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 HF/6-31+G**

	hartrees
Energy at 0K	-311.126399
Energy at 298.15K	-311.144167
HF Energy	-311.126399
Nuclear repulsion energy	413.334711

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2905	0.00
2	A₁	3194	2888	0.00
3	A₁	3179	2875	0.00
4	A₁	1655	1497	0.00
5	A₁	1498	1354	0.00
6	A₁	1370	1238	0.00
7	A₁	1101	996	0.00
8	A₁	1006	910	0.00
9	A₁	838	758	0.00
10	A₁	679	614	0.00
11	A₁	42	38	0.00
12	A₂	3219	2911	7.69
13	A₂	3198	2892	258.72
14	A₂	3168	2864	26.28
15	A₂	1624	1469	1.86
16	A₂	1505	1361	0.43
17	A₂	1224	1107	0.01
18	A₂	1073	970	1.90
19	A₂	853	772	0.22
20	A₂	847	766	0.38
21	E	3229	2919	151.07
21	E	3229	2919	151.07
22	E	3201	2894	12.73
22	E	3201	2894	12.73
23	E	3187	2881	103.47
23	E	3187	2881	103.47
24	E	3170	2866	1.57
24	E	3170	2866	1.57
25	E	1633	1477	7.21
25	E	1633	1477	7.21
26	E	1608	1454	0.03
26	E	1608	1454	0.03
27	E	1508	1364	0.00
27	E	1508	1364	0.00
28	E	1483	1341	0.02
28	E	1483	1341	0.02
29	E	1459	1319	0.00
29	E	1459	1319	0.00
30	E	1424	1287	3.28
30	E	1424	1287	3.28
31	E	1370	1238	0.17
31	E	1370	1238	0.17
32	E	1258	1138	0.00
32	E	1258	1138	0.00
33	E	1213	1097	0.05
33	E	1213	1097	0.05
34	E	1151	1041	0.03
34	E	1151	1041	0.03
35	E	1034	935	0.01
35	E	1034	935	0.01
36	E	934	845	1.63
36	E	934	845	1.63
37	E	889	804	0.33
37	E	889	804	0.33
38	E	545	492	0.00
38	E	545	492	0.00
39	E	401	362	0.08
39	E	401	362	0.08
40	E	294	266	0.00
40	E	294	266	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48231.5 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 43611.0 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 HF/6-31+G**

A	B	C
0.08162	0.07867	0.07867

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

Geometric Data calculated at HF/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.045	1.445	0.775
C4	1.273	-0.683	0.775
C5	-1.229	-0.761	0.775
C6	0.045	1.445	-0.775
C7	-1.273	-0.683	-0.775
C8	1.229	-0.761	-0.775
H9	0.000	0.000	2.381
H10	0.000	0.000	-2.381
H11	0.772	2.018	1.206
H12	-0.965	1.921	1.105
H13	1.362	-1.677	1.206
H14	2.146	-0.125	1.105
H15	-2.133	-0.341	1.206
H16	-1.181	-1.796	1.105
H17	-0.772	2.018	-1.206
H18	0.965	1.921	-1.105
H19	-1.362	-1.677	-1.206
H20	-2.146	-0.125	-1.105
H21	2.133	-0.341	-1.206
H22	1.181	-1.796	-1.105

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		2.5880	1.5358	1.5358	1.5358	2.5235	2.5235	2.5235	1.0871	3.6751	2.1619	2.1575	2.1619	2.1575	2.1619	2.1575	3.3040	3.2211	3.3040	3.2211	3.3040	3.2211
C2	2.5880		2.5235	2.5235	2.5235	1.5358	1.5358	1.5358	3.6751	1.0871	3.3040	3.2211	3.3040	3.2211	3.3040	3.2211	2.1619	2.1575	2.1619	2.1575	2.1619	2.1575
C3	1.5358	2.5235		2.5033	2.5033	1.5519	2.9049	2.9811	2.1609	3.4710	1.0867	1.0871	3.4509	2.7149	2.7810	3.4496	2.1863	2.1862	3.9245	3.2265	3.4429	3.9416
C4	1.5358	2.5235	2.5033		2.5033	2.9049	2.9811	1.5519	2.1609	3.4710	2.7810	3.4496	1.0867	1.0871	3.4509	2.7149	3.9245	3.2265	3.4429	3.9416	2.1863	2.1862
C5	1.5358	2.5235	2.5033	2.5033		2.9811	1.5519	2.9049	2.1609	3.4710	3.4509	2.7149	2.7810	3.4496	1.0867	1.0871	3.4429	3.9416	2.1863	2.1862	3.9245	3.2265
C6	2.5235	1.5358	1.5519	2.9049	2.9811		2.5033	2.5033	3.4710	2.1609	2.1863	2.1862	3.9245	3.2265	3.4429	3.9416	1.0867	1.0871	3.4509	2.7149	2.7810	3.4496
C7	2.5235	1.5358	2.9049	2.9811	1.5519	2.5033		2.5033	3.4710	2.1609	3.9245	3.2265	3.4429	3.9416	2.1863	2.1862	2.7810	3.4496	1.0867	1.0871	3.4509	2.7149
C8	2.5235	1.5358	2.9811	1.5519	2.9049	2.5033	2.5033		3.4710	2.1609	3.4429	3.9416	2.1863	2.1862	3.9245	3.2265	3.4509	2.7149	2.7810	3.4496	1.0867	1.0871
H9	1.0871	3.6751	2.1609	2.1609	2.1609	3.4710	3.4710	3.4710		4.7623	2.4591	2.4994	2.4591	2.4994	2.4591	2.4994	4.1874	4.0956	4.1874	4.0956	4.1874	4.0956
H10	3.6751	1.0871	3.4710	3.4710	3.4710	2.1609	2.1609	2.1609	4.7623		4.1874	4.0956	4.1874	4.0956	4.1874	4.0956	2.4591	2.4994	2.4591	2.4994	2.4591	2.4994
H11	2.1619	3.3040	1.0867	2.7810	3.4509	2.1863	3.9245	3.4429	2.4591	4.1874		1.7418	3.7415	2.5473	3.7415	4.2853	2.8635	2.3213	4.9009	4.2945	3.6378	4.4778
H12	2.1575	3.2211	1.0871	3.4496	2.7149	2.1862	3.2265	3.9416	2.4994	4.0956	1.7418		4.2853	3.7226	2.5473	3.7226	2.3213	2.9339	4.2945	3.2350	4.4778	4.8271
H13	2.1619	3.3040	3.4509	1.0867	2.7810	3.9245	3.4429	2.1863	2.4591	4.1874	3.7415	4.2853		1.7418	3.7415	2.5473	4.9009	4.2945	3.6378	4.4778	2.8635	2.3213
H14	2.1575	3.2211	2.7149	1.0871	3.4496	3.2265	3.9416	2.1862	2.4994	4.0956	2.5473	3.7226	1.7418		4.2853	3.7226	4.2945	3.2350	4.4778	4.8271	2.3213	2.9339
H15	2.1619	3.3040	2.7810	3.4509	1.0867	3.4429	2.1863	3.9245	2.4591	4.1874	3.7415	2.5473	3.7415	4.2853		1.7418	3.6378	4.4778	2.8635	2.3213	4.9009	4.2945
H16	2.1575	3.2211	3.4496	2.7149	1.0871	3.9416	2.1862	3.2265	2.4994	4.0956	4.2853	3.7226	2.5473	3.7226	1.7418		4.4778	4.8271	2.3213	2.9339	4.2945	3.2350
H17	3.3040	2.1619	2.1863	3.9245	3.4429	1.0867	2.7810	3.4509	4.1874	2.4591	2.8635	2.3213	4.9009	4.2945	3.6378	4.4778		1.7418	3.7415	2.5473	3.7415	4.2853
H18	3.2211	2.1575	2.1862	3.2265	3.9416	1.0871	3.4496	2.7149	4.0956	2.4994	2.3213	2.9339	4.2945	3.2350	4.4778	4.8271	1.7418		4.2853	3.7226	2.5473	3.7226
H19	3.3040	2.1619	3.9245	3.4429	2.1863	3.4509	1.0867	2.7810	4.1874	2.4591	4.9009	4.2945	3.6378	4.4778	2.8635	2.3213	3.7415	4.2853		1.7418	3.7415	2.5473
H20	3.2211	2.1575	3.2265	3.9416	2.1862	2.7149	1.0871	3.4496	4.0956	2.4994	4.2945	3.2350	4.4778	4.8271	2.3213	2.9339	2.5473	3.7226	1.7418		4.2853	3.7226
H21	3.3040	2.1619	3.4429	2.1863	3.9245	2.7810	3.4509	1.0867	4.1874	2.4591	3.6378	4.4778	2.8635	2.3213	4.9009	4.2945	3.7415	2.5473	3.7415	4.2853		1.7418
H22	3.2211	2.1575	3.9416	2.1862	3.2265	3.4496	2.7149	1.0871	4.0956	2.4994	4.4778	4.8271	2.3213	2.9339	4.2945	3.2350	4.2853	3.7226	2.5473	3.7226	1.7418

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	109.629	C1	C3	H11	109.866
C1	C3	H12	109.494	C1	C4	C8	109.629
C1	C4	H13	109.866	C1	C4	H14	109.494
C1	C5	C7	109.629	C1	C5	H15	109.866
C1	C5	H17	71.842	C2	C6	C3	109.629
C2	C6	H17	109.866	C2	C6	H18	109.494
C2	C7	C5	109.629	C2	C7	H19	109.866
C2	C7	H20	109.494	C2	C8	C4	109.629
C2	C8	H21	109.866	C2	C8	H22	109.494
C3	C1	C4	109.175	C3	C1	C5	109.175
C3	C1	H9	109.766	C3	C6	H17	110.667
C3	C6	H18	110.636	C4	C1	C5	109.175
C4	C1	H9	109.766	C4	C8	H21	110.667
C4	C8	H22	110.636	C5	C1	H9	109.766
C5	C7	H19	110.667	C5	C7	H20	110.636
C6	C2	C7	109.175	C6	C2	C8	109.175
C6	C2	H10	109.766	C6	C3	H11	110.667
C6	C3	H12	110.636	C7	C2	C8	109.175
C7	C2	H10	109.766	C7	C5	H15	110.667
C7	C5	H16	110.636	C8	C2	H10	109.766
C8	C4	H13	110.667	C8	C4	H14	110.636
H11	C3	H12	106.498	H13	C4	H14	106.498
H15	C5	H16	106.498	H17	C6	H18	106.498
H19	C7	H20	106.498	H21	C8	H22	106.498

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.160
2	C	0.160
3	C	-0.337
4	C	-0.337
5	C	-0.337
6	C	-0.337
7	C	-0.337
8	C	-0.337
9	H	0.117
10	H	0.117
11	H	0.123
12	H	0.121
13	H	0.123
14	H	0.121
15	H	0.123
16	H	0.121
17	H	0.123
18	H	0.121
19	H	0.123
20	H	0.121
21	H	0.123
22	H	0.121

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	-52.486	0.000	0.000
y	0.000	-52.486	0.000
z	0.000	0.000	-52.702

Traceless
	x	y	z
x	0.108	0.000	0.000
y	0.000	0.108	0.000
z	0.000	0.000	-0.216

Polar
3z²-r²	-0.432
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	11.706	0.000	0.000
y	0.000	11.706	0.000
z	0.000	0.000	11.838

<r²> (average value of r²) Å²

<r²>	232.831
(<r²>)^1/2	15.259

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-311.126399
Energy at 298.15K	-311.144162
HF Energy	-311.126399
Nuclear repulsion energy	413.335068

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2905	0.00
2	A₁	3195	2889	0.00
3	A₁	3179	2875	0.00
4	A₁	1655	1497	0.00
5	A₁	1498	1354	0.00
6	A₁	1370	1238	0.00
7	A₁	1101	996	0.00
8	A₁	1006	909	0.00
9	A₁	838	758	0.00
10	A₁	679	614	0.00
11	A₁	40	36	0.00
12	A₂	3219	2911	6.13
13	A₂	3198	2891	262.07
14	A₂	3168	2864	24.50
15	A₂	1624	1468	1.85
16	A₂	1505	1361	0.44
17	A₂	1224	1107	0.01
18	A₂	1073	970	1.90
19	A₂	853	771	0.22
20	A₂	847	766	0.37
21	E	3229	2920	151.44
21	E	3229	2920	151.44
22	E	3201	2894	10.08
22	E	3201	2894	10.08
23	E	3187	2882	106.07
23	E	3187	2882	106.07
24	E	3170	2867	1.26
24	E	3170	2867	1.26
25	E	1633	1477	7.22
25	E	1633	1477	7.22
26	E	1608	1454	0.03
26	E	1608	1454	0.03
27	E	1508	1364	0.00
27	E	1508	1364	0.00
28	E	1483	1341	0.02
28	E	1483	1341	0.02
29	E	1459	1319	0.00
29	E	1459	1319	0.00
30	E	1424	1287	3.29
30	E	1424	1287	3.29
31	E	1370	1238	0.17
31	E	1370	1238	0.17
32	E	1258	1138	0.00
32	E	1258	1138	0.00
33	E	1213	1097	0.05
33	E	1213	1097	0.05
34	E	1151	1041	0.03
34	E	1151	1041	0.03
35	E	1034	935	0.01
35	E	1034	935	0.01
36	E	934	844	1.63
36	E	934	844	1.63
37	E	889	804	0.33
37	E	889	804	0.33
38	E	545	492	0.00
38	E	545	492	0.00
39	E	401	362	0.08
39	E	401	362	0.08
40	E	294	266	0.00
40	E	294	266	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48231.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 43610.7 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 HF/6-31+G**

A	B	C
0.08163	0.07867	0.07867

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

Geometric Data calculated at HF/6-31+G**

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	-0.107	1.434	0.766
C4	1.295	-0.625	0.766
C5	-1.188	-0.809	0.766
C6	0.107	1.434	-0.766
C7	-1.295	-0.625	-0.766
C8	1.188	-0.809	-0.766
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.732	2.033	1.169
H12	-1.042	1.933	1.204
H13	1.395	-1.650	1.169
H14	2.195	-0.064	1.204
H15	-2.127	-0.383	1.169
H16	-1.153	-1.868	1.204
H17	-0.732	2.033	-1.169
H18	1.042	1.933	-1.204
H19	-1.395	-1.650	-1.169
H20	-2.195	-0.064	-1.204
H21	2.127	-0.383	-1.169
H22	1.153	-1.868	-1.204

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		2.5791	1.5299	1.5299	1.5299	2.5085	2.5085	2.5085	1.1053	3.6844	2.1640	2.1971	2.1640	2.1971	2.1640	2.1971	3.2729	3.3222	3.2729	3.3222	3.2729	3.3222
C2	2.5791		2.5085	2.5085	2.5085	1.5299	1.5299	1.5299	3.6844	1.1053	3.2729	3.3222	3.2729	3.3222	3.2729	3.3222	2.1640	2.1971	2.1640	2.1971	2.1640	2.1971
C3	1.5299	2.5085		2.4900	2.4900	1.5470	2.8277	3.0091	2.1725	3.4726	1.1065	1.1468	3.4535	2.7802	2.7461	3.4914	2.1198	2.3343	3.8618	3.2378	3.4683	4.0461
C4	1.5299	2.5085	2.4900		2.4900	2.8277	3.0091	1.5470	2.1725	3.4726	2.7461	3.4914	1.1065	1.1468	3.4535	2.7802	3.8618	3.2378	3.4683	4.0461	2.1198	2.3343
C5	1.5299	2.5085	2.4900	2.4900		3.0091	1.5470	2.8277	2.1725	3.4726	3.4535	2.7802	2.7461	3.4914	1.1065	1.1468	3.4683	4.0461	2.1198	2.3343	3.8618	3.2378
C6	2.5085	1.5299	1.5470	2.8277	3.0091		2.4900	2.4900	3.4726	2.1725	2.1198	2.3343	3.8618	3.2378	3.4683	4.0461	1.1065	1.1468	3.4535	2.7802	2.7461	3.4914
C7	2.5085	1.5299	2.8277	3.0091	1.5470	2.4900		2.4900	3.4726	2.1725	3.8618	3.2378	3.4683	4.0461	2.1198	2.3343	2.7461	3.4914	1.1065	1.1468	3.4535	2.7802
C8	2.5085	1.5299	3.0091	1.5470	2.8277	2.4900	2.4900		3.4726	2.1725	3.4683	4.0461	2.1198	2.3343	3.8618	3.2378	3.4535	2.7802	2.7461	3.4914	1.1065	1.1468
H9	1.1053	3.6844	2.1725	2.1725	2.1725	3.4726	3.4726	3.4726		4.7898	2.4844	2.4977	2.4844	2.4977	2.4844	2.4977	4.1675	4.2156	4.1675	4.2156	4.1675	4.2156
H10	3.6844	1.1053	3.4726	3.4726	3.4726	2.1725	2.1725	2.1725	4.7898		4.1675	4.2156	4.1675	4.2156	4.1675	4.2156	2.4844	2.4977	2.4844	2.4977	2.4844	2.4977
H11	2.1640	3.2729	1.1065	2.7461	3.4535	2.1198	3.8618	3.4683	2.4844	4.1675		1.7769	3.7424	2.5569	3.7424	4.3329	2.7579	2.3949	4.8530	4.3116	3.6392	4.5856
H12	2.1971	3.3222	1.1468	3.4914	2.7802	2.3343	3.2378	4.0461	2.4977	4.2156	1.7769		4.3329	3.8026	2.5569	3.8026	2.3949	3.1842	4.3116	3.3335	4.5856	5.0061
H13	2.1640	3.2729	3.4535	1.1065	2.7461	3.8618	3.4683	2.1198	2.4844	4.1675	3.7424	4.3329		1.7769	3.7424	2.5569	4.8530	4.3116	3.6392	4.5856	2.7579	2.3949
H14	2.1971	3.3222	2.7802	1.1468	3.4914	3.2378	4.0461	2.3343	2.4977	4.2156	2.5569	3.8026	1.7769		4.3329	3.8026	4.3116	3.3335	4.5856	5.0061	2.3949	3.1842
H15	2.1640	3.2729	2.7461	3.4535	1.1065	3.4683	2.1198	3.8618	2.4844	4.1675	3.7424	2.5569	3.7424	4.3329		1.7769	3.6392	4.5856	2.7579	2.3949	4.8530	4.3116
H16	2.1971	3.3222	3.4914	2.7802	1.1468	4.0461	2.3343	3.2378	2.4977	4.2156	4.3329	3.8026	2.5569	3.8026	1.7769		4.5856	5.0061	2.3949	3.1842	4.3116	3.3335
H17	3.2729	2.1640	2.1198	3.8618	3.4683	1.1065	2.7461	3.4535	4.1675	2.4844	2.7579	2.3949	4.8530	4.3116	3.6392	4.5856		1.7769	3.7424	2.5569	3.7424	4.3329
H18	3.3222	2.1971	2.3343	3.2378	4.0461	1.1468	3.4914	2.7802	4.2156	2.4977	2.3949	3.1842	4.3116	3.3335	4.5856	5.0061	1.7769		4.3329	3.8026	2.5569	3.8026
H19	3.2729	2.1640	3.8618	3.4683	2.1198	3.4535	1.1065	2.7461	4.1675	2.4844	4.8530	4.3116	3.6392	4.5856	2.7579	2.3949	3.7424	4.3329		1.7769	3.7424	2.5569
H20	3.3222	2.1971	3.2378	4.0461	2.3343	2.7802	1.1468	3.4914	4.2156	2.4977	4.3116	3.3335	4.5856	5.0061	2.3949	3.1842	2.5569	3.8026	1.7769		4.3329	3.8026
H21	3.2729	2.1640	3.4683	2.1198	3.8618	2.7461	3.4535	1.1065	4.1675	2.4844	3.6392	4.5856	2.7579	2.3949	4.8530	4.3116	3.7424	2.5569	3.7424	4.3329		1.7769
H22	3.3222	2.1971	4.0461	2.3343	3.2378	3.4914	2.7802	1.1468	4.2156	2.4977	4.5856	5.0061	2.3949	3.1842	4.3116	3.3335	4.3329	3.8026	2.5569	3.8026	1.7769

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	109.224	C1	C3	H11	109.284
C1	C3	H12	109.502	C1	C4	C8	109.224
C1	C4	H13	109.284	C1	C4	H14	109.502
C1	C5	C7	109.224	C1	C5	H15	109.284
C1	C5	H17	69.835	C2	C6	C3	109.224
C2	C6	H17	109.284	C2	C6	H18	109.502
C2	C7	C5	109.224	C2	C7	H19	109.284
C2	C7	H20	109.502	C2	C8	C4	109.224
C2	C8	H21	109.284	C2	C8	H22	109.502
C3	C1	C4	108.931	C3	C1	C5	108.931
C3	C1	H9	110.007	C3	C6	H17	104.829
C3	C6	H18	119.373	C4	C1	C5	108.931
C4	C1	H9	110.007	C4	C8	H21	104.829
C4	C8	H22	119.373	C5	C1	H9	110.007
C5	C7	H19	104.829	C5	C7	H20	119.373
C6	C2	C7	108.931	C6	C2	C8	108.931
C6	C2	H10	110.007	C6	C3	H11	104.829
C6	C3	H12	119.373	C7	C2	C8	108.931
C7	C2	H10	110.007	C7	C5	H15	104.829
C7	C5	H16	119.373	C8	C2	H10	110.007
C8	C4	H13	104.829	C8	C4	H14	119.373
H11	C3	H12	104.092	H13	C4	H14	104.092
H15	C5	H16	104.092	H17	C6	H18	104.092
H19	C7	H20	104.092	H21	C8	H22	104.092

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.160
2	C	0.160
3	C	-0.337
4	C	-0.337
5	C	-0.337
6	C	-0.337
7	C	-0.337
8	C	-0.337
9	H	0.117
10	H	0.117
11	H	0.123
12	H	0.121
13	H	0.123
14	H	0.121
15	H	0.123
16	H	0.121
17	H	0.123
18	H	0.121
19	H	0.123
20	H	0.121
21	H	0.123
22	H	0.121

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	-52.488	0.000	0.000
y	0.000	-52.488	0.000
z	0.000	0.000	-52.696

Traceless
	x	y	z
x	0.104	0.000	0.000
y	0.000	0.104	0.000
z	0.000	0.000	-0.208

Polar
3z²-r²	-0.415
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	11.705	0.000	0.000
y	0.000	11.705	0.000
z	0.000	0.000	11.839

<r²> (average value of r²) Å²

<r²>	232.831
(<r²>)^1/2	15.259

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

using model chemistry: HF/6-31+G**

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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