CCCBDB calculation results Page

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

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-921.767817
Energy at 298.15K
HF Energy	-921.767817
Nuclear repulsion energy	1844.387051

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at B1B95/TZVP

A	B	C
0.01130	0.01130	0.00565

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

Geometric Data calculated at B1B95/TZVP

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.417
C2	1.227	0.708
C3	1.227	-0.708
C4	0.000	-1.417
C5	-1.227	-0.708
C6	-1.227	0.708
C7	0.000	2.825
C8	2.447	1.413
C9	2.447	-1.413
C10	0.000	-2.825
C11	-2.447	-1.413
C12	-2.447	1.413
C13	1.239	3.507
C14	2.418	2.826
C15	3.657	0.680
C16	3.657	-0.680
C17	2.418	-2.826
C18	1.239	-3.507
C19	-1.239	-3.507
C20	-2.418	-2.826
C21	-3.657	-0.680
C22	-3.657	0.680
C23	-2.418	2.826
C24	-1.239	3.507
H25	1.235	4.589
H26	3.357	3.364
H27	4.592	1.225
H28	4.592	-1.225
H29	3.357	-3.364
H30	1.235	-4.589
H31	-1.235	-4.589
H32	-3.357	-3.364
H33	-4.592	-1.225
H34	-4.592	1.225
H35	-3.357	3.364
H36	-1.235	4.589

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		1.4168	2.4540	2.8336	2.4540	1.4168	1.4082	2.4465	3.7404	4.2418	3.7404	2.4465	2.4297	2.7985	3.7300	4.2153	4.8837	5.0772	5.0772	4.8837	4.2153	3.7300	2.7985	2.4297	3.4040	3.8806	4.5956	5.2975	5.8415	6.1315	6.1315	5.8415	5.2975	4.5956	3.8806	3.4040
C2	1.4168		1.4168	2.4540	2.8336	2.4540	2.4465	1.4082	2.4465	3.7404	4.2418	3.7404	2.7985	2.4297	2.4297	2.7985	3.7300	4.2153	4.8837	5.0772	5.0772	4.8837	4.2153	3.7300	3.8806	3.4040	3.4040	3.8806	4.5956	5.2975	5.8415	6.1315	6.1315	5.8415	5.2975	4.5956
C3	2.4540	1.4168		1.4168	2.4540	2.8336	3.7404	2.4465	1.4082	2.4465	3.7404	4.2418	4.2153	3.7300	2.7985	2.4297	2.4297	2.7985	3.7300	4.2153	4.8837	5.0772	5.0772	4.8837	5.2975	4.5956	3.8806	3.4040	3.4040	3.8806	4.5956	5.2975	5.8415	6.1315	6.1315	5.8415
C4	2.8336	2.4540	1.4168		1.4168	2.4540	4.2418	3.7404	2.4465	1.4082	2.4465	3.7404	5.0772	4.8837	4.2153	3.7300	2.7985	2.4297	2.4297	2.7985	3.7300	4.2153	4.8837	5.0772	6.1315	5.8415	5.2975	4.5956	3.8806	3.4040	3.4040	3.8806	4.5956	5.2975	5.8415	6.1315
C5	2.4540	2.8336	2.4540	1.4168		1.4168	3.7404	4.2418	3.7404	2.4465	1.4082	2.4465	4.8837	5.0772	5.0772	4.8837	4.2153	3.7300	2.7985	2.4297	2.4297	2.7985	3.7300	4.2153	5.8415	6.1315	6.1315	5.8415	5.2975	4.5956	3.8806	3.4040	3.4040	3.8806	4.5956	5.2975
C6	1.4168	2.4540	2.8336	2.4540	1.4168		2.4465	3.7404	4.2418	3.7404	2.4465	1.4082	3.7300	4.2153	4.8837	5.0772	5.0772	4.8837	4.2153	3.7300	2.7985	2.4297	2.4297	2.7985	4.5956	5.2975	5.8415	6.1315	6.1315	5.8415	5.2975	4.5956	3.8806	3.4040	3.4040	3.8806
C7	1.4082	2.4465	3.7404	4.2418	3.7404	2.4465		2.8250	4.8931	5.6500	4.8931	2.8250	1.4143	2.4176	4.2391	5.0654	6.1469	6.4520	6.4520	6.1469	5.0654	4.2391	2.4176	1.4143	2.1532	3.3998	4.8623	6.1227	7.0406	7.5162	7.5162	7.0406	6.1227	4.8623	3.3998	2.1532
C8	2.4465	1.4082	2.4465	3.7404	4.2418	3.7404	2.8250		2.8250	4.8931	5.6500	4.8931	2.4176	1.4143	1.4143	2.4176	4.2391	5.0654	6.1469	6.4520	6.4520	6.1469	5.0654	4.2391	3.3998	2.1532	2.1532	3.3998	4.8623	6.1227	7.0406	7.5162	7.5162	7.0406	6.1227	4.8623
C9	3.7404	2.4465	1.4082	2.4465	3.7404	4.2418	4.8931	2.8250		2.8250	4.8931	5.6500	5.0654	4.2391	2.4176	1.4143	1.4143	2.4176	4.2391	5.0654	6.1469	6.4520	6.4520	6.1469	6.1227	4.8623	3.3998	2.1532	2.1532	3.3998	4.8623	6.1227	7.0406	7.5162	7.5162	7.0406
C10	4.2418	3.7404	2.4465	1.4082	2.4465	3.7404	5.6500	4.8931	2.8250		2.8250	4.8931	6.4520	6.1469	5.0654	4.2391	2.4176	1.4143	1.4143	2.4176	4.2391	5.0654	6.1469	6.4520	7.5162	7.0406	6.1227	4.8623	3.3998	2.1532	2.1532	3.3998	4.8623	6.1227	7.0406	7.5162
C11	3.7404	4.2418	3.7404	2.4465	1.4082	2.4465	4.8931	5.6500	4.8931	2.8250		2.8250	6.1469	6.4520	6.4520	6.1469	5.0654	4.2391	2.4176	1.4143	1.4143	2.4176	4.2391	5.0654	7.0406	7.5162	7.5162	7.0406	6.1227	4.8623	3.3998	2.1532	2.1532	3.3998	4.8623	6.1227
C12	2.4465	3.7404	4.2418	3.7404	2.4465	1.4082	2.8250	4.8931	5.6500	4.8931	2.8250		4.2391	5.0654	6.1469	6.4520	6.4520	6.1469	5.0654	4.2391	2.4176	1.4143	1.4143	2.4176	4.8623	6.1227	7.0406	7.5162	7.5162	7.0406	6.1227	4.8623	3.3998	2.1532	2.1532	3.3998
C13	2.4297	2.7985	4.2153	5.0772	4.8837	3.7300	1.4143	2.4176	5.0654	6.4520	6.1469	4.2391		1.3608	3.7194	4.8351	6.4421	7.0138	7.4387	7.3132	6.4421	5.6530	3.7194	2.4781	1.0821	2.1227	4.0553	5.7994	7.1897	8.0960	8.4654	8.2661	7.5093	6.2612	4.5981	2.7001
C14	2.7985	2.4297	3.7300	4.8837	5.0772	4.2153	2.4176	1.4143	4.2391	6.1469	6.4520	5.0654	1.3608		2.4781	3.7194	5.6530	6.4421	7.3132	7.4387	7.0138	6.4421	4.8351	3.7194	2.1227	1.0821	2.7001	4.5981	6.2612	7.5093	8.2661	8.4654	8.0960	7.1897	5.7994	4.0553
C15	3.7300	2.4297	2.7985	4.2153	5.0772	4.8837	4.2391	1.4143	2.4176	5.0654	6.4520	6.1469	3.7194	2.4781		1.3608	3.7194	4.8351	6.4421	7.0138	7.4387	7.3132	6.4421	5.6530	4.5981	2.7001	1.0821	2.1227	4.0553	5.7994	7.1897	8.0960	8.4654	8.2661	7.5093	6.2612
C16	4.2153	2.7985	2.4297	3.7300	4.8837	5.0772	5.0654	2.4176	1.4143	4.2391	6.1469	6.4520	4.8351	3.7194	1.3608		2.4781	3.7194	5.6530	6.4421	7.3132	7.4387	7.0138	6.4421	5.7994	4.0553	2.1227	1.0821	2.7001	4.5981	6.2612	7.5093	8.2661	8.4654	8.0960	7.1897
C17	4.8837	3.7300	2.4297	2.7985	4.2153	5.0772	6.1469	4.2391	1.4143	2.4176	5.0654	6.4520	6.4421	5.6530	3.7194	2.4781		1.3608	3.7194	4.8351	6.4421	7.0138	7.4387	7.3132	7.5093	6.2612	4.5981	2.7001	1.0821	2.1227	4.0553	5.7994	7.1897	8.0960	8.4654	8.2661
C18	5.0772	4.2153	2.7985	2.4297	3.7300	4.8837	6.4520	5.0654	2.4176	1.4143	4.2391	6.1469	7.0138	6.4421	4.8351	3.7194	1.3608		2.4781	3.7194	5.6530	6.4421	7.3132	7.4387	8.0960	7.1897	5.7994	4.0553	2.1227	1.0821	2.7001	4.5981	6.2612	7.5093	8.2661	8.4654
C19	5.0772	4.8837	3.7300	2.4297	2.7985	4.2153	6.4520	6.1469	4.2391	1.4143	2.4176	5.0654	7.4387	7.3132	6.4421	5.6530	3.7194	2.4781		1.3608	3.7194	4.8351	6.4421	7.0138	8.4654	8.2661	7.5093	6.2612	4.5981	2.7001	1.0821	2.1227	4.0553	5.7994	7.1897	8.0960
C20	4.8837	5.0772	4.2153	2.7985	2.4297	3.7300	6.1469	6.4520	5.0654	2.4176	1.4143	4.2391	7.3132	7.4387	7.0138	6.4421	4.8351	3.7194	1.3608		2.4781	3.7194	5.6530	6.4421	8.2661	8.4654	8.0960	7.1897	5.7994	4.0553	2.1227	1.0821	2.7001	4.5981	6.2612	7.5093
C21	4.2153	5.0772	4.8837	3.7300	2.4297	2.7985	5.0654	6.4520	6.1469	4.2391	1.4143	2.4176	6.4421	7.0138	7.4387	7.3132	6.4421	5.6530	3.7194	2.4781		1.3608	3.7194	4.8351	7.1897	8.0960	8.4654	8.2661	7.5093	6.2612	4.5981	2.7001	1.0821	2.1227	4.0553	5.7994
C22	3.7300	4.8837	5.0772	4.2153	2.7985	2.4297	4.2391	6.1469	6.4520	5.0654	2.4176	1.4143	5.6530	6.4421	7.3132	7.4387	7.0138	6.4421	4.8351	3.7194	1.3608		2.4781	3.7194	6.2612	7.5093	8.2661	8.4654	8.0960	7.1897	5.7994	4.0553	2.1227	1.0821	2.7001	4.5981
C23	2.7985	4.2153	5.0772	4.8837	3.7300	2.4297	2.4176	5.0654	6.4520	6.1469	4.2391	1.4143	3.7194	4.8351	6.4421	7.0138	7.4387	7.3132	6.4421	5.6530	3.7194	2.4781		1.3608	4.0553	5.7994	7.1897	8.0960	8.4654	8.2661	7.5093	6.2612	4.5981	2.7001	1.0821	2.1227
C24	2.4297	3.7300	4.8837	5.0772	4.2153	2.7985	1.4143	4.2391	6.1469	6.4520	5.0654	2.4176	2.4781	3.7194	5.6530	6.4421	7.3132	7.4387	7.0138	6.4421	4.8351	3.7194	1.3608		2.7001	4.5981	6.2612	7.5093	8.2661	8.4654	8.0960	7.1897	5.7994	4.0553	2.1227	1.0821
H25	3.4040	3.8806	5.2975	6.1315	5.8415	4.5956	2.1532	3.3998	6.1227	7.5162	7.0406	4.8623	1.0821	2.1227	4.5981	5.7994	7.5093	8.0960	8.4654	8.2661	7.1897	6.2612	4.0553	2.7001		2.4505	4.7522	6.7138	8.2311	9.1781	9.5045	9.1832	8.2311	6.7276	4.7522	2.4694
H26	3.8806	3.4040	4.5956	5.8415	6.1315	5.2975	3.3998	2.1532	4.8623	7.0406	7.5162	6.1227	2.1227	1.0821	2.7001	4.0553	6.2612	7.1897	8.2661	8.4654	8.0960	7.5093	5.7994	4.5981	2.4505		2.4694	4.7522	6.7276	8.2311	9.1832	9.5045	9.1781	8.2311	6.7138	4.7522
H27	4.5956	3.4040	3.8806	5.2975	6.1315	5.8415	4.8623	2.1532	3.3998	6.1227	7.5162	7.0406	4.0553	2.7001	1.0821	2.1227	4.5981	5.7994	7.5093	8.0960	8.4654	8.2661	7.1897	6.2612	4.7522	2.4694		2.4505	4.7522	6.7138	8.2311	9.1781	9.5045	9.1832	8.2311	6.7276
H28	5.2975	3.8806	3.4040	4.5956	5.8415	6.1315	6.1227	3.3998	2.1532	4.8623	7.0406	7.5162	5.7994	4.5981	2.1227	1.0821	2.7001	4.0553	6.2612	7.1897	8.2661	8.4654	8.0960	7.5093	6.7138	4.7522	2.4505		2.4694	4.7522	6.7276	8.2311	9.1832	9.5045	9.1781	8.2311
H29	5.8415	4.5956	3.4040	3.8806	5.2975	6.1315	7.0406	4.8623	2.1532	3.3998	6.1227	7.5162	7.1897	6.2612	4.0553	2.7001	1.0821	2.1227	4.5981	5.7994	7.5093	8.0960	8.4654	8.2661	8.2311	6.7276	4.7522	2.4694		2.4505	4.7522	6.7138	8.2311	9.1781	9.5045	9.1832
H30	6.1315	5.2975	3.8806	3.4040	4.5956	5.8415	7.5162	6.1227	3.3998	2.1532	4.8623	7.0406	8.0960	7.5093	5.7994	4.5981	2.1227	1.0821	2.7001	4.0553	6.2612	7.1897	8.2661	8.4654	9.1781	8.2311	6.7138	4.7522	2.4505		2.4694	4.7522	6.7276	8.2311	9.1832	9.5045
H31	6.1315	5.8415	4.5956	3.4040	3.8806	5.2975	7.5162	7.0406	4.8623	2.1532	3.3998	6.1227	8.4654	8.2661	7.1897	6.2612	4.0553	2.7001	1.0821	2.1227	4.5981	5.7994	7.5093	8.0960	9.5045	9.1832	8.2311	6.7276	4.7522	2.4694		2.4505	4.7522	6.7138	8.2311	9.1781
H32	5.8415	6.1315	5.2975	3.8806	3.4040	4.5956	7.0406	7.5162	6.1227	3.3998	2.1532	4.8623	8.2661	8.4654	8.0960	7.5093	5.7994	4.5981	2.1227	1.0821	2.7001	4.0553	6.2612	7.1897	9.1832	9.5045	9.1781	8.2311	6.7138	4.7522	2.4505		2.4694	4.7522	6.7276	8.2311
H33	5.2975	6.1315	5.8415	4.5956	3.4040	3.8806	6.1227	7.5162	7.0406	4.8623	2.1532	3.3998	7.5093	8.0960	8.4654	8.2661	7.1897	6.2612	4.0553	2.7001	1.0821	2.1227	4.5981	5.7994	8.2311	9.1781	9.5045	9.1832	8.2311	6.7276	4.7522	2.4694		2.4505	4.7522	6.7138
H34	4.5956	5.8415	6.1315	5.2975	3.8806	3.4040	4.8623	7.0406	7.5162	6.1227	3.3998	2.1532	6.2612	7.1897	8.2661	8.4654	8.0960	7.5093	5.7994	4.5981	2.1227	1.0821	2.7001	4.0553	6.7276	8.2311	9.1832	9.5045	9.1781	8.2311	6.7138	4.7522	2.4505		2.4694	4.7522
H35	3.8806	5.2975	6.1315	5.8415	4.5956	3.4040	3.3998	6.1227	7.5162	7.0406	4.8623	2.1532	4.5981	5.7994	7.5093	8.0960	8.4654	8.2661	7.1897	6.2612	4.0553	2.7001	1.0821	2.1227	4.7522	6.7138	8.2311	9.1781	9.5045	9.1832	8.2311	6.7276	4.7522	2.4694		2.4505
H36	3.4040	4.5956	5.8415	6.1315	5.2975	3.8806	2.1532	4.8623	7.0406	7.5162	6.1227	3.3998	2.7001	4.0553	6.2612	7.1897	8.2661	8.4654	8.0960	7.5093	5.7994	4.5981	2.1227	1.0821	2.4694	4.7522	6.7276	8.2311	9.1832	9.5045	9.1781	8.2311	6.7138	4.7522	2.4505

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	118.826	C1	C7	C24	118.826
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.826	C2	C8	C15	118.826
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.826
C3	C9	C17	118.826	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.826	C4	C10	C19	118.826
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.826	C5	C11	C21	118.826
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.826	C6	C12	C23	118.826
C7	C13	C14	121.174	C7	C13	H25	118.596
C7	C24	C23	121.174	C7	C24	H36	118.596
C8	C14	C13	121.174	C8	C14	H26	118.596
C8	C15	C16	121.174	C8	C15	H27	118.596
C9	C16	C15	121.174	C9	C16	H28	118.596
C9	C17	C18	121.174	C9	C17	H29	118.596
C10	C18	C17	121.174	C10	C18	H30	118.596
C10	C19	C20	121.174	C10	C19	H31	118.596
C11	C20	C19	121.174	C11	C20	H32	118.596
C11	C21	C22	121.174	C11	C21	H33	118.596
C12	C22	C21	121.174	C12	C22	H34	118.596
C12	C23	C24	121.174	C12	C23	H35	118.596
C13	C7	C24	122.348	C13	C14	H26	120.229
C14	C8	C15	122.348	C14	C13	H25	120.229
C15	C16	H28	120.229	C16	C9	C17	122.348
C16	C15	H27	120.229	C17	C18	H30	120.229
C18	C10	C19	122.348	C18	C17	H29	120.229
C19	C20	H32	120.229	C20	C11	C21	122.348
C20	C19	H31	120.229	C21	C22	H34	120.229
C22	C12	C23	122.348	C22	C21	H33	120.229
C23	C24	H36	120.229	C24	C23	H35	120.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	0.170
3	C	0.170
4	C	0.164
5	C	0.170
6	C	0.170
7	C	-0.010
8	C	-0.016
9	C	-0.016
10	C	-0.010
11	C	-0.016
12	C	-0.016
13	C	-0.186
14	C	-0.182
15	C	-0.182
16	C	-0.182
17	C	-0.182
18	C	-0.186
19	C	-0.186
20	C	-0.182
21	C	-0.182
22	C	-0.182
23	C	-0.182
24	C	-0.186
25	H	0.106
26	H	0.106
27	H	0.106
28	H	0.106
29	H	0.106
30	H	0.106
31	H	0.106
32	H	0.106
33	H	0.106
34	H	0.106
35	H	0.106
36	H	0.106

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-116.553	0.000	0.000
y	0.000	-116.555	0.000
z	0.000	0.000	-144.263

Traceless
	x	y	z
x	13.856	0.000	0.000
y	0.000	13.853	0.000
z	0.000	0.000	-27.709

Polar
3z²-r²	-55.419
x²-y²	0.002
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	55.258	0.000	0.000
y	0.000	55.257	0.000
z	0.000	0.000	16.832

<r²> (average value of r²) Å²

<r²>	1705.164
(<r²>)^1/2	41.294

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)