All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-921.551795
Energy at 298.15K
HF Energy	-921.551795
Nuclear repulsion energy	1838.243279

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 B1B95/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**

A	B	C
0.01122	0.01122	0.00561

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.421	0.000
C2	1.231	0.711	0.000
C3	1.231	-0.711	0.000
C4	0.000	-1.421	0.000
C5	-1.231	-0.711	0.000
C6	-1.231	0.711	0.000
C7	0.000	2.834	0.000
C8	2.455	1.417	0.000
C9	2.455	-1.417	0.000
C10	0.000	-2.834	0.000
C11	-2.455	-1.417	0.000
C12	-2.455	1.417	0.000
C13	1.243	3.519	0.000
C14	2.426	2.836	0.000
C15	3.669	0.683	0.000
C16	3.669	-0.683	0.000
C17	2.426	-2.836	0.000
C18	1.243	-3.519	0.000
C19	-1.243	-3.519	0.000
C20	-2.426	-2.836	0.000
C21	-3.669	-0.683	0.000
C22	-3.669	0.683	0.000
C23	-2.426	2.836	0.000
C24	-1.243	3.519	0.000
H25	1.239	4.604	0.000
H26	3.368	3.375	0.000
H27	4.606	1.229	0.000
H28	4.606	-1.229	0.000
H29	3.368	-3.375	0.000
H30	1.239	-4.604	0.000
H31	-1.239	-4.604	0.000
H32	-3.368	-3.375	0.000
H33	-4.606	-1.229	0.000
H34	-4.606	1.229	0.000
H35	-3.368	3.375	0.000
H36	-1.239	4.604	0.000

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		1.4213	2.4617	2.8425	2.4617	1.4213	1.4131	2.4547	3.7526	4.2557	3.7526	2.4547	2.4381	2.8084	3.7423	4.2296	4.8997	5.0941	5.0941	4.8997	4.2296	3.7423	2.8084	2.4381	3.4151	3.8932	4.6103	5.3144	5.8602	6.1510	6.1510	5.8602	5.3144	4.6103	3.8932	3.4151
C2	1.4213		1.4213	2.4617	2.8425	2.4617	2.4547	1.4131	2.4547	3.7526	4.2557	3.7526	2.8084	2.4381	2.4381	2.8084	3.7423	4.2296	4.8997	5.0941	5.0941	4.8997	4.2296	3.7423	3.8932	3.4151	3.4151	3.8932	4.6103	5.3144	5.8602	6.1510	6.1510	5.8602	5.3144	4.6103
C3	2.4617	1.4213		1.4213	2.4617	2.8425	3.7526	2.4547	1.4131	2.4547	3.7526	4.2557	4.2296	3.7423	2.8084	2.4381	2.4381	2.8084	3.7423	4.2296	4.8997	5.0941	5.0941	4.8997	5.3144	4.6103	3.8932	3.4151	3.4151	3.8932	4.6103	5.3144	5.8602	6.1510	6.1510	5.8602
C4	2.8425	2.4617	1.4213		1.4213	2.4617	4.2557	3.7526	2.4547	1.4131	2.4547	3.7526	5.0941	4.8997	4.2296	3.7423	2.8084	2.4381	2.4381	2.8084	3.7423	4.2296	4.8997	5.0941	6.1510	5.8602	5.3144	4.6103	3.8932	3.4151	3.4151	3.8932	4.6103	5.3144	5.8602	6.1510
C5	2.4617	2.8425	2.4617	1.4213		1.4213	3.7526	4.2557	3.7526	2.4547	1.4131	2.4547	4.8997	5.0941	5.0941	4.8997	4.2296	3.7423	2.8084	2.4381	2.4381	2.8084	3.7423	4.2296	5.8602	6.1510	6.1510	5.8602	5.3144	4.6103	3.8932	3.4151	3.4151	3.8932	4.6103	5.3144
C6	1.4213	2.4617	2.8425	2.4617	1.4213		2.4547	3.7526	4.2557	3.7526	2.4547	1.4131	3.7423	4.2296	4.8997	5.0941	5.0941	4.8997	4.2296	3.7423	2.8084	2.4381	2.4381	2.8084	4.6103	5.3144	5.8602	6.1510	6.1510	5.8602	5.3144	4.6103	3.8932	3.4151	3.4151	3.8932
C7	1.4131	2.4547	3.7526	4.2557	3.7526	2.4547		2.8344	4.9093	5.6688	4.9093	2.8344	1.4187	2.4263	4.2529	5.0828	6.1673	6.4738	6.4738	6.1673	5.0828	4.2529	2.4263	1.4187	2.1599	3.4107	4.8780	6.1425	7.0635	7.5406	7.5406	7.0635	6.1425	4.8780	3.4107	2.1599
C8	2.4547	1.4131	2.4547	3.7526	4.2557	3.7526	2.8344		2.8344	4.9093	5.6688	4.9093	2.4263	1.4187	1.4187	2.4263	4.2529	5.0828	6.1673	6.4738	6.4738	6.1673	5.0828	4.2529	3.4107	2.1599	2.1599	3.4107	4.8780	6.1425	7.0635	7.5406	7.5406	7.0635	6.1425	4.8780
C9	3.7526	2.4547	1.4131	2.4547	3.7526	4.2557	4.9093	2.8344		2.8344	4.9093	5.6688	5.0828	4.2529	2.4263	1.4187	1.4187	2.4263	4.2529	5.0828	6.1673	6.4738	6.4738	6.1673	6.1425	4.8780	3.4107	2.1599	2.1599	3.4107	4.8780	6.1425	7.0635	7.5406	7.5406	7.0635
C10	4.2557	3.7526	2.4547	1.4131	2.4547	3.7526	5.6688	4.9093	2.8344		2.8344	4.9093	6.4738	6.1673	5.0828	4.2529	2.4263	1.4187	1.4187	2.4263	4.2529	5.0828	6.1673	6.4738	7.5406	7.0635	6.1425	4.8780	3.4107	2.1599	2.1599	3.4107	4.8780	6.1425	7.0635	7.5406
C11	3.7526	4.2557	3.7526	2.4547	1.4131	2.4547	4.9093	5.6688	4.9093	2.8344		2.8344	6.1673	6.4738	6.4738	6.1673	5.0828	4.2529	2.4263	1.4187	1.4187	2.4263	4.2529	5.0828	7.0635	7.5406	7.5406	7.0635	6.1425	4.8780	3.4107	2.1599	2.1599	3.4107	4.8780	6.1425
C12	2.4547	3.7526	4.2557	3.7526	2.4547	1.4131	2.8344	4.9093	5.6688	4.9093	2.8344		4.2529	5.0828	6.1673	6.4738	6.4738	6.1673	5.0828	4.2529	2.4263	1.4187	1.4187	2.4263	4.8780	6.1425	7.0635	7.5406	7.5406	7.0635	6.1425	4.8780	3.4107	2.1599	2.1599	3.4107
C13	2.4381	2.8084	4.2296	5.0941	4.8997	3.7423	1.4187	2.4263	5.0828	6.4738	6.1673	4.2529		1.3668	3.7319	4.8525	6.4639	7.0380	7.4638	7.3376	6.4639	5.6712	3.7319	2.4851	1.0848	2.1300	4.0692	5.8189	7.2137	8.1228	8.4933	8.2931	7.5335	6.2812	4.6124	2.7080
C14	2.8084	2.4381	3.7423	4.8997	5.0941	4.2296	2.4263	1.4187	4.2529	6.1673	6.4738	5.0828	1.3668		2.4851	3.7319	5.6712	6.4639	7.3376	7.4638	7.0380	6.4639	4.8525	3.7319	2.1300	1.0848	2.7080	4.6124	6.2812	7.5335	8.2931	8.4933	8.1228	7.2137	5.8189	4.0692
C15	3.7423	2.4381	2.8084	4.2296	5.0941	4.8997	4.2529	1.4187	2.4263	5.0828	6.4738	6.1673	3.7319	2.4851		1.3668	3.7319	4.8525	6.4639	7.0380	7.4638	7.3376	6.4639	5.6712	4.6124	2.7080	1.0848	2.1300	4.0692	5.8189	7.2137	8.1228	8.4933	8.2931	7.5335	6.2812
C16	4.2296	2.8084	2.4381	3.7423	4.8997	5.0941	5.0828	2.4263	1.4187	4.2529	6.1673	6.4738	4.8525	3.7319	1.3668		2.4851	3.7319	5.6712	6.4639	7.3376	7.4638	7.0380	6.4639	5.8189	4.0692	2.1300	1.0848	2.7080	4.6124	6.2812	7.5335	8.2931	8.4933	8.1228	7.2137
C17	4.8997	3.7423	2.4381	2.8084	4.2296	5.0941	6.1673	4.2529	1.4187	2.4263	5.0828	6.4738	6.4639	5.6712	3.7319	2.4851		1.3668	3.7319	4.8525	6.4639	7.0380	7.4638	7.3376	7.5335	6.2812	4.6124	2.7080	1.0848	2.1300	4.0692	5.8189	7.2137	8.1228	8.4933	8.2931
C18	5.0941	4.2296	2.8084	2.4381	3.7423	4.8997	6.4738	5.0828	2.4263	1.4187	4.2529	6.1673	7.0380	6.4639	4.8525	3.7319	1.3668		2.4851	3.7319	5.6712	6.4639	7.3376	7.4638	8.1228	7.2137	5.8189	4.0692	2.1300	1.0848	2.7080	4.6124	6.2812	7.5335	8.2931	8.4933
C19	5.0941	4.8997	3.7423	2.4381	2.8084	4.2296	6.4738	6.1673	4.2529	1.4187	2.4263	5.0828	7.4638	7.3376	6.4639	5.6712	3.7319	2.4851		1.3668	3.7319	4.8525	6.4639	7.0380	8.4933	8.2931	7.5335	6.2812	4.6124	2.7080	1.0848	2.1300	4.0692	5.8189	7.2137	8.1228
C20	4.8997	5.0941	4.2296	2.8084	2.4381	3.7423	6.1673	6.4738	5.0828	2.4263	1.4187	4.2529	7.3376	7.4638	7.0380	6.4639	4.8525	3.7319	1.3668		2.4851	3.7319	5.6712	6.4639	8.2931	8.4933	8.1228	7.2137	5.8189	4.0692	2.1300	1.0848	2.7080	4.6124	6.2812	7.5335
C21	4.2296	5.0941	4.8997	3.7423	2.4381	2.8084	5.0828	6.4738	6.1673	4.2529	1.4187	2.4263	6.4639	7.0380	7.4638	7.3376	6.4639	5.6712	3.7319	2.4851		1.3668	3.7319	4.8525	7.2137	8.1228	8.4933	8.2931	7.5335	6.2812	4.6124	2.7080	1.0848	2.1300	4.0692	5.8189
C22	3.7423	4.8997	5.0941	4.2296	2.8084	2.4381	4.2529	6.1673	6.4738	5.0828	2.4263	1.4187	5.6712	6.4639	7.3376	7.4638	7.0380	6.4639	4.8525	3.7319	1.3668		2.4851	3.7319	6.2812	7.5335	8.2931	8.4933	8.1228	7.2137	5.8189	4.0692	2.1300	1.0848	2.7080	4.6124
C23	2.8084	4.2296	5.0941	4.8997	3.7423	2.4381	2.4263	5.0828	6.4738	6.1673	4.2529	1.4187	3.7319	4.8525	6.4639	7.0380	7.4638	7.3376	6.4639	5.6712	3.7319	2.4851		1.3668	4.0692	5.8189	7.2137	8.1228	8.4933	8.2931	7.5335	6.2812	4.6124	2.7080	1.0848	2.1300
C24	2.4381	3.7423	4.8997	5.0941	4.2296	2.8084	1.4187	4.2529	6.1673	6.4738	5.0828	2.4263	2.4851	3.7319	5.6712	6.4639	7.3376	7.4638	7.0380	6.4639	4.8525	3.7319	1.3668		2.7080	4.6124	6.2812	7.5335	8.2931	8.4933	8.1228	7.2137	5.8189	4.0692	2.1300	1.0848
H25	3.4151	3.8932	5.3144	6.1510	5.8602	4.6103	2.1599	3.4107	6.1425	7.5406	7.0635	4.8780	1.0848	2.1300	4.6124	5.8189	7.5335	8.1228	8.4933	8.2931	7.2137	6.2812	4.0692	2.7080		2.4583	4.7675	6.7353	8.2576	9.2075	9.5350	9.2127	8.2576	6.7493	4.7675	2.4774
H26	3.8932	3.4151	4.6103	5.8602	6.1510	5.3144	3.4107	2.1599	4.8780	7.0635	7.5406	6.1425	2.1300	1.0848	2.7080	4.0692	6.2812	7.2137	8.2931	8.4933	8.1228	7.5335	5.8189	4.6124	2.4583		2.4774	4.7675	6.7493	8.2576	9.2127	9.5350	9.2075	8.2576	6.7353	4.7675
H27	4.6103	3.4151	3.8932	5.3144	6.1510	5.8602	4.8780	2.1599	3.4107	6.1425	7.5406	7.0635	4.0692	2.7080	1.0848	2.1300	4.6124	5.8189	7.5335	8.1228	8.4933	8.2931	7.2137	6.2812	4.7675	2.4774		2.4583	4.7675	6.7353	8.2576	9.2075	9.5350	9.2127	8.2576	6.7493
H28	5.3144	3.8932	3.4151	4.6103	5.8602	6.1510	6.1425	3.4107	2.1599	4.8780	7.0635	7.5406	5.8189	4.6124	2.1300	1.0848	2.7080	4.0692	6.2812	7.2137	8.2931	8.4933	8.1228	7.5335	6.7353	4.7675	2.4583		2.4774	4.7675	6.7493	8.2576	9.2127	9.5350	9.2075	8.2576
H29	5.8602	4.6103	3.4151	3.8932	5.3144	6.1510	7.0635	4.8780	2.1599	3.4107	6.1425	7.5406	7.2137	6.2812	4.0692	2.7080	1.0848	2.1300	4.6124	5.8189	7.5335	8.1228	8.4933	8.2931	8.2576	6.7493	4.7675	2.4774		2.4583	4.7675	6.7353	8.2576	9.2075	9.5350	9.2127
H30	6.1510	5.3144	3.8932	3.4151	4.6103	5.8602	7.5406	6.1425	3.4107	2.1599	4.8780	7.0635	8.1228	7.5335	5.8189	4.6124	2.1300	1.0848	2.7080	4.0692	6.2812	7.2137	8.2931	8.4933	9.2075	8.2576	6.7353	4.7675	2.4583		2.4774	4.7675	6.7493	8.2576	9.2127	9.5350
H31	6.1510	5.8602	4.6103	3.4151	3.8932	5.3144	7.5406	7.0635	4.8780	2.1599	3.4107	6.1425	8.4933	8.2931	7.2137	6.2812	4.0692	2.7080	1.0848	2.1300	4.6124	5.8189	7.5335	8.1228	9.5350	9.2127	8.2576	6.7493	4.7675	2.4774		2.4583	4.7675	6.7353	8.2576	9.2075
H32	5.8602	6.1510	5.3144	3.8932	3.4151	4.6103	7.0635	7.5406	6.1425	3.4107	2.1599	4.8780	8.2931	8.4933	8.1228	7.5335	5.8189	4.6124	2.1300	1.0848	2.7080	4.0692	6.2812	7.2137	9.2127	9.5350	9.2075	8.2576	6.7353	4.7675	2.4583		2.4774	4.7675	6.7493	8.2576
H33	5.3144	6.1510	5.8602	4.6103	3.4151	3.8932	6.1425	7.5406	7.0635	4.8780	2.1599	3.4107	7.5335	8.1228	8.4933	8.2931	7.2137	6.2812	4.0692	2.7080	1.0848	2.1300	4.6124	5.8189	8.2576	9.2075	9.5350	9.2127	8.2576	6.7493	4.7675	2.4774		2.4583	4.7675	6.7353
H34	4.6103	5.8602	6.1510	5.3144	3.8932	3.4151	4.8780	7.0635	7.5406	6.1425	3.4107	2.1599	6.2812	7.2137	8.2931	8.4933	8.1228	7.5335	5.8189	4.6124	2.1300	1.0848	2.7080	4.0692	6.7493	8.2576	9.2127	9.5350	9.2075	8.2576	6.7353	4.7675	2.4583		2.4774	4.7675
H35	3.8932	5.3144	6.1510	5.8602	4.6103	3.4151	3.4107	6.1425	7.5406	7.0635	4.8780	2.1599	4.6124	5.8189	7.5335	8.1228	8.4933	8.2931	7.2137	6.2812	4.0692	2.7080	1.0848	2.1300	4.7675	6.7353	8.2576	9.2075	9.5350	9.2127	8.2576	6.7493	4.7675	2.4774		2.4583
H36	3.4151	4.6103	5.8602	6.1510	5.3144	3.8932	2.1599	4.8780	7.0635	7.5406	6.1425	3.4107	2.7080	4.0692	6.2812	7.2137	8.2931	8.4933	8.1228	7.5335	5.8189	4.6124	2.1300	1.0848	2.4774	4.7675	6.7493	8.2576	9.2127	9.5350	9.2075	8.2576	6.7353	4.7675	2.4583

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	118.853		C1	C7	C24	118.853
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.853		C2	C8	C15	118.853
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.853
C3	C9	C17	118.853		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.853		C4	C10	C19	118.853
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.853		C5	C11	C21	118.853
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.853		C6	C12	C23	118.853
C7	C13	C14	121.147		C7	C13	H25	118.650
C7	C24	C23	121.147		C7	C24	H36	118.650
C8	C14	C13	121.147		C8	C14	H26	118.650
C8	C15	C16	121.147		C8	C15	H27	118.650
C9	C16	C15	121.147		C9	C16	H28	118.650
C9	C17	C18	121.147		C9	C17	H29	118.650
C10	C18	C17	121.147		C10	C18	H30	118.650
C10	C19	C20	121.147		C10	C19	H31	118.650
C11	C20	C19	121.147		C11	C20	H32	118.650
C11	C21	C22	121.147		C11	C21	H33	118.650
C12	C22	C21	121.147		C12	C22	H34	118.650
C12	C23	C24	121.147		C12	C23	H35	118.650
C13	C7	C24	122.294		C13	C14	H26	120.203
C14	C8	C15	122.294		C14	C13	H25	120.203
C15	C16	H28	120.203		C16	C9	C17	122.294
C16	C15	H27	120.203		C17	C18	H30	120.203
C18	C10	C19	122.294		C18	C17	H29	120.203
C19	C20	H32	120.203		C20	C11	C21	122.294
C20	C19	H31	120.203		C21	C22	H34	120.203
C22	C12	C23	122.294		C22	C21	H33	120.203
C23	C24	H36	120.203		C24	C23	H35	120.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.276
2	C	-0.117
3	C	-0.117
4	C	-0.276
5	C	-0.117
6	C	-0.117
7	C	0.470
8	C	0.352
9	C	0.352
10	C	0.470
11	C	0.352
12	C	0.352
13	C	-0.245
14	C	-0.251
15	C	-0.285
16	C	-0.285
17	C	-0.251
18	C	-0.245
19	C	-0.245
20	C	-0.251
21	C	-0.285
22	C	-0.285
23	C	-0.251
24	C	-0.245
25	H	0.150
26	H	0.150
27	H	0.150
28	H	0.150
29	H	0.150
30	H	0.150
31	H	0.150
32	H	0.150
33	H	0.150
34	H	0.150
35	H	0.150
36	H	0.150

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -116.853 0.000 0.000 y 0.000 -116.853 0.000 z 0.000 0.000 -144.912

Traceless   x y z x 14.029 0.000 0.000 y 0.000 14.030 0.000 z 0.000 0.000 -28.059

Polar 3z2-r2 -56.118 x2-y2 -0.001 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	56.354	0.000	0.000
y	0.000	56.349	0.000
z	0.000	0.000	17.407

<r²> (average value of r²) Ų

<r2>	1716.276
(<r2>)1/2	41.428