CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-917.843865
Energy at 298.15K
HF Energy	-915.952092
Nuclear repulsion energy	1846.194213

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 CID/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*

A	B	C
0.01132	0.01132	0.00566

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

Geometric Data calculated at CID/6-31G*

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	2.818
C8	2.440	1.409
C9	2.440	-1.409
C10	0.000	-2.818
C11	-2.440	-1.409
C12	-2.440	1.409
C13	1.242	3.504
C14	2.414	2.827
C15	3.655	0.677
C16	3.655	-0.677
C17	2.414	-2.827
C18	1.242	-3.504
C19	-1.242	-3.504
C20	-2.414	-2.827
C21	-3.655	-0.677
C22	-3.655	0.677
C23	-2.414	2.827
C24	-1.242	3.504
H25	1.238	4.581
H26	3.348	3.363
H27	4.586	1.218
H28	4.586	-1.218
H29	3.348	-3.363
H30	1.238	-4.581
H31	-1.238	-4.581
H32	-3.348	-3.363
H33	-4.586	-1.218
H34	-4.586	1.218
H35	-3.348	3.363
H36	-1.238	4.581

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	2.4609	2.8416	2.4609	1.4208	1.3969	2.4403	3.7366	4.2386	3.7366	2.4403	2.4252	2.7937	3.7304	4.2145	4.8861	5.0790	5.0790	4.8861	4.2145	3.7304	2.7937	2.4252	3.3940	3.8705	4.5907	5.2913	5.8388	6.1281	6.1281	5.8388	5.2913	4.5907	3.8705	3.3940
C2	1.4208		1.4208	2.4609	2.8416	2.4609	2.4403	1.3969	2.4403	3.7366	4.2386	3.7366	2.7937	2.4252	2.4252	2.7937	3.7304	4.2145	4.8861	5.0790	5.0790	4.8861	4.2145	3.7304	3.8705	3.3940	3.3940	3.8705	4.5907	5.2913	5.8388	6.1281	6.1281	5.8388	5.2913	4.5907
C3	2.4609	1.4208		1.4208	2.4609	2.8416	3.7366	2.4403	1.3969	2.4403	3.7366	4.2386	4.2145	3.7304	2.7937	2.4252	2.4252	2.7937	3.7304	4.2145	4.8861	5.0790	5.0790	4.8861	5.2913	4.5907	3.8705	3.3940	3.3940	3.8705	4.5907	5.2913	5.8388	6.1281	6.1281	5.8388
C4	2.8416	2.4609	1.4208		1.4208	2.4609	4.2386	3.7366	2.4403	1.3969	2.4403	3.7366	5.0790	4.8861	4.2145	3.7304	2.7937	2.4252	2.4252	2.7937	3.7304	4.2145	4.8861	5.0790	6.1281	5.8388	5.2913	4.5907	3.8705	3.3940	3.3940	3.8705	4.5907	5.2913	5.8388	6.1281
C5	2.4609	2.8416	2.4609	1.4208		1.4208	3.7366	4.2386	3.7366	2.4403	1.3969	2.4403	4.8861	5.0790	5.0790	4.8861	4.2145	3.7304	2.7937	2.4252	2.4252	2.7937	3.7304	4.2145	5.8388	6.1281	6.1281	5.8388	5.2913	4.5907	3.8705	3.3940	3.3940	3.8705	4.5907	5.2913
C6	1.4208	2.4609	2.8416	2.4609	1.4208		2.4403	3.7366	4.2386	3.7366	2.4403	1.3969	3.7304	4.2145	4.8861	5.0790	5.0790	4.8861	4.2145	3.7304	2.7937	2.4252	2.4252	2.7937	4.5907	5.2913	5.8388	6.1281	6.1281	5.8388	5.2913	4.5907	3.8705	3.3940	3.3940	3.8705
C7	1.3969	2.4403	3.7366	4.2386	3.7366	2.4403		2.8178	4.8805	5.6355	4.8805	2.8178	1.4187	2.4138	4.2363	5.0571	6.1395	6.4426	6.4426	6.1395	5.0571	4.2363	2.4138	1.4187	2.1544	3.3921	4.8572	6.1092	7.0291	7.5015	7.5015	7.0291	6.1092	4.8572	3.3921	2.1544
C8	2.4403	1.3969	2.4403	3.7366	4.2386	3.7366	2.8178		2.8178	4.8805	5.6355	4.8805	2.4138	1.4187	1.4187	2.4138	4.2363	5.0571	6.1395	6.4426	6.4426	6.1395	5.0571	4.2363	3.3921	2.1544	2.1544	3.3921	4.8572	6.1092	7.0291	7.5015	7.5015	7.0291	6.1092	4.8572
C9	3.7366	2.4403	1.3969	2.4403	3.7366	4.2386	4.8805	2.8178		2.8178	4.8805	5.6355	5.0571	4.2363	2.4138	1.4187	1.4187	2.4138	4.2363	5.0571	6.1395	6.4426	6.4426	6.1395	6.1092	4.8572	3.3921	2.1544	2.1544	3.3921	4.8572	6.1092	7.0291	7.5015	7.5015	7.0291
C10	4.2386	3.7366	2.4403	1.3969	2.4403	3.7366	5.6355	4.8805	2.8178		2.8178	4.8805	6.4426	6.1395	5.0571	4.2363	2.4138	1.4187	1.4187	2.4138	4.2363	5.0571	6.1395	6.4426	7.5015	7.0291	6.1092	4.8572	3.3921	2.1544	2.1544	3.3921	4.8572	6.1092	7.0291	7.5015
C11	3.7366	4.2386	3.7366	2.4403	1.3969	2.4403	4.8805	5.6355	4.8805	2.8178		2.8178	6.1395	6.4426	6.4426	6.1395	5.0571	4.2363	2.4138	1.4187	1.4187	2.4138	4.2363	5.0571	7.0291	7.5015	7.5015	7.0291	6.1092	4.8572	3.3921	2.1544	2.1544	3.3921	4.8572	6.1092
C12	2.4403	3.7366	4.2386	3.7366	2.4403	1.3969	2.8178	4.8805	5.6355	4.8805	2.8178		4.2363	5.0571	6.1395	6.4426	6.4426	6.1395	5.0571	4.2363	2.4138	1.4187	1.4187	2.4138	4.8572	6.1092	7.0291	7.5015	7.5015	7.0291	6.1092	4.8572	3.3921	2.1544	2.1544	3.3921
C13	2.4252	2.7937	4.2145	5.0790	4.8861	3.7304	1.4187	2.4138	5.0571	6.4426	6.1395	4.2363		1.3535	3.7176	4.8276	6.4390	7.0082	7.4352	7.3109	6.4390	5.6547	3.7176	2.4833	1.0768	2.1111	4.0511	5.7867	7.1826	8.0850	8.4567	8.2595	7.5009	6.2602	4.5919	2.7035
C14	2.7937	2.4252	3.7304	4.8861	5.0790	4.2145	2.4138	1.4187	4.2363	6.1395	6.4426	5.0571	1.3535		2.4833	3.7176	5.6547	6.4390	7.3109	7.4352	7.0082	6.4390	4.8276	3.7176	2.1111	1.0768	2.7035	4.5919	6.2602	7.5009	8.2595	8.4567	8.0850	7.1826	5.7867	4.0511
C15	3.7304	2.4252	2.7937	4.2145	5.0790	4.8861	4.2363	1.4187	2.4138	5.0571	6.4426	6.1395	3.7176	2.4833		1.3535	3.7176	4.8276	6.4390	7.0082	7.4352	7.3109	6.4390	5.6547	4.5919	2.7035	1.0768	2.1111	4.0511	5.7867	7.1826	8.0850	8.4567	8.2595	7.5009	6.2602
C16	4.2145	2.7937	2.4252	3.7304	4.8861	5.0790	5.0571	2.4138	1.4187	4.2363	6.1395	6.4426	4.8276	3.7176	1.3535		2.4833	3.7176	5.6547	6.4390	7.3109	7.4352	7.0082	6.4390	5.7867	4.0511	2.1111	1.0768	2.7035	4.5919	6.2602	7.5009	8.2595	8.4567	8.0850	7.1826
C17	4.8861	3.7304	2.4252	2.7937	4.2145	5.0790	6.1395	4.2363	1.4187	2.4138	5.0571	6.4426	6.4390	5.6547	3.7176	2.4833		1.3535	3.7176	4.8276	6.4390	7.0082	7.4352	7.3109	7.5009	6.2602	4.5919	2.7035	1.0768	2.1111	4.0511	5.7867	7.1826	8.0850	8.4567	8.2595
C18	5.0790	4.2145	2.7937	2.4252	3.7304	4.8861	6.4426	5.0571	2.4138	1.4187	4.2363	6.1395	7.0082	6.4390	4.8276	3.7176	1.3535		2.4833	3.7176	5.6547	6.4390	7.3109	7.4352	8.0850	7.1826	5.7867	4.0511	2.1111	1.0768	2.7035	4.5919	6.2602	7.5009	8.2595	8.4567
C19	5.0790	4.8861	3.7304	2.4252	2.7937	4.2145	6.4426	6.1395	4.2363	1.4187	2.4138	5.0571	7.4352	7.3109	6.4390	5.6547	3.7176	2.4833		1.3535	3.7176	4.8276	6.4390	7.0082	8.4567	8.2595	7.5009	6.2602	4.5919	2.7035	1.0768	2.1111	4.0511	5.7867	7.1826	8.0850
C20	4.8861	5.0790	4.2145	2.7937	2.4252	3.7304	6.1395	6.4426	5.0571	2.4138	1.4187	4.2363	7.3109	7.4352	7.0082	6.4390	4.8276	3.7176	1.3535		2.4833	3.7176	5.6547	6.4390	8.2595	8.4567	8.0850	7.1826	5.7867	4.0511	2.1111	1.0768	2.7035	4.5919	6.2602	7.5009
C21	4.2145	5.0790	4.8861	3.7304	2.4252	2.7937	5.0571	6.4426	6.1395	4.2363	1.4187	2.4138	6.4390	7.0082	7.4352	7.3109	6.4390	5.6547	3.7176	2.4833		1.3535	3.7176	4.8276	7.1826	8.0850	8.4567	8.2595	7.5009	6.2602	4.5919	2.7035	1.0768	2.1111	4.0511	5.7867
C22	3.7304	4.8861	5.0790	4.2145	2.7937	2.4252	4.2363	6.1395	6.4426	5.0571	2.4138	1.4187	5.6547	6.4390	7.3109	7.4352	7.0082	6.4390	4.8276	3.7176	1.3535		2.4833	3.7176	6.2602	7.5009	8.2595	8.4567	8.0850	7.1826	5.7867	4.0511	2.1111	1.0768	2.7035	4.5919
C23	2.7937	4.2145	5.0790	4.8861	3.7304	2.4252	2.4138	5.0571	6.4426	6.1395	4.2363	1.4187	3.7176	4.8276	6.4390	7.0082	7.4352	7.3109	6.4390	5.6547	3.7176	2.4833		1.3535	4.0511	5.7867	7.1826	8.0850	8.4567	8.2595	7.5009	6.2602	4.5919	2.7035	1.0768	2.1111
C24	2.4252	3.7304	4.8861	5.0790	4.2145	2.7937	1.4187	4.2363	6.1395	6.4426	5.0571	2.4138	2.4833	3.7176	5.6547	6.4390	7.3109	7.4352	7.0082	6.4390	4.8276	3.7176	1.3535		2.7035	4.5919	6.2602	7.5009	8.2595	8.4567	8.0850	7.1826	5.7867	4.0511	2.1111	1.0768
H25	3.3940	3.8705	5.2913	6.1281	5.8388	4.5907	2.1544	3.3921	6.1092	7.5015	7.0291	4.8572	1.0768	2.1111	4.5919	5.7867	7.5009	8.0850	8.4567	8.2595	7.1826	6.2602	4.0511	2.7035		2.4363	4.7452	6.6961	8.2190	9.1617	9.4905	9.1724	8.2190	6.7254	4.7452	2.4763
H26	3.8705	3.3940	4.5907	5.8388	6.1281	5.2913	3.3921	2.1544	4.8572	7.0291	7.5015	6.1092	2.1111	1.0768	2.7035	4.0511	6.2602	7.1826	8.2595	8.4567	8.0850	7.5009	5.7867	4.5919	2.4363		2.4763	4.7452	6.7254	8.2190	9.1724	9.4905	9.1617	8.2190	6.6961	4.7452
H27	4.5907	3.3940	3.8705	5.2913	6.1281	5.8388	4.8572	2.1544	3.3921	6.1092	7.5015	7.0291	4.0511	2.7035	1.0768	2.1111	4.5919	5.7867	7.5009	8.0850	8.4567	8.2595	7.1826	6.2602	4.7452	2.4763		2.4363	4.7452	6.6961	8.2190	9.1617	9.4905	9.1724	8.2190	6.7254
H28	5.2913	3.8705	3.3940	4.5907	5.8388	6.1281	6.1092	3.3921	2.1544	4.8572	7.0291	7.5015	5.7867	4.5919	2.1111	1.0768	2.7035	4.0511	6.2602	7.1826	8.2595	8.4567	8.0850	7.5009	6.6961	4.7452	2.4363		2.4763	4.7452	6.7254	8.2190	9.1724	9.4905	9.1617	8.2190
H29	5.8388	4.5907	3.3940	3.8705	5.2913	6.1281	7.0291	4.8572	2.1544	3.3921	6.1092	7.5015	7.1826	6.2602	4.0511	2.7035	1.0768	2.1111	4.5919	5.7867	7.5009	8.0850	8.4567	8.2595	8.2190	6.7254	4.7452	2.4763		2.4363	4.7452	6.6961	8.2190	9.1617	9.4905	9.1724
H30	6.1281	5.2913	3.8705	3.3940	4.5907	5.8388	7.5015	6.1092	3.3921	2.1544	4.8572	7.0291	8.0850	7.5009	5.7867	4.5919	2.1111	1.0768	2.7035	4.0511	6.2602	7.1826	8.2595	8.4567	9.1617	8.2190	6.6961	4.7452	2.4363		2.4763	4.7452	6.7254	8.2190	9.1724	9.4905
H31	6.1281	5.8388	4.5907	3.3940	3.8705	5.2913	7.5015	7.0291	4.8572	2.1544	3.3921	6.1092	8.4567	8.2595	7.1826	6.2602	4.0511	2.7035	1.0768	2.1111	4.5919	5.7867	7.5009	8.0850	9.4905	9.1724	8.2190	6.7254	4.7452	2.4763		2.4363	4.7452	6.6961	8.2190	9.1617
H32	5.8388	6.1281	5.2913	3.8705	3.3940	4.5907	7.0291	7.5015	6.1092	3.3921	2.1544	4.8572	8.2595	8.4567	8.0850	7.5009	5.7867	4.5919	2.1111	1.0768	2.7035	4.0511	6.2602	7.1826	9.1724	9.4905	9.1617	8.2190	6.6961	4.7452	2.4363		2.4763	4.7452	6.7254	8.2190
H33	5.2913	6.1281	5.8388	4.5907	3.3940	3.8705	6.1092	7.5015	7.0291	4.8572	2.1544	3.3921	7.5009	8.0850	8.4567	8.2595	7.1826	6.2602	4.0511	2.7035	1.0768	2.1111	4.5919	5.7867	8.2190	9.1617	9.4905	9.1724	8.2190	6.7254	4.7452	2.4763		2.4363	4.7452	6.6961
H34	4.5907	5.8388	6.1281	5.2913	3.8705	3.3940	4.8572	7.0291	7.5015	6.1092	3.3921	2.1544	6.2602	7.1826	8.2595	8.4567	8.0850	7.5009	5.7867	4.5919	2.1111	1.0768	2.7035	4.0511	6.7254	8.2190	9.1724	9.4905	9.1617	8.2190	6.6961	4.7452	2.4363		2.4763	4.7452
H35	3.8705	5.2913	6.1281	5.8388	4.5907	3.3940	3.3921	6.1092	7.5015	7.0291	4.8572	2.1544	4.5919	5.7867	7.5009	8.0850	8.4567	8.2595	7.1826	6.2602	4.0511	2.7035	1.0768	2.1111	4.7452	6.6961	8.2190	9.1617	9.4905	9.1724	8.2190	6.7254	4.7452	2.4763		2.4363
H36	3.3940	4.5907	5.8388	6.1281	5.2913	3.8705	2.1544	4.8572	7.0291	7.5015	6.1092	3.3921	2.7035	4.0511	6.2602	7.1826	8.2595	8.4567	8.0850	7.5009	5.7867	4.5919	2.1111	1.0768	2.4763	4.7452	6.7254	8.2190	9.1724	9.4905	9.1617	8.2190	6.6961	4.7452	2.4363

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	118.932	C1	C7	C24	118.932
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.932	C2	C8	C15	118.932
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.932
C3	C9	C17	118.932	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.932	C4	C10	C19	118.932
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.932	C5	C11	C21	118.932
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.932	C6	C12	C23	118.932
C7	C13	C14	121.068	C7	C13	H25	118.745
C7	C24	C23	121.068	C7	C24	H36	118.745
C8	C14	C13	121.068	C8	C14	H26	118.744
C8	C15	C16	121.068	C8	C15	H27	118.744
C9	C16	C15	121.068	C9	C16	H28	118.744
C9	C17	C18	121.068	C9	C17	H29	118.744
C10	C18	C17	121.068	C10	C18	H30	118.745
C10	C19	C20	121.068	C10	C19	H31	118.745
C11	C20	C19	121.068	C11	C20	H32	118.744
C11	C21	C22	121.068	C11	C21	H33	118.744
C12	C22	C21	121.068	C12	C22	H34	118.744
C12	C23	C24	121.068	C12	C23	H35	118.744
C13	C7	C24	122.137	C13	C14	H26	120.187
C14	C8	C15	122.137	C14	C13	H25	120.187
C15	C16	H28	120.187	C16	C9	C17	122.137
C16	C15	H27	120.187	C17	C18	H30	120.187
C18	C10	C19	122.137	C18	C17	H29	120.187
C19	C20	H32	120.187	C20	C11	C21	122.137
C20	C19	H31	120.187	C21	C22	H34	120.187
C22	C12	C23	122.137	C22	C21	H33	120.187
C23	C24	H36	120.187	C24	C23	H35	120.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)