CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-920.912883
Energy at 298.15K
HF Energy	-919.898389
Nuclear repulsion energy	1830.963327

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*

A	B	C
0.01113	0.01113	0.00557

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.427
C2	1.235	0.713
C3	1.235	-0.713
C4	0.000	-1.427
C5	-1.235	-0.713
C6	-1.235	0.713
C7	0.000	2.847
C8	2.466	1.424
C9	2.466	-1.424
C10	0.000	-2.847
C11	-2.466	-1.424
C12	-2.466	1.424
C13	1.247	3.533
C14	2.436	2.847
C15	3.683	0.687
C16	3.683	-0.687
C17	2.436	-2.847
C18	1.247	-3.533
C19	-1.247	-3.533
C20	-2.436	-2.847
C21	-3.683	-0.687
C22	-3.683	0.687
C23	-2.436	2.847
C24	-1.247	3.533
H25	1.245	4.620
H26	3.379	3.388
H27	4.623	1.232
H28	4.623	-1.232
H29	3.379	-3.388
H30	1.245	-4.620
H31	-1.245	-4.620
H32	-3.379	-3.388
H33	-4.623	-1.232
H34	-4.623	1.232
H35	-3.379	3.388
H36	-1.245	4.620

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		1.4266	2.4709	2.8531	2.4709	1.4266	1.4208	2.4659	3.7688	4.2739	3.7688	2.4659	2.4480	2.8199	3.7569	4.2464	4.9188	5.1140	5.1140	4.9188	4.2464	3.7569	2.8199	2.4480	3.4272	3.9065	4.6272	5.3331	5.8815	6.1731	6.1731	5.8815	5.3331	4.6272	3.9065	3.4272
C2	1.4266		1.4266	2.4709	2.8531	2.4709	2.4659	1.4208	2.4659	3.7688	4.2739	3.7688	2.8199	2.4480	2.4480	2.8199	3.7569	4.2464	4.9188	5.1140	5.1140	4.9188	4.2464	3.7569	3.9065	3.4272	3.4272	3.9065	4.6272	5.3331	5.8815	6.1731	6.1731	5.8815	5.3331	4.6272
C3	2.4709	1.4266		1.4266	2.4709	2.8531	3.7688	2.4659	1.4208	2.4659	3.7688	4.2739	4.2464	3.7569	2.8199	2.4480	2.4480	2.8199	3.7569	4.2464	4.9188	5.1140	5.1140	4.9188	5.3331	4.6272	3.9065	3.4272	3.4272	3.9065	4.6272	5.3331	5.8815	6.1731	6.1731	5.8815
C4	2.8531	2.4709	1.4266		1.4266	2.4709	4.2739	3.7688	2.4659	1.4208	2.4659	3.7688	5.1140	4.9188	4.2464	3.7569	2.8199	2.4480	2.4480	2.8199	3.7569	4.2464	4.9188	5.1140	6.1731	5.8815	5.3331	4.6272	3.9065	3.4272	3.4272	3.9065	4.6272	5.3331	5.8815	6.1731
C5	2.4709	2.8531	2.4709	1.4266		1.4266	3.7688	4.2739	3.7688	2.4659	1.4208	2.4659	4.9188	5.1140	5.1140	4.9188	4.2464	3.7569	2.8199	2.4480	2.4480	2.8199	3.7569	4.2464	5.8815	6.1731	6.1731	5.8815	5.3331	4.6272	3.9065	3.4272	3.4272	3.9065	4.6272	5.3331
C6	1.4266	2.4709	2.8531	2.4709	1.4266		2.4659	3.7688	4.2739	3.7688	2.4659	1.4208	3.7569	4.2464	4.9188	5.1140	5.1140	4.9188	4.2464	3.7569	2.8199	2.4480	2.4480	2.8199	4.6272	5.3331	5.8815	6.1731	6.1731	5.8815	5.3331	4.6272	3.9065	3.4272	3.4272	3.9065
C7	1.4208	2.4659	3.7688	4.2739	3.7688	2.4659		2.8473	4.9317	5.6946	4.9317	2.8473	1.4232	2.4362	4.2703	5.1044	6.1932	6.5012	6.5012	6.1932	5.1044	4.2703	2.4362	1.4232	2.1657	3.4215	4.8971	6.1656	7.0915	7.5701	7.5701	7.0915	6.1656	4.8971	3.4215	2.1657
C8	2.4659	1.4208	2.4659	3.7688	4.2739	3.7688	2.8473		2.8473	4.9317	5.6946	4.9317	2.4362	1.4232	1.4232	2.4362	4.2703	5.1044	6.1932	6.5012	6.5012	6.1932	5.1044	4.2703	3.4215	2.1657	2.1657	3.4215	4.8971	6.1656	7.0915	7.5701	7.5701	7.0915	6.1656	4.8971
C9	3.7688	2.4659	1.4208	2.4659	3.7688	4.2739	4.9317	2.8473		2.8473	4.9317	5.6946	5.1044	4.2703	2.4362	1.4232	1.4232	2.4362	4.2703	5.1044	6.1932	6.5012	6.5012	6.1932	6.1656	4.8971	3.4215	2.1657	2.1657	3.4215	4.8971	6.1656	7.0915	7.5701	7.5701	7.0915
C10	4.2739	3.7688	2.4659	1.4208	2.4659	3.7688	5.6946	4.9317	2.8473		2.8473	4.9317	6.5012	6.1932	5.1044	4.2703	2.4362	1.4232	1.4232	2.4362	4.2703	5.1044	6.1932	6.5012	7.5701	7.0915	6.1656	4.8971	3.4215	2.1657	2.1657	3.4215	4.8971	6.1656	7.0915	7.5701
C11	3.7688	4.2739	3.7688	2.4659	1.4208	2.4659	4.9317	5.6946	4.9317	2.8473		2.8473	6.1932	6.5012	6.5012	6.1932	5.1044	4.2703	2.4362	1.4232	1.4232	2.4362	4.2703	5.1044	7.0915	7.5701	7.5701	7.0915	6.1656	4.8971	3.4215	2.1657	2.1657	3.4215	4.8971	6.1656
C12	2.4659	3.7688	4.2739	3.7688	2.4659	1.4208	2.8473	4.9317	5.6946	4.9317	2.8473		4.2703	5.1044	6.1932	6.5012	6.5012	6.1932	5.1044	4.2703	2.4362	1.4232	1.4232	2.4362	4.8971	6.1656	7.0915	7.5701	7.5701	7.0915	6.1656	4.8971	3.4215	2.1657	2.1657	3.4215
C13	2.4480	2.8199	4.2464	5.1140	4.9188	3.7569	1.4232	2.4362	5.1044	6.5012	6.1932	4.2703		1.3732	3.7467	4.8725	6.4895	7.0662	7.4935	7.3666	6.4895	5.6931	3.7467	2.4941	1.0867	2.1365	4.0856	5.8399	7.2416	8.1529	8.5251	8.3243	7.5608	6.3050	4.6279	2.7182
C14	2.8199	2.4480	3.7569	4.9188	5.1140	4.2464	2.4362	1.4232	4.2703	6.1932	6.5012	5.1044	1.3732		2.4941	3.7467	5.6931	6.4895	7.3666	7.4935	7.0662	6.4895	4.8725	3.7467	2.1365	1.0867	2.7182	4.6279	6.3050	7.5608	8.3243	8.5251	8.1529	7.2416	5.8400	4.0856
C15	3.7569	2.4480	2.8199	4.2464	5.1140	4.9188	4.2703	1.4232	2.4362	5.1044	6.5012	6.1932	3.7467	2.4941		1.3732	3.7467	4.8725	6.4895	7.0662	7.4935	7.3666	6.4895	5.6931	4.6279	2.7182	1.0867	2.1365	4.0856	5.8399	7.2416	8.1529	8.5251	8.3243	7.5608	6.3050
C16	4.2464	2.8199	2.4480	3.7569	4.9188	5.1140	5.1044	2.4362	1.4232	4.2703	6.1932	6.5012	4.8725	3.7467	1.3732		2.4941	3.7467	5.6931	6.4895	7.3666	7.4935	7.0662	6.4895	5.8399	4.0856	2.1365	1.0867	2.7182	4.6279	6.3050	7.5608	8.3243	8.5251	8.1529	7.2416
C17	4.9188	3.7569	2.4480	2.8199	4.2464	5.1140	6.1932	4.2703	1.4232	2.4362	5.1044	6.5012	6.4895	5.6931	3.7467	2.4941		1.3732	3.7467	4.8725	6.4895	7.0662	7.4935	7.3666	7.5608	6.3050	4.6279	2.7182	1.0867	2.1365	4.0856	5.8400	7.2416	8.1529	8.5251	8.3243
C18	5.1140	4.2464	2.8199	2.4480	3.7569	4.9188	6.5012	5.1044	2.4362	1.4232	4.2703	6.1932	7.0662	6.4895	4.8725	3.7467	1.3732		2.4941	3.7467	5.6931	6.4895	7.3666	7.4935	8.1529	7.2416	5.8399	4.0856	2.1365	1.0867	2.7182	4.6279	6.3050	7.5608	8.3243	8.5251
C19	5.1140	4.9188	3.7569	2.4480	2.8199	4.2464	6.5012	6.1932	4.2703	1.4232	2.4362	5.1044	7.4935	7.3666	6.4895	5.6931	3.7467	2.4941		1.3732	3.7467	4.8725	6.4895	7.0662	8.5251	8.3243	7.5608	6.3050	4.6279	2.7182	1.0867	2.1365	4.0856	5.8399	7.2416	8.1529
C20	4.9188	5.1140	4.2464	2.8199	2.4480	3.7569	6.1932	6.5012	5.1044	2.4362	1.4232	4.2703	7.3666	7.4935	7.0662	6.4895	4.8725	3.7467	1.3732		2.4941	3.7467	5.6931	6.4895	8.3243	8.5251	8.1529	7.2416	5.8400	4.0856	2.1365	1.0867	2.7182	4.6279	6.3050	7.5608
C21	4.2464	5.1140	4.9188	3.7569	2.4480	2.8199	5.1044	6.5012	6.1932	4.2703	1.4232	2.4362	6.4895	7.0662	7.4935	7.3666	6.4895	5.6931	3.7467	2.4941		1.3732	3.7467	4.8725	7.2416	8.1529	8.5251	8.3243	7.5608	6.3050	4.6279	2.7182	1.0867	2.1365	4.0856	5.8399
C22	3.7569	4.9188	5.1140	4.2464	2.8199	2.4480	4.2703	6.1932	6.5012	5.1044	2.4362	1.4232	5.6931	6.4895	7.3666	7.4935	7.0662	6.4895	4.8725	3.7467	1.3732		2.4941	3.7467	6.3050	7.5608	8.3243	8.5251	8.1529	7.2416	5.8399	4.0856	2.1365	1.0867	2.7182	4.6279
C23	2.8199	4.2464	5.1140	4.9188	3.7569	2.4480	2.4362	5.1044	6.5012	6.1932	4.2703	1.4232	3.7467	4.8725	6.4895	7.0662	7.4935	7.3666	6.4895	5.6931	3.7467	2.4941		1.3732	4.0856	5.8400	7.2416	8.1529	8.5251	8.3243	7.5608	6.3050	4.6279	2.7182	1.0867	2.1365
C24	2.4480	3.7569	4.9188	5.1140	4.2464	2.8199	1.4232	4.2703	6.1932	6.5012	5.1044	2.4362	2.4941	3.7467	5.6931	6.4895	7.3666	7.4935	7.0662	6.4895	4.8725	3.7467	1.3732		2.7182	4.6279	6.3050	7.5608	8.3243	8.5251	8.1529	7.2416	5.8399	4.0856	2.1365	1.0867
H25	3.4272	3.9065	5.3331	6.1731	5.8815	4.6272	2.1657	3.4215	6.1656	7.5701	7.0915	4.8971	1.0867	2.1365	4.6279	5.8399	7.5608	8.1529	8.5251	8.3243	7.2416	6.3050	4.0856	2.7182		2.4642	4.7845	6.7572	8.2869	9.2396	9.5689	9.2462	8.2869	6.7754	4.7845	2.4890
H26	3.9065	3.4272	4.6272	5.8815	6.1731	5.3331	3.4215	2.1657	4.8971	7.0915	7.5701	6.1656	2.1365	1.0867	2.7182	4.0856	6.3050	7.2416	8.3243	8.5251	8.1529	7.5608	5.8400	4.6279	2.4642		2.4890	4.7845	6.7754	8.2869	9.2462	9.5689	9.2396	8.2869	6.7572	4.7845
H27	4.6272	3.4272	3.9065	5.3331	6.1731	5.8815	4.8971	2.1657	3.4215	6.1656	7.5701	7.0915	4.0856	2.7182	1.0867	2.1365	4.6279	5.8399	7.5608	8.1529	8.5251	8.3243	7.2416	6.3050	4.7845	2.4890		2.4642	4.7845	6.7572	8.2869	9.2396	9.5689	9.2462	8.2869	6.7754
H28	5.3331	3.9065	3.4272	4.6272	5.8815	6.1731	6.1656	3.4215	2.1657	4.8971	7.0915	7.5701	5.8399	4.6279	2.1365	1.0867	2.7182	4.0856	6.3050	7.2416	8.3243	8.5251	8.1529	7.5608	6.7572	4.7845	2.4642		2.4890	4.7845	6.7754	8.2869	9.2462	9.5689	9.2396	8.2869
H29	5.8815	4.6272	3.4272	3.9065	5.3331	6.1731	7.0915	4.8971	2.1657	3.4215	6.1656	7.5701	7.2416	6.3050	4.0856	2.7182	1.0867	2.1365	4.6279	5.8400	7.5608	8.1529	8.5251	8.3243	8.2869	6.7754	4.7845	2.4890		2.4642	4.7845	6.7572	8.2869	9.2396	9.5689	9.2462
H30	6.1731	5.3331	3.9065	3.4272	4.6272	5.8815	7.5701	6.1656	3.4215	2.1657	4.8971	7.0915	8.1529	7.5608	5.8399	4.6279	2.1365	1.0867	2.7182	4.0856	6.3050	7.2416	8.3243	8.5251	9.2396	8.2869	6.7572	4.7845	2.4642		2.4890	4.7845	6.7754	8.2869	9.2462	9.5689
H31	6.1731	5.8815	4.6272	3.4272	3.9065	5.3331	7.5701	7.0915	4.8971	2.1657	3.4215	6.1656	8.5251	8.3243	7.2416	6.3050	4.0856	2.7182	1.0867	2.1365	4.6279	5.8399	7.5608	8.1529	9.5689	9.2462	8.2869	6.7754	4.7845	2.4890		2.4642	4.7845	6.7572	8.2869	9.2396
H32	5.8815	6.1731	5.3331	3.9065	3.4272	4.6272	7.0915	7.5701	6.1656	3.4215	2.1657	4.8971	8.3243	8.5251	8.1529	7.5608	5.8400	4.6279	2.1365	1.0867	2.7182	4.0856	6.3050	7.2416	9.2462	9.5689	9.2396	8.2869	6.7572	4.7845	2.4642		2.4890	4.7845	6.7754	8.2869
H33	5.3331	6.1731	5.8815	4.6272	3.4272	3.9065	6.1656	7.5701	7.0915	4.8971	2.1657	3.4215	7.5608	8.1529	8.5251	8.3243	7.2416	6.3050	4.0856	2.7182	1.0867	2.1365	4.6279	5.8399	8.2869	9.2396	9.5689	9.2462	8.2869	6.7754	4.7845	2.4890		2.4642	4.7845	6.7572
H34	4.6272	5.8815	6.1731	5.3331	3.9065	3.4272	4.8971	7.0915	7.5701	6.1656	3.4215	2.1657	6.3050	7.2416	8.3243	8.5251	8.1529	7.5608	5.8399	4.6279	2.1365	1.0867	2.7182	4.0856	6.7754	8.2869	9.2462	9.5689	9.2396	8.2869	6.7572	4.7845	2.4642		2.4890	4.7845
H35	3.9065	5.3331	6.1731	5.8815	4.6272	3.4272	3.4215	6.1656	7.5701	7.0915	4.8971	2.1657	4.6279	5.8400	7.5608	8.1529	8.5251	8.3243	7.2416	6.3050	4.0856	2.7182	1.0867	2.1365	4.7845	6.7572	8.2869	9.2396	9.5689	9.2462	8.2869	6.7754	4.7845	2.4890		2.4642
H36	3.4272	4.6272	5.8815	6.1731	5.3331	3.9065	2.1657	4.8971	7.0915	7.5701	6.1656	3.4215	2.7182	4.0856	6.3050	7.2416	8.3243	8.5251	8.1529	7.5608	5.8399	4.6279	2.1365	1.0867	2.4890	4.7845	6.7754	8.2869	9.2462	9.5689	9.2396	8.2869	6.7572	4.7845	2.4642

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	118.808	C1	C7	C24	118.808
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.808	C2	C8	C15	118.808
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.808
C3	C9	C17	118.808	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.808	C4	C10	C19	118.808
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.808	C5	C11	C21	118.808
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.808	C6	C12	C23	118.808
C7	C13	C14	121.192	C7	C13	H25	118.674
C7	C24	C23	121.192	C7	C24	H36	118.674
C8	C14	C13	121.192	C8	C14	H26	118.674
C8	C15	C16	121.192	C8	C15	H27	118.674
C9	C16	C15	121.192	C9	C16	H28	118.674
C9	C17	C18	121.192	C9	C17	H29	118.674
C10	C18	C17	121.192	C10	C18	H30	118.674
C10	C19	C20	121.192	C10	C19	H31	118.674
C11	C20	C19	121.192	C11	C20	H32	118.674
C11	C21	C22	121.192	C11	C21	H33	118.674
C12	C22	C21	121.192	C12	C22	H34	118.674
C12	C23	C24	121.192	C12	C23	H35	118.674
C13	C7	C24	122.384	C13	C14	H26	120.133
C14	C8	C15	122.384	C14	C13	H25	120.133
C15	C16	H28	120.133	C16	C9	C17	122.384
C16	C15	H27	120.133	C17	C18	H30	120.133
C18	C10	C19	122.384	C18	C17	H29	120.133
C19	C20	H32	120.133	C20	C11	C21	122.384
C20	C19	H31	120.133	C21	C22	H34	120.133
C22	C12	C23	122.384	C22	C21	H33	120.133
C23	C24	H36	120.133	C24	C23	H35	120.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.003
2	C	-0.003
3	C	-0.003
4	C	-0.003
5	C	-0.003
6	C	-0.003
7	C	0.110
8	C	0.110
9	C	0.110
10	C	0.110
11	C	0.110
12	C	0.110
13	C	-0.205
14	C	-0.205
15	C	-0.205
16	C	-0.205
17	C	-0.205
18	C	-0.205
19	C	-0.205
20	C	-0.205
21	C	-0.205
22	C	-0.205
23	C	-0.205
24	C	-0.205
25	H	0.151
26	H	0.151
27	H	0.151
28	H	0.151
29	H	0.151
30	H	0.151
31	H	0.151
32	H	0.151
33	H	0.151
34	H	0.151
35	H	0.151
36	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	53.269	0.000	0.000
y	0.000	53.269	0.000
z	0.000	0.000	10.211

<r²> (average value of r²) Å²

<r²>	1728.779
(<r²>)^1/2	41.579

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B2PLYP/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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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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All results from a given calculation for C24H12 (Coronene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)