8271	2.4881	2.4881		3.4749	2.1744	3.4678	4.0432	2.1244	2.3318	3.8649	3.2365	3.4545	2.7775	2.7460	3.4900	1.1102	1.1473
H9	1.1088	3.6877	2.1744	2.1744	2.1744	3.4749	3.4749	3.4749		4.7964	2.4855	2.4994	2.4855	2.4994	2.4855	2.4994	4.1737	4.2166	4.1737	4.2166	4.1737	4.2166
H10	3.6877	1.1088	3.4749	3.4749	3.4749	2.1744	2.1744	2.1744	4.7964		4.1737	4.2166	4.1737	4.2166	4.1737	4.2166	2.4855	2.4994	2.4855	2.4994	2.4855	2.4994
H11	2.1651	3.2760	1.1102	2.7460	3.4545	2.1244	3.8649	3.4678	2.4855	4.1737		1.7807	3.7445	2.5537	3.7445	4.3337	2.7677	2.3958	4.8594	4.3145	3.6398	4.5853
H12	2.1964	3.3203	1.1473	3.4900	2.7775	2.3318	3.2365	4.0432	2.4994	4.2166	1.7807		4.3337	3.8012	2.5537	3.8012	2.3958	3.1813	4.3145	3.3303	4.5853	5.0031
H13	2.1651	3.2760	3.4545	1.1102	2.7460	3.8649	3.4678	2.1244	2.4855	4.1737	3.7445	4.3337		1.7807	3.7445	2.5537	4.8594	4.3145	3.6398	4.5853	2.7677	2.3958
H14	2.1964	3.3203	2.7775	1.1473	3.4900	3.2365	4.0432	2.3318	2.4994	4.2166	2.5537	3.8012	1.7807		4.3337	3.8012	4.3145	3.3303	4.5853	5.0031	2.3958	3.1813
H15	2.1651	3.2760	2.7460	3.4545	1.1102	3.4678	2.1244	3.8649	2.4855	4.1737	3.7445	2.5537	3.7445	4.3337		1.7807	3.6398	4.5853	2.7677	2.3958	4.8594	4.3145
H16	2.1964	3.3203	3.4900	2.7775	1.1473	4.0432	2.3318	3.2365	2.4994	4.2166	4.3337	3.8012	2.5537	3.8012	1.7807		4.5853	5.0031	2.3958	3.1813	4.3145	3.3303
H17	3.2760	2.1651	2.1244	3.8649	3.4678	1.1102	2.7460	3.4545	4.1737	2.4855	2.7677	2.3958	4.8594	4.3145	3.6398	4.5853		1.7807	3.7445	2.5537	3.7445	4.3337
H18	3.3203	2.1964	2.3318	3.2365	4.0432	1.1473	3.4900	2.7775	4.2166	2.4994	2.3958	3.1813	4.3145	3.3303	4.5853	5.0031	1.7807		4.3337	3.8012	2.5537	3.8012
H19	3.2760	2.1651	3.8649	3.4678	2.1244	3.4545	1.1102	2.7460	4.1737	2.4855	4.8594	4.3145	3.6398	4.5853	2.7677	2.3958	3.7445	4.3337		1.7807	3.7445	2.5537
H20	3.3203	2.1964	3.2365	4.0432	2.3318	2.7775	1.1473	3.4900	4.2166	2.4994	4.3145	3.3303	4.5853	5.0031	2.3958	3.1813	2.5537	3.8012	1.7807		4.3337	3.8012
H21	3.2760	2.1651	3.4678	2.1244	3.8649	2.7460	3.4545	1.1102	4.1737	2.4855	3.6398	4.5853	2.7677	2.3958	4.8594	4.3145	3.7445	2.5537	3.7445	4.3337		1.7807
H22	3.3203	2.1964	4.0432	2.3318	3.2365	3.4900	2.7775	1.1473	4.2166	2.4994	4.5853	5.0031	2.3958	3.1813	4.3145	3.3303	4.3337	3.8012	2.5537	3.8012	1.7807

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	109.263	C1	C3	H11	109.216
C1	C3	H12	109.482	C1	C4	C8	109.263
C1	C4	H13	109.216	C1	C4	H14	109.482
C1	C5	C7	109.263	C1	C5	H15	109.216
C1	C5	H17	69.974	C2	C6	C3	109.263
C2	C6	H17	109.216	C2	C6	H18	109.482
C2	C7	C5	109.263	C2	C7	H19	109.216
C2	C7	H20	109.482	C2	C8	C4	109.263
C2	C8	H21	109.216	C2	C8	H22	109.482
C3	C1	C4	108.911	C3	C1	C5	108.911
C3	C1	H9	110.026	C3	C6	H17	105.026
C3	C6	H18	119.197	C4	C1	C5	108.911
C4	C1	H9	110.026	C4	C8	H21	105.026
C4	C8	H22	119.197	C5	C1	H9	110.026
C5	C7	H19	105.026	C5	C7	H20	119.197
C6	C2	C7	108.911	C6	C2	C8	108.911
C6	C2	H10	110.026	C6	C3	H11	105.026
C6	C3	H12	119.197	C7	C2	C8	108.911
C7	C2	H10	110.026	C7	C5	H15	105.026
C7	C5	H16	119.197	C8	C2	H10	110.026
C8	C4	H13	105.026	C8	C4	H14	119.197
H11	C3	H12	104.132	H13	C4	H14	104.132
H15	C5	H16	104.132	H17	C6	H18	104.132
H19	C7	H20	104.132	H21	C8	H22	104.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	C	-0.324
4	C	-0.324
5	C	-0.324
6	C	-0.324
7	C	-0.324
8	C	-0.324
9	H	0.152
10	H	0.152
11	H	0.162
12	H	0.161
13	H	0.162
14	H	0.161
15	H	0.162
16	H	0.161
17	H	0.162
18	H	0.161
19	H	0.162
20	H	0.161
21	H	0.162
22	H	0.161

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	-50.848	0.000	0.000
y	0.000	-50.848	0.000
z	0.000	0.000	-51.022

Traceless
	x	y	z
x	0.087	0.000	0.000
y	0.000	0.087	0.000
z	0.000	0.000	-0.174

Polar
3z²-r²	-0.349
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	11.333	0.000	-0.000
y	0.000	11.333	0.000
z	-0.000	0.000	11.321

<r²> (average value of r²) Å²

<r²>	231.863
(<r²>)^1/2	15.227

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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