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 MP2=FULL/6-31G

	hartrees
Energy at 0K	-311.711566
Energy at 298.15K	-311.729009
HF Energy	-310.971199
Nuclear repulsion energy	409.040939

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2929	0.00
2	A₁	3069	2916	0.00
3	A₁	3045	2893	0.00
4	A₁	1588	1509	0.00
5	A₁	1394	1324	0.00
6	A₁	1302	1237	0.00
7	A₁	1054	1002	0.00
8	A₁	962	914	0.00
9	A₁	804	764	0.00
10	A₁	648	616	0.00
11	A₁	103	98	0.00
12	A₂	3099	2945	12.32
13	A₂	3063	2911	149.01
14	A₂	3035	2883	27.77
15	A₂	1565	1487	1.88
16	A₂	1420	1349	0.18
17	A₂	1167	1109	0.03
18	A₂	1020	969	0.94
19	A₂	812	771	0.06
20	A₂	794	755	0.71
21	E	3107	2952	89.34
21	E	3107	2952	89.34
22	E	3083	2929	13.08
22	E	3083	2929	13.08
23	E	3049	2897	72.60
23	E	3049	2897	72.60
24	E	3038	2887	3.93
24	E	3038	2887	3.93
25	E	1568	1490	7.64
25	E	1568	1490	7.64
26	E	1556	1479	0.02
26	E	1556	1479	0.02
27	E	1435	1364	0.00
27	E	1435	1364	0.00
28	E	1400	1331	0.00
28	E	1400	1331	0.00
29	E	1372	1303	0.14
29	E	1372	1303	0.14
30	E	1325	1259	2.04
30	E	1325	1259	2.04
31	E	1295	1230	0.96
31	E	1295	1230	0.96
32	E	1204	1144	0.12
32	E	1204	1144	0.12
33	E	1152	1095	0.33
33	E	1152	1095	0.33
34	E	1081	1027	0.00
34	E	1081	1027	0.00
35	E	989	940	0.05
35	E	989	940	0.05
36	E	890	846	1.64
36	E	890	846	1.64
37	E	852	810	0.49
37	E	852	810	0.49
38	E	500	475	0.05
38	E	500	475	0.05
39	E	380	361	0.03
39	E	380	361	0.03
40	E	263	250	0.01
40	E	263	250	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46053.8 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 43755.7 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 MP2=FULL/6-31G

A	B	C
0.07982	0.07731	0.07731

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.308
C2	0.000	0.000	-1.308
C3	-0.108	1.458	0.777
C4	1.316	-0.635	0.777
C5	-1.208	-0.822	0.777
C6	0.108	1.458	-0.777
C7	-1.316	-0.635	-0.777
C8	1.208	-0.822	-0.777
H9	0.000	0.000	2.409
H10	0.000	0.000	-2.409
H11	0.637	2.098	1.275
H12	-1.101	1.863	1.031
H13	1.499	-1.600	1.275
H14	2.164	0.022	1.031
H15	-2.135	-0.498	1.275
H16	-1.063	-1.885	1.031
H17	-0.637	2.098	-1.275
H18	1.101	1.863	-1.031
H19	-1.499	-1.600	-1.275
H20	-2.164	0.022	-1.031
H21	2.135	-0.498	-1.275
H22	1.063	-1.885	-1.031

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		2.6152	1.5549	1.5549	1.5549	2.5458	2.5458	2.5458	1.1015	3.7167	2.1927	2.1818	2.1927	2.1818	2.1927	2.1818	3.3878	3.1867	3.3878	3.1867	3.3878	3.1867
C2	2.6152		2.5458	2.5458	2.5458	1.5549	1.5549	1.5549	3.7167	1.1015	3.3878	3.1867	3.3878	3.1867	3.3878	3.1867	2.1927	2.1818	2.1927	2.1818	2.1927	2.1818
C3	1.5549	2.5458		2.5315	2.5315	1.5687	2.8729	3.0569	2.1910	3.5052	1.1014	1.1023	3.4900	2.6999	2.8601	3.4857	2.2136	2.2126	3.9363	3.0918	3.6146	3.9768
C4	1.5549	2.5458	2.5315		2.5315	2.8729	3.0569	1.5687	2.1910	3.5052	2.8601	3.4857	1.1014	1.1023	3.4900	2.6999	3.9363	3.0918	3.6146	3.9768	2.2136	2.2126
C5	1.5549	2.5458	2.5315	2.5315		3.0569	1.5687	2.8729	2.1910	3.5052	3.4900	2.6999	2.8601	3.4857	1.1014	1.1023	3.6146	3.9768	2.2136	2.2126	3.9363	3.0918
C6	2.5458	1.5549	1.5687	2.8729	3.0569		2.5315	2.5315	3.5052	2.1910	2.2136	2.2126	3.9363	3.0918	3.6146	3.9768	1.1014	1.1023	3.4900	2.6999	2.8601	3.4857
C7	2.5458	1.5549	2.8729	3.0569	1.5687	2.5315		2.5315	3.5052	2.1910	3.9363	3.0918	3.6146	3.9768	2.2136	2.2126	2.8601	3.4857	1.1014	1.1023	3.4900	2.6999
C8	2.5458	1.5549	3.0569	1.5687	2.8729	2.5315	2.5315		3.5052	2.1910	3.6146	3.9768	2.2136	2.2126	3.9363	3.0918	3.4900	2.6999	2.8601	3.4857	1.1014	1.1023
H9	1.1015	3.7167	2.1910	2.1910	2.1910	3.5052	3.5052	3.5052		4.8183	2.4684	2.5656	2.4684	2.5656	2.4684	2.5656	4.2872	4.0646	4.2872	4.0646	4.2872	4.0646
H10	3.7167	1.1015	3.5052	3.5052	3.5052	2.1910	2.1910	2.1910	4.8183		4.2872	4.0646	4.2872	4.0646	4.2872	4.0646	2.4684	2.5656	2.4684	2.5656	2.4684	2.5656
H11	2.1927	3.3878	1.1014	2.8601	3.4900	2.2136	3.9363	3.6146	2.4684	4.2872		1.7701	3.7975	2.5892	3.7975	4.3375	2.8504	2.3643	4.9740	4.1804	3.9352	4.6223
H12	2.1818	3.1867	1.1023	3.4857	2.6999	2.2126	3.0918	3.9768	2.5656	4.0646	1.7701		4.3375	3.7486	2.5892	3.7486	2.3643	3.0170	4.1804	2.9627	4.6223	4.7947
H13	2.1927	3.3878	3.4900	1.1014	2.8601	3.9363	3.6146	2.2136	2.4684	4.2872	3.7975	4.3375		1.7701	3.7975	2.5892	4.9740	4.1804	3.9352	4.6223	2.8504	2.3643
H14	2.1818	3.1867	2.6999	1.1023	3.4857	3.0918	3.9768	2.2126	2.5656	4.0646	2.5892	3.7486	1.7701		4.3375	3.7486	4.1804	2.9627	4.6223	4.7947	2.3643	3.0170
H15	2.1927	3.3878	2.8601	3.4900	1.1014	3.6146	2.2136	3.9363	2.4684	4.2872	3.7975	2.5892	3.7975	4.3375		1.7701	3.9352	4.6223	2.8504	2.3643	4.9740	4.1804
H16	2.1818	3.1867	3.4857	2.6999	1.1023	3.9768	2.2126	3.0918	2.5656	4.0646	4.3375	3.7486	2.5892	3.7486	1.7701		4.6223	4.7947	2.3643	3.0170	4.1804	2.9627
H17	3.3878	2.1927	2.2136	3.9363	3.6146	1.1014	2.8601	3.4900	4.2872	2.4684	2.8504	2.3643	4.9740	4.1804	3.9352	4.6223		1.7701	3.7975	2.5892	3.7975	4.3375
H18	3.1867	2.1818	2.2126	3.0918	3.9768	1.1023	3.4857	2.6999	4.0646	2.5656	2.3643	3.0170	4.1804	2.9627	4.6223	4.7947	1.7701		4.3375	3.7486	2.5892	3.7486
H19	3.3878	2.1927	3.9363	3.6146	2.2136	3.4900	1.1014	2.8601	4.2872	2.4684	4.9740	4.1804	3.9352	4.6223	2.8504	2.3643	3.7975	4.3375		1.7701	3.7975	2.5892
H20	3.1867	2.1818	3.0918	3.9768	2.2126	2.6999	1.1023	3.4857	4.0646	2.5656	4.1804	2.9627	4.6223	4.7947	2.3643	3.0170	2.5892	3.7486	1.7701		4.3375	3.7486
H21	3.3878	2.1927	3.6146	2.2136	3.9363	2.8601	3.4900	1.1014	4.2872	2.4684	3.9352	4.6223	2.8504	2.3643	4.9740	4.1804	3.7975	2.5892	3.7975	4.3375		1.7701
H22	3.1867	2.1818	3.9768	2.2126	3.0918	3.4857	2.6999	1.1023	4.0646	2.5656	4.6223	4.7947	2.3643	3.0170	4.1804	2.9627	4.3375	3.7486	2.5892	3.7486	1.7701

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	109.177	C1	C3	H11	110.102
C1	C3	H12	109.202	C1	C4	C8	109.177
C1	C4	H13	110.102	C1	C4	H14	109.202
C1	C5	C7	109.177	C1	C5	H15	110.102
C1	C5	H17	69.121	C2	C6	C3	109.177
C2	C6	H17	110.102	C2	C6	H18	109.202
C2	C7	C5	109.177	C2	C7	H19	110.102
C2	C7	H20	109.202	C2	C8	C4	109.177
C2	C8	H21	110.102	C2	C8	H22	109.202
C3	C1	C4	108.981	C3	C1	C5	108.981
C3	C1	H9	109.957	C3	C6	H17	110.786
C3	C6	H18	110.657	C4	C1	C5	108.981
C4	C1	H9	109.957	C4	C8	H21	110.786
C4	C8	H22	110.657	C5	C1	H9	109.957
C5	C7	H19	110.786	C5	C7	H20	110.657
C6	C2	C7	108.981	C6	C2	C8	108.981
C6	C2	H10	109.957	C6	C3	H11	110.786
C6	C3	H12	110.657	C7	C2	C8	108.981
C7	C2	H10	109.957	C7	C5	H15	110.786
C7	C5	H16	110.657	C8	C2	H10	109.957
C8	C4	H13	110.786	C8	C4	H14	110.657
H11	C3	H12	106.886	H13	C4	H14	106.886
H15	C5	H16	106.886	H17	C6	H18	106.886
H19	C7	H20	106.886	H21	C8	H22	106.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-311.711566
Energy at 298.15K	-311.729009
HF Energy	-310.971204
Nuclear repulsion energy	409.045638

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2929	0.00
2	A₁	3069	2916	0.00
3	A₁	3045	2893	0.00
4	A₁	1588	1509	0.00
5	A₁	1394	1324	0.00
6	A₁	1302	1237	0.00
7	A₁	1055	1002	0.00
8	A₁	962	914	0.00
9	A₁	804	764	0.00
10	A₁	648	616	0.00
11	A₁	103	98	0.00
12	A₂	3099	2945	12.43
13	A₂	3064	2911	148.06
14	A₂	3035	2883	28.62
15	A₂	1565	1487	1.88
16	A₂	1420	1349	0.18
17	A₂	1167	1109	0.03
18	A₂	1020	969	0.94
19	A₂	812	771	0.06
20	A₂	794	755	0.71
21	E	3107	2952	89.36
21	E	3107	2952	89.36
22	E	3083	2929	13.09
22	E	3083	2929	13.09
23	E	3049	2897	72.59
23	E	3049	2897	72.59
24	E	3038	2887	3.93
24	E	3038	2887	3.93
25	E	1568	1490	7.65
25	E	1568	1490	7.65
26	E	1557	1479	0.02
26	E	1557	1479	0.02
27	E	1435	1364	0.00
27	E	1435	1364	0.00
28	E	1400	1331	0.00
28	E	1400	1331	0.00
29	E	1372	1303	0.14
29	E	1372	1303	0.14
30	E	1325	1259	2.05
30	E	1325	1259	2.05
31	E	1295	1230	0.96
31	E	1295	1230	0.96
32	E	1204	1144	0.12
32	E	1204	1144	0.12
33	E	1152	1095	0.33
33	E	1152	1095	0.33
34	E	1081	1027	0.00
34	E	1081	1027	0.00
35	E	989	940	0.05
35	E	989	940	0.05
36	E	891	846	1.64
36	E	891	846	1.64
37	E	852	810	0.49
37	E	852	810	0.49
38	E	500	475	0.05
38	E	500	475	0.05
39	E	380	361	0.03
39	E	380	361	0.03
40	E	263	250	0.01
40	E	263	250	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46054.3 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 43756.2 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 MP2=FULL/6-31G

A	B	C
0.07982	0.07731	0.07731

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

Geometric Data calculated at MP2=FULL/6-31G

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	-0.105	1.443	0.772
C4	1.302	-0.631	0.772
C5	-1.197	-0.812	0.772
C6	0.105	1.443	-0.772
C7	-1.302	-0.631	-0.772
C8	1.197	-0.812	-0.772
H9	0.000	0.000	2.411
H10	0.000	0.000	-2.411
H11	0.739	2.045	1.182
H12	-1.044	1.944	1.209
H13	1.402	-1.662	1.182
H14	2.206	-0.067	1.209
H15	-2.141	-0.383	1.182
H16	-1.161	-1.876	1.209
H17	-0.739	2.045	-1.182
H18	1.044	1.944	-1.209
H19	-1.402	-1.662	-1.182
H20	-2.206	-0.067	-1.209
H21	2.141	-0.383	-1.182
H22	1.161	-1.876	-1.209

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		2.5977	1.5400	1.5400	1.5400	2.5264	2.5264	2.5264	1.1119	3.7097	2.1779	2.2085	2.1779	2.2085	2.1779	2.2085	3.2990	3.3406	3.2990	3.3406	3.2990	3.3406
C2	2.5977		2.5264	2.5264	2.5264	1.5400	1.5400	1.5400	3.7097	1.1119	3.2990	3.3406	3.2990	3.3406	3.2990	3.3406	2.1779	2.2085	2.1779	2.2085	2.1779	2.2085
C3	1.5400	2.5264		2.5064	2.5064	1.5583	2.8496	3.0279	2.1862	3.4963	1.1144	1.1509	3.4762	2.7949	2.7656	3.5111	2.1406	2.3445	3.8917	3.2589	3.4923	4.0680
C4	1.5400	2.5264	2.5064		2.5064	2.8496	3.0279	1.5583	2.1862	3.4963	2.7656	3.5111	1.1144	1.1509	3.4762	2.7949	3.8917	3.2589	3.4923	4.0680	2.1406	2.3445
C5	1.5400	2.5264	2.5064	2.5064		3.0279	1.5583	2.8496	2.1862	3.4963	3.4762	2.7949	2.7656	3.5111	1.1144	1.1509	3.4923	4.0680	2.1406	2.3445	3.8917	3.2589
C6	2.5264	1.5400	1.5583	2.8496	3.0279		2.5064	2.5064	3.4963	2.1862	2.1406	2.3445	3.8917	3.2589	3.4923	4.0680	1.1144	1.1509	3.4762	2.7949	2.7656	3.5111
C7	2.5264	1.5400	2.8496	3.0279	1.5583	2.5064		2.5064	3.4963	2.1862	3.8917	3.2589	3.4923	4.0680	2.1406	2.3445	2.7656	3.5111	1.1144	1.1509	3.4762	2.7949
C8	2.5264	1.5400	3.0279	1.5583	2.8496	2.5064	2.5064		3.4963	2.1862	3.4923	4.0680	2.1406	2.3445	3.8917	3.2589	3.4762	2.7949	2.7656	3.5111	1.1144	1.1509
H9	1.1119	3.7097	2.1862	2.1862	2.1862	3.4963	3.4963	3.4963		4.8216	2.4979	2.5127	2.4979	2.5127	2.4979	2.5127	4.1996	4.2395	4.1996	4.2395	4.1996	4.2395
H10	3.7097	1.1119	3.4963	3.4963	3.4963	2.1862	2.1862	2.1862	4.8216		4.1996	4.2395	4.1996	4.2395	4.1996	4.2395	2.4979	2.5127	2.4979	2.5127	2.4979	2.5127
H11	2.1779	3.2990	1.1144	2.7656	3.4762	2.1406	3.8917	3.4923	2.4979	4.1996		1.7861	3.7667	2.5724	3.7667	4.3579	2.7874	2.4126	4.8906	4.3416	3.6676	4.6127
H12	2.2085	3.3406	1.1509	3.5111	2.7949	2.3445	3.2589	4.0680	2.5127	4.2395	1.7861		4.3579	3.8222	2.5724	3.8222	2.4126	3.1955	4.3416	3.3528	4.6127	5.0307
H13	2.1779	3.2990	3.4762	1.1144	2.7656	3.8917	3.4923	2.1406	2.4979	4.1996	3.7667	4.3579		1.7861	3.7667	2.5724	4.8906	4.3416	3.6676	4.6127	2.7874	2.4126
H14	2.2085	3.3406	2.7949	1.1509	3.5111	3.2589	4.0680	2.3445	2.5127	4.2395	2.5724	3.8222	1.7861		4.3579	3.8222	4.3416	3.3528	4.6127	5.0307	2.4126	3.1955
H15	2.1779	3.2990	2.7656	3.4762	1.1144	3.4923	2.1406	3.8917	2.4979	4.1996	3.7667	2.5724	3.7667	4.3579		1.7861	3.6676	4.6127	2.7874	2.4126	4.8906	4.3416
H16	2.2085	3.3406	3.5111	2.7949	1.1509	4.0680	2.3445	3.2589	2.5127	4.2395	4.3579	3.8222	2.5724	3.8222	1.7861		4.6127	5.0307	2.4126	3.1955	4.3416	3.3528
H17	3.2990	2.1779	2.1406	3.8917	3.4923	1.1144	2.7656	3.4762	4.1996	2.4979	2.7874	2.4126	4.8906	4.3416	3.6676	4.6127		1.7861	3.7667	2.5724	3.7667	4.3579
H18	3.3406	2.2085	2.3445	3.2589	4.0680	1.1509	3.5111	2.7949	4.2395	2.5127	2.4126	3.1955	4.3416	3.3528	4.6127	5.0307	1.7861		4.3579	3.8222	2.5724	3.8222
H19	3.2990	2.1779	3.8917	3.4923	2.1406	3.4762	1.1144	2.7656	4.1996	2.4979	4.8906	4.3416	3.6676	4.6127	2.7874	2.4126	3.7667	4.3579		1.7861	3.7667	2.5724
H20	3.3406	2.2085	3.2589	4.0680	2.3445	2.7949	1.1509	3.5111	4.2395	2.5127	4.3416	3.3528	4.6127	5.0307	2.4126	3.1955	2.5724	3.8222	1.7861		4.3579	3.8222
H21	3.2990	2.1779	3.4923	2.1406	3.8917	2.7656	3.4762	1.1144	4.1996	2.4979	3.6676	4.6127	2.7874	2.4126	4.8906	4.3416	3.7667	2.5724	3.7667	4.3579		1.7861
H22	3.3406	2.2085	4.0680	2.3445	3.2589	3.5111	2.7949	1.1509	4.2395	2.5127	4.6127	5.0307	2.4126	3.1955	4.3416	3.3528	4.3579	3.8222	2.5724	3.8222	1.7861

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	109.258	C1	C3	H11	109.213
C1	C3	H12	109.472	C1	C4	C8	109.258
C1	C4	H13	109.213	C1	C4	H14	109.472
C1	C5	C7	109.258	C1	C5	H15	109.213
C1	C5	H17	69.971	C2	C6	C3	109.258
C2	C6	H17	109.213	C2	C6	H18	109.472
C2	C7	C5	109.258	C2	C7	H19	109.213
C2	C7	H20	109.472	C2	C8	C4	109.258
C2	C8	H21	109.213	C2	C8	H22	109.472
C3	C1	C4	108.933	C3	C1	C5	108.933
C3	C1	H9	110.005	C3	C6	H17	105.225
C3	C6	H18	119.089	C4	C1	C5	108.933
C4	C1	H9	110.005	C4	C8	H21	105.225
C4	C8	H22	119.089	C5	C1	H9	110.005
C5	C7	H19	105.225	C5	C7	H20	119.089
C6	C2	C7	108.933	C6	C2	C8	108.933
C6	C2	H10	110.005	C6	C3	H11	105.225
C6	C3	H12	119.089	C7	C2	C8	108.933
C7	C2	H10	110.005	C7	C5	H15	105.225
C7	C5	H16	119.089	C8	C2	H10	110.005
C8	C4	H13	105.225	C8	C4	H14	119.089
H11	C3	H12	104.073	H13	C4	H14	104.073
H15	C5	H16	104.073	H17	C6	H18	104.073
H19	C7	H20	104.073	H21	C8	H22	104.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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