CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-313.128615
Energy at 298.15K	-313.146015
HF Energy	-312.643748
Nuclear repulsion energy	413.982505

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2941	0.00
2	A₁	3066	2931	0.00
3	A₁	3049	2915	0.00
4	A₁	1539	1471	0.00
5	A₁	1365	1305	0.00
6	A₁	1276	1220	0.00
7	A₁	1043	997	0.00
8	A₁	935	894	0.00
9	A₁	802	766	0.00
10	A₁	640	611	0.00
11	A₁	65	63	0.00
12	A₂	3091	2954	7.37
13	A₂	3064	2928	165.03
14	A₂	3039	2905	24.69
15	A₂	1513	1446	3.09
16	A₂	1385	1324	0.09
17	A₂	1146	1095	0.01
18	A₂	1004	960	1.30
19	A₂	811	775	0.61
20	A₂	793	758	0.22
21	E	3097	2960	94.65
21	E	3097	2960	94.44
22	E	3072	2936	13.69
22	E	3072	2936	13.63
23	E	3054	2919	74.78
23	E	3054	2919	74.64
24	E	3042	2908	2.59
24	E	3042	2908	2.58
25	E	1518	1451	8.40
25	E	1518	1451	8.39
26	E	1500	1434	0.02
26	E	1500	1434	0.02
27	E	1397	1336	0.01
27	E	1397	1336	0.01
28	E	1366	1305	0.01
28	E	1366	1305	0.01
29	E	1349	1289	0.05
29	E	1349	1289	0.05
30	E	1308	1251	2.82
30	E	1308	1251	2.82
31	E	1271	1215	0.26
31	E	1271	1215	0.26
32	E	1167	1116	0.04
32	E	1167	1116	0.04
33	E	1127	1078	0.08
33	E	1127	1078	0.08
34	E	1079	1032	0.03
34	E	1079	1032	0.03
35	E	978	935	0.01
35	E	978	935	0.01
36	E	885	846	1.54
36	E	885	846	1.53
37	E	836	799	0.61
37	E	836	799	0.61
38	E	507	485	0.01
38	E	507	485	0.01
39	E	376	360	0.04
39	E	376	360	0.04
40	E	277	265	0.00
40	E	277	265	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45558.5 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 43544.8 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=FULL/cc-pVTZ

A	B	C
0.08197	0.07902	0.07902

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

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	-0.065	1.440	0.772
C4	1.279	-0.664	0.772
C5	-1.215	-0.776	0.772
C6	0.065	1.440	-0.772
C7	-1.279	-0.664	-0.772
C8	1.215	-0.776	-0.772
H9	0.000	0.000	2.382
H10	0.000	0.000	-2.382
H11	0.729	2.034	1.224
H12	-1.008	1.893	1.079
H13	1.397	-1.648	1.224
H14	2.143	-0.074	1.079
H15	-2.126	-0.386	1.224
H16	-1.136	-1.819	1.079
H17	-0.729	2.034	-1.224
H18	1.008	1.893	-1.079
H19	-1.397	-1.648	-1.224
H20	-2.143	-0.074	-1.079
H21	2.126	-0.386	-1.224
H22	1.136	-1.819	-1.079

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		2.5832	1.5323	1.5323	1.5323	2.5173	2.5173	2.5173	1.0900	3.6732	2.1618	2.1551	2.1618	2.1551	2.1618	2.1551	3.3165	3.1964	3.3165	3.1964	3.3165	3.1964
C2	2.5832		2.5173	2.5173	2.5173	1.5323	1.5323	1.5323	3.6732	1.0900	3.3165	3.1964	3.3165	3.1964	3.3165	3.1964	2.1618	2.1551	2.1618	2.1551	2.1618	2.1551
C3	1.5323	2.5173		2.4969	2.4969	1.5496	2.8790	2.9887	2.1607	3.4676	1.0896	1.0902	3.4467	2.6945	2.7907	3.4444	2.1864	2.1863	3.9116	3.1684	3.4810	3.9356
C4	1.5323	2.5173	2.4969		2.4969	2.8790	2.9887	1.5496	2.1607	3.4676	2.7907	3.4444	1.0896	1.0902	3.4467	2.6945	3.9116	3.1684	3.4810	3.9356	2.1864	2.1863
C5	1.5323	2.5173	2.4969	2.4969		2.9887	1.5496	2.8790	2.1607	3.4676	3.4467	2.6945	2.7907	3.4444	1.0896	1.0902	3.4810	3.9356	2.1864	2.1863	3.9116	3.1684
C6	2.5173	1.5323	1.5496	2.8790	2.9887		2.4969	2.4969	3.4676	2.1607	2.1864	2.1863	3.9116	3.1684	3.4810	3.9356	1.0896	1.0902	3.4467	2.6945	2.7907	3.4444
C7	2.5173	1.5323	2.8790	2.9887	1.5496	2.4969		2.4969	3.4676	2.1607	3.9116	3.1684	3.4810	3.9356	2.1864	2.1863	2.7907	3.4444	1.0896	1.0902	3.4467	2.6945
C8	2.5173	1.5323	2.9887	1.5496	2.8790	2.4969	2.4969		3.4676	2.1607	3.4810	3.9356	2.1864	2.1863	3.9116	3.1684	3.4467	2.6945	2.7907	3.4444	1.0896	1.0902
H9	1.0900	3.6732	2.1607	2.1607	2.1607	3.4676	3.4676	3.4676		4.7632	2.4512	2.5093	2.4512	2.5093	2.4512	2.5093	4.2038	4.0709	4.2038	4.0709	4.2038	4.0709
H10	3.6732	1.0900	3.4676	3.4676	3.4676	2.1607	2.1607	2.1607	4.7632		4.2038	4.0709	4.2038	4.0709	4.2038	4.0709	2.4512	2.5093	2.4512	2.5093	2.4512	2.5093
H11	2.1618	3.3165	1.0896	2.7907	3.4467	2.1864	3.9116	3.4810	2.4512	4.2038		1.7486	3.7426	2.5425	3.7426	4.2832	2.8500	2.3240	4.9069	4.2424	3.7151	4.5073
H12	2.1551	3.1964	1.0902	3.4444	2.6945	2.1863	3.1684	3.9356	2.5093	4.0709	1.7486		4.2832	3.7144	2.5425	3.7144	2.3240	2.9522	4.2424	3.1325	4.5073	4.7988
H13	2.1618	3.3165	3.4467	1.0896	2.7907	3.9116	3.4810	2.1864	2.4512	4.2038	3.7426	4.2832		1.7486	3.7426	2.5425	4.9069	4.2424	3.7151	4.5073	2.8500	2.3240
H14	2.1551	3.1964	2.6945	1.0902	3.4444	3.1684	3.9356	2.1863	2.5093	4.0709	2.5425	3.7144	1.7486		4.2832	3.7144	4.2424	3.1325	4.5073	4.7988	2.3240	2.9522
H15	2.1618	3.3165	2.7907	3.4467	1.0896	3.4810	2.1864	3.9116	2.4512	4.2038	3.7426	2.5425	3.7426	4.2832		1.7486	3.7151	4.5073	2.8500	2.3240	4.9069	4.2424
H16	2.1551	3.1964	3.4444	2.6945	1.0902	3.9356	2.1863	3.1684	2.5093	4.0709	4.2832	3.7144	2.5425	3.7144	1.7486		4.5073	4.7988	2.3240	2.9522	4.2424	3.1325
H17	3.3165	2.1618	2.1864	3.9116	3.4810	1.0896	2.7907	3.4467	4.2038	2.4512	2.8500	2.3240	4.9069	4.2424	3.7151	4.5073		1.7486	3.7426	2.5425	3.7426	4.2832
H18	3.1964	2.1551	2.1863	3.1684	3.9356	1.0902	3.4444	2.6945	4.0709	2.5093	2.3240	2.9522	4.2424	3.1325	4.5073	4.7988	1.7486		4.2832	3.7144	2.5425	3.7144
H19	3.3165	2.1618	3.9116	3.4810	2.1864	3.4467	1.0896	2.7907	4.2038	2.4512	4.9069	4.2424	3.7151	4.5073	2.8500	2.3240	3.7426	4.2832		1.7486	3.7426	2.5425
H20	3.1964	2.1551	3.1684	3.9356	2.1863	2.6945	1.0902	3.4444	4.0709	2.5093	4.2424	3.1325	4.5073	4.7988	2.3240	2.9522	2.5425	3.7144	1.7486		4.2832	3.7144
H21	3.3165	2.1618	3.4810	2.1864	3.9116	2.7907	3.4467	1.0896	4.2038	2.4512	3.7151	4.5073	2.8500	2.3240	4.9069	4.2424	3.7426	2.5425	3.7426	4.2832		1.7486
H22	3.1964	2.1551	3.9356	2.1863	3.1684	3.4444	2.6945	1.0902	4.0709	2.5093	4.5073	4.7988	2.3240	2.9522	4.2424	3.1325	4.2832	3.7144	2.5425	3.7144	1.7486

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	109.533	C1	C3	H11	109.934
C1	C3	H12	109.363	C1	C4	C8	109.533
C1	C4	H13	109.934	C1	C4	H14	109.363
C1	C5	C7	109.533	C1	C5	H15	109.934
C1	C5	H17	71.037	C2	C6	C3	109.533
C2	C6	H17	109.934	C2	C6	H18	109.363
C2	C7	C5	109.533	C2	C7	H19	109.934
C2	C7	H20	109.363	C2	C8	C4	109.533
C2	C8	H21	109.934	C2	C8	H22	109.363
C3	C1	C4	109.122	C3	C1	C5	109.122
C3	C1	H9	109.818	C3	C6	H17	110.667
C3	C6	H18	110.625	C4	C1	C5	109.122
C4	C1	H9	109.818	C4	C8	H21	110.667
C4	C8	H22	110.625	C5	C1	H9	109.818
C5	C7	H19	110.667	C5	C7	H20	110.625
C6	C2	C7	109.122	C6	C2	C8	109.122
C6	C2	H10	109.818	C6	C3	H11	110.667
C6	C3	H12	110.625	C7	C2	C8	109.122
C7	C2	H10	109.818	C7	C5	H15	110.667
C7	C5	H16	110.625	C8	C2	H10	109.818
C8	C4	H13	110.667	C8	C4	H14	110.625
H11	C3	H12	106.676	H13	C4	H14	106.676
H15	C5	H16	106.676	H17	C6	H18	106.676
H19	C7	H20	106.676	H21	C8	H22	106.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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