CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D6H	¹A_1G

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-919.602953
Energy at 298.15K
HF Energy	-916.022162
Nuclear repulsion energy	1834.366834

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)

A	B	C
0.01118	0.01118	0.00559

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.421
C2	1.230	0.710
C3	1.230	-0.710
C4	0.000	-1.421
C5	-1.230	-0.710
C6	-1.230	0.710
C7	0.000	2.843
C8	2.462	1.422
C9	2.462	-1.422
C10	0.000	-2.843
C11	-2.462	-1.422
C12	-2.462	1.422
C13	1.242	3.527
C14	2.433	2.839
C15	3.675	0.687
C16	3.675	-0.687
C17	2.433	-2.839
C18	1.242	-3.527
C19	-1.242	-3.527
C20	-2.433	-2.839
C21	-3.675	-0.687
C22	-3.675	0.687
C23	-2.433	2.839
C24	-1.242	3.527
H25	1.240	4.613
H26	3.375	3.380
H27	4.615	1.233
H28	4.615	-1.233
H29	3.375	-3.380
H30	1.240	-4.613
H31	-1.240	-4.613
H32	-3.375	-3.380
H33	-4.615	-1.233
H34	-4.615	1.233
H35	-3.375	3.380
H36	-1.240	4.613

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35	H36
C1		1.4208	2.4608	2.8415	2.4608	1.4208	1.4226	2.4624	3.7607	4.2641	3.7607	2.4624	2.4452	2.8165	3.7479	4.2372	4.9060	5.1012	5.1012	4.9060	4.2372	3.7479	2.8165	2.4452	3.4244	3.9025	4.6185	5.3233	5.8684	6.1597	6.1597	5.8684	5.3233	4.6185	3.9025	3.4244
C2	1.4208		1.4208	2.4608	2.8415	2.4608	2.4624	1.4226	2.4624	3.7607	4.2641	3.7607	2.8165	2.4452	2.4452	2.8165	3.7479	4.2372	4.9060	5.1012	5.1012	4.9060	4.2372	3.7479	3.9025	3.4244	3.4244	3.9025	4.6185	5.3233	5.8684	6.1597	6.1597	5.8684	5.3233	4.6185
C3	2.4608	1.4208		1.4208	2.4608	2.8415	3.7607	2.4624	1.4226	2.4624	3.7607	4.2641	4.2372	3.7479	2.8165	2.4452	2.4452	2.8165	3.7479	4.2372	4.9060	5.1012	5.1012	4.9060	5.3233	4.6185	3.9025	3.4244	3.4244	3.9025	4.6185	5.3233	5.8684	6.1597	6.1597	5.8684
C4	2.8415	2.4608	1.4208		1.4208	2.4608	4.2641	3.7607	2.4624	1.4226	2.4624	3.7607	5.1012	4.9060	4.2372	3.7479	2.8165	2.4452	2.4452	2.8165	3.7479	4.2372	4.9060	5.1012	6.1597	5.8684	5.3233	4.6185	3.9025	3.4244	3.4244	3.9025	4.6185	5.3233	5.8684	6.1597
C5	2.4608	2.8415	2.4608	1.4208		1.4208	3.7607	4.2641	3.7607	2.4624	1.4226	2.4624	4.9060	5.1012	5.1012	4.9060	4.2372	3.7479	2.8165	2.4452	2.4452	2.8165	3.7479	4.2372	5.8684	6.1597	6.1597	5.8684	5.3233	4.6185	3.9025	3.4244	3.4244	3.9025	4.6185	5.3233
C6	1.4208	2.4608	2.8415	2.4608	1.4208		2.4624	3.7607	4.2641	3.7607	2.4624	1.4226	3.7479	4.2372	4.9060	5.1012	5.1012	4.9060	4.2372	3.7479	2.8165	2.4452	2.4452	2.8165	4.6185	5.3233	5.8684	6.1597	6.1597	5.8684	5.3233	4.6185	3.9025	3.4244	3.4244	3.9025
C7	1.4226	2.4624	3.7607	4.2641	3.7607	2.4624		2.8434	4.9249	5.6867	4.9249	2.8434	1.4179	2.4331	4.2611	5.0967	6.1817	6.4902	6.4902	6.1817	5.0967	4.2611	2.4331	1.4179	2.1605	3.4175	4.8876	6.1573	7.0796	7.5586	7.5586	7.0796	6.1573	4.8876	3.4175	2.1605
C8	2.4624	1.4226	2.4624	3.7607	4.2641	3.7607	2.8434		2.8434	4.9249	5.6867	4.9249	2.4331	1.4179	1.4179	2.4331	4.2611	5.0967	6.1817	6.4902	6.4902	6.1817	5.0967	4.2611	3.4175	2.1605	2.1605	3.4175	4.8876	6.1573	7.0796	7.5586	7.5586	7.0796	6.1573	4.8876
C9	3.7607	2.4624	1.4226	2.4624	3.7607	4.2641	4.9249	2.8434		2.8434	4.9249	5.6867	5.0967	4.2611	2.4331	1.4179	1.4179	2.4331	4.2611	5.0967	6.1817	6.4902	6.4902	6.1817	6.1573	4.8876	3.4175	2.1605	2.1605	3.4175	4.8876	6.1573	7.0796	7.5586	7.5586	7.0796
C10	4.2641	3.7607	2.4624	1.4226	2.4624	3.7607	5.6867	4.9249	2.8434		2.8434	4.9249	6.4902	6.1817	5.0967	4.2611	2.4331	1.4179	1.4179	2.4331	4.2611	5.0967	6.1817	6.4902	7.5586	7.0796	6.1573	4.8876	3.4175	2.1605	2.1605	3.4175	4.8876	6.1573	7.0796	7.5586
C11	3.7607	4.2641	3.7607	2.4624	1.4226	2.4624	4.9249	5.6867	4.9249	2.8434		2.8434	6.1817	6.4902	6.4902	6.1817	5.0967	4.2611	2.4331	1.4179	1.4179	2.4331	4.2611	5.0967	7.0796	7.5586	7.5586	7.0796	6.1573	4.8876	3.4175	2.1605	2.1605	3.4175	4.8876	6.1573
C12	2.4624	3.7607	4.2641	3.7607	2.4624	1.4226	2.8434	4.9249	5.6867	4.9249	2.8434		4.2611	5.0967	6.1817	6.4902	6.4902	6.1817	5.0967	4.2611	2.4331	1.4179	1.4179	2.4331	4.8876	6.1573	7.0796	7.5586	7.5586	7.0796	6.1573	4.8876	3.4175	2.1605	2.1605	3.4175
C13	2.4452	2.8165	4.2372	5.1012	4.9060	3.7479	1.4179	2.4331	5.0967	6.4902	6.1817	4.2611		1.3750	3.7392	4.8663	6.4766	7.0536	7.4785	7.3510	6.4766	5.6786	3.7392	2.4847	1.0861	2.1378	4.0785	5.8334	7.2286	8.1397	8.5097	8.3081	7.5472	6.2902	4.6198	2.7091
C14	2.8165	2.4452	3.7479	4.9060	5.1012	4.2372	2.4331	1.4179	4.2611	6.1817	6.4902	5.0967	1.3750		2.4847	3.7392	5.6786	6.4766	7.3510	7.4785	7.0536	6.4766	4.8663	3.7392	2.1378	1.0861	2.7091	4.6198	6.2902	7.5472	8.3081	8.5097	8.1397	7.2286	5.8334	4.0785
C15	3.7479	2.4452	2.8165	4.2372	5.1012	4.9060	4.2611	1.4179	2.4331	5.0967	6.4902	6.1817	3.7392	2.4847		1.3750	3.7392	4.8663	6.4766	7.0536	7.4785	7.3510	6.4766	5.6786	4.6198	2.7091	1.0861	2.1378	4.0785	5.8334	7.2286	8.1397	8.5097	8.3081	7.5472	6.2902
C16	4.2372	2.8165	2.4452	3.7479	4.9060	5.1012	5.0967	2.4331	1.4179	4.2611	6.1817	6.4902	4.8663	3.7392	1.3750		2.4847	3.7392	5.6786	6.4766	7.3510	7.4785	7.0536	6.4766	5.8334	4.0785	2.1378	1.0861	2.7091	4.6198	6.2902	7.5472	8.3081	8.5097	8.1397	7.2286
C17	4.9060	3.7479	2.4452	2.8165	4.2372	5.1012	6.1817	4.2611	1.4179	2.4331	5.0967	6.4902	6.4766	5.6786	3.7392	2.4847		1.3750	3.7392	4.8663	6.4766	7.0536	7.4785	7.3510	7.5472	6.2902	4.6198	2.7091	1.0861	2.1378	4.0785	5.8334	7.2286	8.1397	8.5097	8.3081
C18	5.1012	4.2372	2.8165	2.4452	3.7479	4.9060	6.4902	5.0967	2.4331	1.4179	4.2611	6.1817	7.0536	6.4766	4.8663	3.7392	1.3750		2.4847	3.7392	5.6786	6.4766	7.3510	7.4785	8.1397	7.2286	5.8334	4.0785	2.1378	1.0861	2.7091	4.6198	6.2902	7.5472	8.3081	8.5097
C19	5.1012	4.9060	3.7479	2.4452	2.8165	4.2372	6.4902	6.1817	4.2611	1.4179	2.4331	5.0967	7.4785	7.3510	6.4766	5.6786	3.7392	2.4847		1.3750	3.7392	4.8663	6.4766	7.0536	8.5097	8.3081	7.5472	6.2902	4.6198	2.7091	1.0861	2.1378	4.0785	5.8334	7.2286	8.1397
C20	4.9060	5.1012	4.2372	2.8165	2.4452	3.7479	6.1817	6.4902	5.0967	2.4331	1.4179	4.2611	7.3510	7.4785	7.0536	6.4766	4.8663	3.7392	1.3750		2.4847	3.7392	5.6786	6.4766	8.3081	8.5097	8.1397	7.2286	5.8334	4.0785	2.1378	1.0861	2.7091	4.6198	6.2902	7.5472
C21	4.2372	5.1012	4.9060	3.7479	2.4452	2.8165	5.0967	6.4902	6.1817	4.2611	1.4179	2.4331	6.4766	7.0536	7.4785	7.3510	6.4766	5.6786	3.7392	2.4847		1.3750	3.7392	4.8663	7.2286	8.1397	8.5097	8.3081	7.5472	6.2902	4.6198	2.7091	1.0861	2.1378	4.0785	5.8334
C22	3.7479	4.9060	5.1012	4.2372	2.8165	2.4452	4.2611	6.1817	6.4902	5.0967	2.4331	1.4179	5.6786	6.4766	7.3510	7.4785	7.0536	6.4766	4.8663	3.7392	1.3750		2.4847	3.7392	6.2902	7.5472	8.3081	8.5097	8.1397	7.2286	5.8334	4.0785	2.1378	1.0861	2.7091	4.6198
C23	2.8165	4.2372	5.1012	4.9060	3.7479	2.4452	2.4331	5.0967	6.4902	6.1817	4.2611	1.4179	3.7392	4.8663	6.4766	7.0536	7.4785	7.3510	6.4766	5.6786	3.7392	2.4847		1.3750	4.0785	5.8334	7.2286	8.1397	8.5097	8.3081	7.5472	6.2902	4.6198	2.7091	1.0861	2.1378
C24	2.4452	3.7479	4.9060	5.1012	4.2372	2.8165	1.4179	4.2611	6.1817	6.4902	5.0967	2.4331	2.4847	3.7392	5.6786	6.4766	7.3510	7.4785	7.0536	6.4766	4.8663	3.7392	1.3750		2.7091	4.6198	6.2902	7.5472	8.3081	8.5097	8.1397	7.2286	5.8334	4.0785	2.1378	1.0861
H25	3.4244	3.9025	5.3233	6.1597	5.8684	4.6185	2.1605	3.4175	6.1573	7.5586	7.0796	4.8876	1.0861	2.1378	4.6198	5.8334	7.5472	8.1397	8.5097	8.3081	7.2286	6.2902	4.0785	2.7091		2.4660	4.7766	6.7503	8.2732	9.2258	9.5531	9.2294	8.2732	6.7599	4.7766	2.4791
H26	3.9025	3.4244	4.6185	5.8684	6.1597	5.3233	3.4175	2.1605	4.8876	7.0796	7.5586	6.1573	2.1378	1.0861	2.7091	4.0785	6.2902	7.2286	8.3081	8.5097	8.1397	7.5472	5.8334	4.6198	2.4660		2.4791	4.7766	6.7599	8.2732	9.2294	9.5531	9.2258	8.2732	6.7503	4.7766
H27	4.6185	3.4244	3.9025	5.3233	6.1597	5.8684	4.8876	2.1605	3.4175	6.1573	7.5586	7.0796	4.0785	2.7091	1.0861	2.1378	4.6198	5.8334	7.5472	8.1397	8.5097	8.3081	7.2286	6.2902	4.7766	2.4791		2.4660	4.7766	6.7503	8.2732	9.2258	9.5531	9.2294	8.2732	6.7599
H28	5.3233	3.9025	3.4244	4.6185	5.8684	6.1597	6.1573	3.4175	2.1605	4.8876	7.0796	7.5586	5.8334	4.6198	2.1378	1.0861	2.7091	4.0785	6.2902	7.2286	8.3081	8.5097	8.1397	7.5472	6.7503	4.7766	2.4660		2.4791	4.7766	6.7599	8.2732	9.2294	9.5531	9.2258	8.2732
H29	5.8684	4.6185	3.4244	3.9025	5.3233	6.1597	7.0796	4.8876	2.1605	3.4175	6.1573	7.5586	7.2286	6.2902	4.0785	2.7091	1.0861	2.1378	4.6198	5.8334	7.5472	8.1397	8.5097	8.3081	8.2732	6.7599	4.7766	2.4791		2.4660	4.7766	6.7503	8.2732	9.2258	9.5531	9.2294
H30	6.1597	5.3233	3.9025	3.4244	4.6185	5.8684	7.5586	6.1573	3.4175	2.1605	4.8876	7.0796	8.1397	7.5472	5.8334	4.6198	2.1378	1.0861	2.7091	4.0785	6.2902	7.2286	8.3081	8.5097	9.2258	8.2732	6.7503	4.7766	2.4660		2.4791	4.7766	6.7599	8.2732	9.2294	9.5531
H31	6.1597	5.8684	4.6185	3.4244	3.9025	5.3233	7.5586	7.0796	4.8876	2.1605	3.4175	6.1573	8.5097	8.3081	7.2286	6.2902	4.0785	2.7091	1.0861	2.1378	4.6198	5.8334	7.5472	8.1397	9.5531	9.2294	8.2732	6.7599	4.7766	2.4791		2.4660	4.7766	6.7503	8.2732	9.2258
H32	5.8684	6.1597	5.3233	3.9025	3.4244	4.6185	7.0796	7.5586	6.1573	3.4175	2.1605	4.8876	8.3081	8.5097	8.1397	7.5472	5.8334	4.6198	2.1378	1.0861	2.7091	4.0785	6.2902	7.2286	9.2294	9.5531	9.2258	8.2732	6.7503	4.7766	2.4660		2.4791	4.7766	6.7599	8.2732
H33	5.3233	6.1597	5.8684	4.6185	3.4244	3.9025	6.1573	7.5586	7.0796	4.8876	2.1605	3.4175	7.5472	8.1397	8.5097	8.3081	7.2286	6.2902	4.0785	2.7091	1.0861	2.1378	4.6198	5.8334	8.2732	9.2258	9.5531	9.2294	8.2732	6.7599	4.7766	2.4791		2.4660	4.7766	6.7503
H34	4.6185	5.8684	6.1597	5.3233	3.9025	3.4244	4.8876	7.0796	7.5586	6.1573	3.4175	2.1605	6.2902	7.2286	8.3081	8.5097	8.1397	7.5472	5.8334	4.6198	2.1378	1.0861	2.7091	4.0785	6.7599	8.2732	9.2294	9.5531	9.2258	8.2732	6.7503	4.7766	2.4660		2.4791	4.7766
H35	3.9025	5.3233	6.1597	5.8684	4.6185	3.4244	3.4175	6.1573	7.5586	7.0796	4.8876	2.1605	4.6198	5.8334	7.5472	8.1397	8.5097	8.3081	7.2286	6.2902	4.0785	2.7091	1.0861	2.1378	4.7766	6.7503	8.2732	9.2258	9.5531	9.2294	8.2732	6.7599	4.7766	2.4791		2.4660
H36	3.4244	4.6185	5.8684	6.1597	5.3233	3.9025	2.1605	4.8876	7.0796	7.5586	6.1573	3.4175	2.7091	4.0785	6.2902	7.2286	8.3081	8.5097	8.1397	7.5472	5.8334	4.6198	2.1378	1.0861	2.4791	4.7766	6.7599	8.2732	9.2294	9.5531	9.2258	8.2732	6.7503	4.7766	2.4660

picture of Coronene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	C8	120.000
C1	C6	C5	120.000	C1	C6	C12	120.000
C1	C7	C13	118.816	C1	C7	C24	118.816
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.816	C2	C8	C15	118.816
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.816
C3	C9	C17	118.816	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.816	C4	C10	C19	118.816
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.816	C5	C11	C21	118.816
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.816	C6	C12	C23	118.816
C7	C13	C14	121.184	C7	C13	H25	118.668
C7	C24	C23	121.184	C7	C24	H36	118.668
C8	C14	C13	121.184	C8	C14	H26	118.668
C8	C15	C16	121.184	C8	C15	H27	118.668
C9	C16	C15	121.184	C9	C16	H28	118.668
C9	C17	C18	121.184	C9	C17	H29	118.668
C10	C18	C17	121.184	C10	C18	H30	118.668
C10	C19	C20	121.184	C10	C19	H31	118.668
C11	C20	C19	121.184	C11	C20	H32	118.668
C11	C21	C22	121.184	C11	C21	H33	118.668
C12	C22	C21	121.184	C12	C22	H34	118.668
C12	C23	C24	121.184	C12	C23	H35	118.668
C13	C7	C24	122.367	C13	C14	H26	120.148
C14	C8	C15	122.367	C14	C13	H25	120.148
C15	C16	H28	120.148	C16	C9	C17	122.367
C16	C15	H27	120.148	C17	C18	H30	120.148
C18	C10	C19	122.367	C18	C17	H29	120.148
C19	C20	H32	120.148	C20	C11	C21	122.367
C20	C19	H31	120.148	C21	C22	H34	120.148
C22	C12	C23	122.367	C22	C21	H33	120.148
C23	C24	H36	120.148	C24	C23	H35	120.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2/6-31G(2df,p)

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 C24H12 (Coronene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)