All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-921.956565
Energy at 298.15K
HF Energy	-921.956565
Nuclear repulsion energy	1840.872074

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP

A	B	C
0.01125	0.01125	0.00563

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.419	0.000
C2	1.229	0.710	0.000
C3	1.229	-0.710	0.000
C4	0.000	-1.419	0.000
C5	-1.229	-0.710	0.000
C6	-1.229	0.710	0.000
C7	0.000	2.831	0.000
C8	2.452	1.416	0.000
C9	2.452	-1.416	0.000
C10	0.000	-2.831	0.000
C11	-2.452	-1.416	0.000
C12	-2.452	1.416	0.000
C13	1.241	3.514	0.000
C14	2.422	2.832	0.000
C15	3.663	0.682	0.000
C16	3.663	-0.682	0.000
C17	2.422	-2.832	0.000
C18	1.241	-3.514	0.000
C19	-1.241	-3.514	0.000
C20	-2.422	-2.832	0.000
C21	-3.663	-0.682	0.000
C22	-3.663	0.682	0.000
C23	-2.422	2.832	0.000
C24	-1.241	3.514	0.000
H25	1.238	4.597	0.000
H26	3.362	3.371	0.000
H27	4.601	1.226	0.000
H28	4.601	-1.226	0.000
H29	3.362	-3.371	0.000
H30	1.238	-4.597	0.000
H31	-1.238	-4.597	0.000
H32	-3.362	-3.371	0.000
H33	-4.601	-1.226	0.000
H34	-4.601	1.226	0.000
H35	-3.362	3.371	0.000
H36	-1.238	4.597	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		1.4194	2.4584	2.8388	2.4584	1.4194	1.4117	2.4518	3.7480	4.2504	3.7480	2.4518	2.4344	2.8039	3.7369	4.2232	4.8927	5.0867	5.0867	4.8927	4.2232	3.7369	2.8039	2.4344	3.4107	3.8876	4.6046	5.3070	5.8526	6.1428	6.1428	5.8526	5.3070	4.6046	3.8876	3.4107
C2	1.4194		1.4194	2.4584	2.8388	2.4584	2.4518	1.4117	2.4518	3.7480	4.2504	3.7480	2.8039	2.4344	2.4344	2.8039	3.7369	4.2232	4.8927	5.0867	5.0867	4.8927	4.2232	3.7369	3.8876	3.4107	3.4107	3.8876	4.6046	5.3070	5.8526	6.1428	6.1428	5.8526	5.3070	4.6046
C3	2.4584	1.4194		1.4194	2.4584	2.8388	3.7480	2.4518	1.4117	2.4518	3.7480	4.2504	4.2232	3.7369	2.8039	2.4344	2.4344	2.8039	3.7369	4.2232	4.8927	5.0867	5.0867	4.8927	5.3070	4.6046	3.8876	3.4107	3.4107	3.8876	4.6046	5.3070	5.8526	6.1428	6.1428	5.8526
C4	2.8388	2.4584	1.4194		1.4194	2.4584	4.2504	3.7480	2.4518	1.4117	2.4518	3.7480	5.0867	4.8927	4.2232	3.7369	2.8039	2.4344	2.4344	2.8039	3.7369	4.2232	4.8927	5.0867	6.1428	5.8526	5.3070	4.6046	3.8876	3.4107	3.4107	3.8876	4.6046	5.3070	5.8526	6.1428
C5	2.4584	2.8388	2.4584	1.4194		1.4194	3.7480	4.2504	3.7480	2.4518	1.4117	2.4518	4.8927	5.0867	5.0867	4.8927	4.2232	3.7369	2.8039	2.4344	2.4344	2.8039	3.7369	4.2232	5.8526	6.1428	6.1428	5.8526	5.3070	4.6046	3.8876	3.4107	3.4107	3.8876	4.6046	5.3070
C6	1.4194	2.4584	2.8388	2.4584	1.4194		2.4518	3.7480	4.2504	3.7480	2.4518	1.4117	3.7369	4.2232	4.8927	5.0867	5.0867	4.8927	4.2232	3.7369	2.8039	2.4344	2.4344	2.8039	4.6046	5.3070	5.8526	6.1428	6.1428	5.8526	5.3070	4.6046	3.8876	3.4107	3.4107	3.8876
C7	1.4117	2.4518	3.7480	4.2504	3.7480	2.4518		2.8310	4.9035	5.6621	4.9035	2.8310	1.4165	2.4222	4.2474	5.0755	6.1591	6.4648	6.4648	6.1591	5.0755	4.2474	2.4222	1.4165	2.1572	3.4053	4.8725	6.1340	7.0549	7.5309	7.5309	7.0549	6.1340	4.8725	3.4053	2.1572
C8	2.4518	1.4117	2.4518	3.7480	4.2504	3.7480	2.8310		2.8310	4.9035	5.6621	4.9035	2.4222	1.4165	1.4165	2.4222	4.2474	5.0755	6.1591	6.4648	6.4648	6.1591	5.0755	4.2474	3.4053	2.1572	2.1572	3.4053	4.8725	6.1340	7.0549	7.5309	7.5309	7.0549	6.1340	4.8725
C9	3.7480	2.4518	1.4117	2.4518	3.7480	4.2504	4.9035	2.8310		2.8310	4.9035	5.6621	5.0755	4.2474	2.4222	1.4165	1.4165	2.4222	4.2474	5.0755	6.1591	6.4648	6.4648	6.1591	6.1340	4.8725	3.4053	2.1572	2.1572	3.4053	4.8725	6.1340	7.0549	7.5309	7.5309	7.0549
C10	4.2504	3.7480	2.4518	1.4117	2.4518	3.7480	5.6621	4.9035	2.8310		2.8310	4.9035	6.4648	6.1591	5.0755	4.2474	2.4222	1.4165	1.4165	2.4222	4.2474	5.0755	6.1591	6.4648	7.5309	7.0549	6.1340	4.8725	3.4053	2.1572	2.1572	3.4053	4.8725	6.1340	7.0549	7.5309
C11	3.7480	4.2504	3.7480	2.4518	1.4117	2.4518	4.9035	5.6621	4.9035	2.8310		2.8310	6.1591	6.4648	6.4648	6.1591	5.0755	4.2474	2.4222	1.4165	1.4165	2.4222	4.2474	5.0755	7.0549	7.5309	7.5309	7.0549	6.1340	4.8725	3.4053	2.1572	2.1572	3.4053	4.8725	6.1340
C12	2.4518	3.7480	4.2504	3.7480	2.4518	1.4117	2.8310	4.9035	5.6621	4.9035	2.8310		4.2474	5.0755	6.1591	6.4648	6.4648	6.1591	5.0755	4.2474	2.4222	1.4165	1.4165	2.4222	4.8725	6.1340	7.0549	7.5309	7.5309	7.0549	6.1340	4.8725	3.4053	2.1572	2.1572	3.4053
C13	2.4344	2.8039	4.2232	5.0867	4.8927	3.7369	1.4165	2.4222	5.0755	6.4648	6.1591	4.2474		1.3636	3.7263	4.8443	6.4542	7.0270	7.4527	7.3269	6.4542	5.6635	3.7263	2.4825	1.0838	2.1257	4.0641	5.8094	7.2039	8.1108	8.4814	8.2819	7.5227	6.2737	4.6056	2.7062
C14	2.8039	2.4344	3.7369	4.8927	5.0867	4.2232	2.4222	1.4165	4.2474	6.1591	6.4648	5.0755	1.3636		2.4825	3.7263	5.6635	6.4542	7.3269	7.4527	7.0270	6.4542	4.8443	3.7263	2.1257	1.0838	2.7062	4.6056	6.2737	7.5227	8.2819	8.4814	8.1108	7.2039	5.8094	4.0641
C15	3.7369	2.4344	2.8039	4.2232	5.0867	4.8927	4.2474	1.4165	2.4222	5.0755	6.4648	6.1591	3.7263	2.4825		1.3636	3.7263	4.8443	6.4542	7.0270	7.4527	7.3269	6.4542	5.6635	4.6056	2.7062	1.0838	2.1257	4.0641	5.8094	7.2039	8.1108	8.4814	8.2819	7.5227	6.2737
C16	4.2232	2.8039	2.4344	3.7369	4.8927	5.0867	5.0755	2.4222	1.4165	4.2474	6.1591	6.4648	4.8443	3.7263	1.3636		2.4825	3.7263	5.6635	6.4542	7.3269	7.4527	7.0270	6.4542	5.8094	4.0641	2.1257	1.0838	2.7062	4.6056	6.2737	7.5227	8.2819	8.4814	8.1108	7.2039
C17	4.8927	3.7369	2.4344	2.8039	4.2232	5.0867	6.1591	4.2474	1.4165	2.4222	5.0755	6.4648	6.4542	5.6635	3.7263	2.4825		1.3636	3.7263	4.8443	6.4542	7.0270	7.4527	7.3269	7.5227	6.2737	4.6056	2.7062	1.0838	2.1257	4.0641	5.8094	7.2039	8.1108	8.4814	8.2819
C18	5.0867	4.2232	2.8039	2.4344	3.7369	4.8927	6.4648	5.0755	2.4222	1.4165	4.2474	6.1591	7.0270	6.4542	4.8443	3.7263	1.3636		2.4825	3.7263	5.6635	6.4542	7.3269	7.4527	8.1108	7.2039	5.8094	4.0641	2.1257	1.0838	2.7062	4.6056	6.2737	7.5227	8.2819	8.4814
C19	5.0867	4.8927	3.7369	2.4344	2.8039	4.2232	6.4648	6.1591	4.2474	1.4165	2.4222	5.0755	7.4527	7.3269	6.4542	5.6635	3.7263	2.4825		1.3636	3.7263	4.8443	6.4542	7.0270	8.4814	8.2819	7.5227	6.2737	4.6056	2.7062	1.0838	2.1257	4.0641	5.8094	7.2039	8.1108
C20	4.8927	5.0867	4.2232	2.8039	2.4344	3.7369	6.1591	6.4648	5.0755	2.4222	1.4165	4.2474	7.3269	7.4527	7.0270	6.4542	4.8443	3.7263	1.3636		2.4825	3.7263	5.6635	6.4542	8.2819	8.4814	8.1108	7.2039	5.8094	4.0641	2.1257	1.0838	2.7062	4.6056	6.2737	7.5227
C21	4.2232	5.0867	4.8927	3.7369	2.4344	2.8039	5.0755	6.4648	6.1591	4.2474	1.4165	2.4222	6.4542	7.0270	7.4527	7.3269	6.4542	5.6635	3.7263	2.4825		1.3636	3.7263	4.8443	7.2039	8.1108	8.4814	8.2819	7.5227	6.2737	4.6056	2.7062	1.0838	2.1257	4.0641	5.8094
C22	3.7369	4.8927	5.0867	4.2232	2.8039	2.4344	4.2474	6.1591	6.4648	5.0755	2.4222	1.4165	5.6635	6.4542	7.3269	7.4527	7.0270	6.4542	4.8443	3.7263	1.3636		2.4825	3.7263	6.2737	7.5227	8.2819	8.4814	8.1108	7.2039	5.8094	4.0641	2.1257	1.0838	2.7062	4.6056
C23	2.8039	4.2232	5.0867	4.8927	3.7369	2.4344	2.4222	5.0755	6.4648	6.1591	4.2474	1.4165	3.7263	4.8443	6.4542	7.0270	7.4527	7.3269	6.4542	5.6635	3.7263	2.4825		1.3636	4.0641	5.8094	7.2039	8.1108	8.4814	8.2819	7.5227	6.2737	4.6056	2.7062	1.0838	2.1257
C24	2.4344	3.7369	4.8927	5.0867	4.2232	2.8039	1.4165	4.2474	6.1591	6.4648	5.0755	2.4222	2.4825	3.7263	5.6635	6.4542	7.3269	7.4527	7.0270	6.4542	4.8443	3.7263	1.3636		2.7062	4.6056	6.2737	7.5227	8.2819	8.4814	8.1108	7.2039	5.8094	4.0641	2.1257	1.0838
H25	3.4107	3.8876	5.3070	6.1428	5.8526	4.6046	2.1572	3.4053	6.1340	7.5309	7.0549	4.8725	1.0838	2.1257	4.6056	5.8094	7.5227	8.1108	8.4814	8.2819	7.2039	6.2737	4.0641	2.7062		2.4523	4.7612	6.7243	8.2466	9.1946	9.5224	9.2012	8.2466	6.7423	4.7612	2.4769
H26	3.8876	3.4107	4.6046	5.8526	6.1428	5.3070	3.4053	2.1572	4.8725	7.0549	7.5309	6.1340	2.1257	1.0838	2.7062	4.0641	6.2737	7.2039	8.2819	8.4814	8.1108	7.5227	5.8094	4.6056	2.4523		2.4769	4.7612	6.7423	8.2466	9.2012	9.5223	9.1946	8.2466	6.7243	4.7612
H27	4.6046	3.4107	3.8876	5.3070	6.1428	5.8526	4.8725	2.1572	3.4053	6.1340	7.5309	7.0549	4.0641	2.7062	1.0838	2.1257	4.6056	5.8094	7.5227	8.1108	8.4814	8.2819	7.2039	6.2737	4.7612	2.4769		2.4523	4.7612	6.7243	8.2466	9.1946	9.5223	9.2012	8.2466	6.7423
H28	5.3070	3.8876	3.4107	4.6046	5.8526	6.1428	6.1340	3.4053	2.1572	4.8725	7.0549	7.5309	5.8094	4.6056	2.1257	1.0838	2.7062	4.0641	6.2737	7.2039	8.2819	8.4814	8.1108	7.5227	6.7243	4.7612	2.4523		2.4769	4.7612	6.7423	8.2466	9.2012	9.5223	9.1946	8.2466
H29	5.8526	4.6046	3.4107	3.8876	5.3070	6.1428	7.0549	4.8725	2.1572	3.4053	6.1340	7.5309	7.2039	6.2737	4.0641	2.7062	1.0838	2.1257	4.6056	5.8094	7.5227	8.1108	8.4814	8.2819	8.2466	6.7423	4.7612	2.4769		2.4523	4.7612	6.7243	8.2466	9.1946	9.5223	9.2012
H30	6.1428	5.3070	3.8876	3.4107	4.6046	5.8526	7.5309	6.1340	3.4053	2.1572	4.8725	7.0549	8.1108	7.5227	5.8094	4.6056	2.1257	1.0838	2.7062	4.0641	6.2737	7.2039	8.2819	8.4814	9.1946	8.2466	6.7243	4.7612	2.4523		2.4769	4.7612	6.7423	8.2466	9.2012	9.5224
H31	6.1428	5.8526	4.6046	3.4107	3.8876	5.3070	7.5309	7.0549	4.8725	2.1572	3.4053	6.1340	8.4814	8.2819	7.2039	6.2737	4.0641	2.7062	1.0838	2.1257	4.6056	5.8094	7.5227	8.1108	9.5224	9.2012	8.2466	6.7423	4.7612	2.4769		2.4523	4.7612	6.7243	8.2466	9.1946
H32	5.8526	6.1428	5.3070	3.8876	3.4107	4.6046	7.0549	7.5309	6.1340	3.4053	2.1572	4.8725	8.2819	8.4814	8.1108	7.5227	5.8094	4.6056	2.1257	1.0838	2.7062	4.0641	6.2737	7.2039	9.2012	9.5223	9.1946	8.2466	6.7243	4.7612	2.4523		2.4769	4.7612	6.7423	8.2466
H33	5.3070	6.1428	5.8526	4.6046	3.4107	3.8876	6.1340	7.5309	7.0549	4.8725	2.1572	3.4053	7.5227	8.1108	8.4814	8.2819	7.2039	6.2737	4.0641	2.7062	1.0838	2.1257	4.6056	5.8094	8.2466	9.1946	9.5223	9.2012	8.2466	6.7423	4.7612	2.4769		2.4523	4.7612	6.7243
H34	4.6046	5.8526	6.1428	5.3070	3.8876	3.4107	4.8725	7.0549	7.5309	6.1340	3.4053	2.1572	6.2737	7.2039	8.2819	8.4814	8.1108	7.5227	5.8094	4.6056	2.1257	1.0838	2.7062	4.0641	6.7423	8.2466	9.2012	9.5223	9.1946	8.2466	6.7243	4.7612	2.4523		2.4769	4.7612
H35	3.8876	5.3070	6.1428	5.8526	4.6046	3.4107	3.4053	6.1340	7.5309	7.0549	4.8725	2.1572	4.6056	5.8094	7.5227	8.1108	8.4814	8.2819	7.2039	6.2737	4.0641	2.7062	1.0838	2.1257	4.7612	6.7243	8.2466	9.1946	9.5223	9.2012	8.2466	6.7423	4.7612	2.4769		2.4523
H36	3.4107	4.6046	5.8526	6.1428	5.3070	3.8876	2.1572	4.8725	7.0549	7.5309	6.1340	3.4053	2.7062	4.0641	6.2737	7.2039	8.2819	8.4814	8.1108	7.5227	5.8094	4.6056	2.1257	1.0838	2.4769	4.7612	6.7423	8.2466	9.2012	9.5224	9.1946	8.2466	6.7243	4.7612	2.4523

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	118.803		C1	C7	C24	118.803
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.803		C2	C8	C15	118.803
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.803
C3	C9	C17	118.803		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.803		C4	C10	C19	118.803
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.803		C5	C11	C21	118.803
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.803		C6	C12	C23	118.803
C7	C13	C14	121.197		C7	C13	H25	118.652
C7	C24	C23	121.197		C7	C24	H36	118.652
C8	C14	C13	121.197		C8	C14	H26	118.652
C8	C15	C16	121.197		C8	C15	H27	118.652
C9	C16	C15	121.197		C9	C16	H28	118.652
C9	C17	C18	121.197		C9	C17	H29	118.652
C10	C18	C17	121.197		C10	C18	H30	118.652
C10	C19	C20	121.197		C10	C19	H31	118.652
C11	C20	C19	121.197		C11	C20	H32	118.652
C11	C21	C22	121.197		C11	C21	H33	118.652
C12	C22	C21	121.197		C12	C22	H34	118.652
C12	C23	C24	121.197		C12	C23	H35	118.652
C13	C7	C24	122.395		C13	C14	H26	120.150
C14	C8	C15	122.395		C14	C13	H25	120.150
C15	C16	H28	120.150		C16	C9	C17	122.395
C16	C15	H27	120.150		C17	C18	H30	120.150
C18	C10	C19	122.395		C18	C17	H29	120.150
C19	C20	H32	120.150		C20	C11	C21	122.395
C20	C19	H31	120.150		C21	C22	H34	120.150
C22	C12	C23	122.395		C22	C21	H33	120.150
C23	C24	H36	120.150		C24	C23	H35	120.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.192
2	C	0.194
3	C	0.194
4	C	0.192
5	C	0.194
6	C	0.194
7	C	0.003
8	C	-0.003
9	C	-0.003
10	C	0.003
11	C	-0.003
12	C	-0.003
13	C	-0.190
14	C	-0.188
15	C	-0.187
16	C	-0.187
17	C	-0.188
18	C	-0.190
19	C	-0.190
20	C	-0.188
21	C	-0.187
22	C	-0.187
23	C	-0.188
24	C	-0.190
25	H	0.092
26	H	0.092
27	H	0.092
28	H	0.092
29	H	0.092
30	H	0.092
31	H	0.092
32	H	0.092
33	H	0.092
34	H	0.092
35	H	0.092
36	H	0.092

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -116.335 0.000 0.000 y 0.000 -116.340 0.000 z 0.000 0.000 -144.601

Traceless   x y z x 14.135 0.000 0.000 y 0.000 14.129 0.000 z 0.000 0.000 -28.264

Polar 3z2-r2 -56.527 x2-y2 0.004 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	55.501	0.000	0.000
y	0.000	55.500	0.000
z	0.000	0.000	16.924

<r²> (average value of r²) Ų

<r2>	1711.394
(<r2>)1/2	41.369