All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-730.440239
Energy at 298.15K
HF Energy	-728.823835
Nuclear repulsion energy	1291.183333

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 CISD/6-31G*

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

A	B	C
0.01310	0.01310	0.00765

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
H2	0.000	0.000	1.827
C3	0.000	1.462	0.322
C4	1.266	-0.731	0.322
C5	-1.266	-0.731	0.322
C6	0.688	1.926	-0.788
C7	1.324	-1.559	-0.788
C8	-2.013	-0.367	-0.788
C9	-0.740	2.371	1.070
C10	2.424	-0.545	1.070
C11	-1.683	-1.827	1.070
C12	0.635	3.265	-1.144
C13	2.510	-2.182	-1.144
C14	-3.145	-1.083	-1.144
C15	-0.793	3.706	0.720
C16	3.606	-1.167	0.720
C17	-2.813	-2.540	0.720
C18	-0.104	4.159	-0.393
C19	3.654	-1.990	-0.393
C20	-3.550	-2.169	-0.393
H21	1.278	1.246	-1.376
H22	0.440	-1.730	-1.376
H23	-1.718	0.484	-1.376
H24	-1.284	2.026	1.934
H25	2.396	0.099	1.934
H26	-1.112	-2.125	1.934
H27	1.178	3.606	-2.009
H28	2.534	-2.823	-2.009
H29	-3.712	-0.783	-2.009
H30	-1.369	4.394	1.315
H31	4.489	-1.011	1.315
H32	-3.120	-3.382	1.315
H33	-0.140	5.199	-0.668
H34	4.573	-2.478	-0.668
H35	-4.433	-2.721	-0.668

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35
C1		1.0876	1.5205	1.5205	1.5205	2.5529	2.5529	2.5529	2.5058	2.5058	2.5058	3.8221	3.8221	3.8221	3.7899	3.7899	3.7899	4.3116	4.3116	4.3116	2.7675	2.7675	2.7675	2.6797	2.6797	2.6797	4.6846	4.6846	4.6846	4.6378	4.6378	4.6378	5.3882	5.3882	5.3882
H2	1.0876		2.0980	2.0980	2.0980	3.3200	3.3200	3.3200	2.5967	2.5967	2.5967	4.4596	4.4596	4.4596	3.9482	3.9482	3.9482	4.7155	4.7155	4.7155	3.6665	3.6665	3.6665	2.4008	2.4008	2.4008	5.3950	5.3950	5.3950	4.6302	4.6302	4.6302	5.7686	5.7686	5.7686
C3	1.5205	2.0980		2.5327	2.5327	1.3864	3.4809	2.9377	1.3902	3.2341	3.7695	2.4088	4.6618	4.3031	2.4126	4.4800	4.9077	2.7919	5.0771	5.1285	2.1364	3.6423	2.6062	2.1365	3.1937	4.0870	3.3792	5.4974	4.9250	3.3842	5.2210	5.8475	3.8686	6.1171	6.1749
C4	1.5205	2.0980	2.5327		2.5327	2.9377	1.3864	3.4809	3.7695	1.3902	3.2341	4.3031	2.4088	4.6618	4.9077	2.4126	4.4800	5.1285	2.7919	5.0771	2.6062	2.1364	3.6423	4.0870	2.1365	3.1937	4.9250	3.3792	5.4974	5.8475	3.3842	5.2210	6.1749	3.8686	6.1171
C5	1.5205	2.0980	2.5327	2.5327		3.4809	2.9377	1.3864	3.2341	3.7695	1.3902	4.6618	4.3031	2.4088	4.4800	4.9077	2.4126	5.0771	5.1285	2.7919	3.6423	2.6062	2.1364	3.1937	4.0870	2.1365	5.4974	4.9250	3.3792	5.2210	5.8475	3.3842	6.1171	6.1749	3.8686
C6	2.5529	3.3200	1.3864	2.9377	3.4809		3.5433	3.5433	2.3854	3.5453	4.8127	1.3859	4.5085	4.8861	2.7628	4.5113	5.8718	2.4015	4.9281	5.9070	1.0756	3.7115	2.8664	3.3631	3.6971	5.2026	2.1336	5.2399	5.3098	3.8397	5.2444	6.8640	3.3782	5.8742	6.9165
C7	2.5529	3.3200	3.4809	1.3864	2.9377	3.5433		3.5433	4.8127	2.3854	3.5453	4.8861	1.3859	4.5085	5.8718	2.7628	4.5113	5.9070	2.4015	4.9281	2.8664	1.0756	3.7115	5.2026	3.3631	3.6971	5.3098	2.1336	5.2399	6.8640	3.8397	5.2444	6.9165	3.3782	5.8742
C8	2.5529	3.3200	2.9377	3.4809	1.3864	3.5433	3.5433		3.5453	4.8127	2.3854	4.5085	4.8861	1.3859	4.5113	5.8718	2.7628	4.9281	5.9070	2.4015	3.7115	2.8664	1.0756	3.6971	5.2026	3.3631	5.2399	5.3098	2.1336	5.2444	6.8640	3.8397	5.8742	6.9165	3.3782
C9	2.5058	2.5967	1.3902	3.7695	3.2341	2.3854	4.8127	3.5453		4.3023	4.3023	2.7552	6.0164	4.7552	1.3811	5.6147	5.3417	2.3963	6.3610	5.5362	3.3648	4.9185	3.2403	1.0780	3.9683	4.5934	3.8321	6.8689	5.3161	2.1321	6.2329	6.2311	3.3733	7.4003	6.5257
C10	2.5058	2.5967	3.2341	1.3902	3.7695	3.5453	2.3854	4.8127	4.3023		4.3023	4.7552	2.7552	6.0164	5.3417	1.3811	5.6147	5.5362	2.3963	6.3610	3.2403	3.3648	4.9185	4.5934	1.0780	3.9683	5.3161	3.8321	6.8689	6.2311	2.1321	6.2329	6.5257	3.3733	7.4003
C11	2.5058	2.5967	3.7695	3.2341	1.3902	4.8127	3.5453	2.3854	4.3023	4.3023		6.0164	4.7552	2.7552	5.6147	5.3417	1.3811	6.3610	5.5362	2.3963	4.9185	3.2403	3.3648	3.9683	4.5934	1.0780	6.8689	5.3161	3.8321	6.2329	6.2311	2.1321	7.4003	6.5257	3.3733
C12	3.8221	4.4596	2.4088	4.3031	4.6618	1.3859	4.8861	4.5085	2.7552	4.7552	6.0164		5.7607	5.7607	2.3887	5.6513	7.0037	1.3815	6.1064	6.8996	2.1316	5.0037	3.6500	3.8331	4.7542	6.4481	1.0770	6.4357	6.0023	3.3672	6.2603	8.0209	2.1377	6.9798	7.8573
C13	3.8221	4.4596	4.6618	2.4088	4.3031	4.5085	1.3859	4.8861	6.0164	2.7552	4.7552	5.7607		5.7607	7.0037	2.3887	5.6513	6.8996	1.3815	6.1064	3.6500	2.1316	5.0037	6.4481	3.8331	4.7542	6.0023	1.0770	6.4357	8.0209	3.3672	6.2603	7.8573	2.1377	6.9798
C14	3.8221	4.4596	4.3031	4.6618	2.4088	4.8861	4.5085	1.3859	4.7552	6.0164	2.7552	5.7607	5.7607		5.6513	7.0037	2.3887	6.1064	6.8996	1.3815	5.0037	3.6500	2.1316	4.7542	6.4481	3.8331	6.4357	6.0023	1.0770	6.2603	8.0209	3.3672	6.9798	7.8573	2.1377
C15	3.7899	3.9482	2.4126	4.9077	4.4800	2.7628	5.8718	4.5113	1.3811	5.3417	5.6147	2.3887	7.0037	5.6513		6.5642	6.5642	1.3851	7.3109	6.5847	3.8382	5.9546	3.9534	2.1307	4.9655	5.9646	3.3674	7.8194	6.0100	1.0769	7.1069	7.4845	2.1403	8.3042	7.5155
C16	3.7899	3.9482	4.4800	2.4126	4.9077	4.5113	2.7628	5.8718	5.6147	1.3811	5.3417	5.6513	2.3887	7.0037	6.5642		6.5642	6.5847	1.3851	7.3109	3.9534	3.8382	5.9546	5.9646	2.1307	4.9655	6.0100	3.3674	7.8194	7.4845	1.0769	7.1069	7.5155	2.1403	8.3042
C17	3.7899	3.9482	4.9077	4.4800	2.4126	5.8718	4.5113	2.7628	5.3417	5.6147	1.3811	7.0037	5.6513	2.3887	6.5642	6.5642		7.3109	6.5847	1.3851	5.9546	3.9534	3.8382	4.9655	5.9646	2.1307	7.8194	6.0100	3.3674	7.1069	7.4845	1.0769	8.3042	7.5155	2.1403
C18	4.3116	4.7155	2.7919	5.1285	5.0771	2.4015	5.9070	4.9281	2.3963	5.5362	6.3610	1.3815	6.8996	6.1064	1.3851	6.5847	7.3109		7.2058	7.2058	3.3707	5.9948	4.1326	3.3706	5.3057	6.7765	2.1352	7.6366	6.3289	2.1391	7.1236	8.3001	1.0767	8.1239	8.1334
C19	4.3116	4.7155	5.0771	2.7919	5.1285	4.9281	2.4015	5.9070	6.3610	2.3963	5.5362	6.1064	1.3815	6.8996	7.3109	1.3851	6.5847	7.2058		7.2058	4.1326	3.3707	5.9948	6.7765	3.3706	5.3057	6.3289	2.1352	7.6366	8.3001	2.1391	7.1236	8.1334	1.0767	8.1239
C20	4.3116	4.7155	5.1285	5.0771	2.7919	5.9070	4.9281	2.4015	5.5362	6.3610	2.3963	6.8996	6.1064	1.3815	6.5847	7.3109	1.3851	7.2058	7.2058		5.9948	4.1326	3.3707	5.3057	6.7765	3.3706	7.6366	6.3289	2.1352	7.1236	8.3001	2.1391	8.1239	8.1334	1.0767
H21	2.7675	3.6665	2.1364	2.6062	3.6423	1.0756	2.8664	3.7115	3.3648	3.2403	4.9185	2.1316	3.6500	5.0037	3.8382	3.9534	5.9546	3.3707	4.1326	5.9948		3.0913	3.0913	4.2579	3.6775	5.2947	2.4459	4.3052	5.4237	4.9151	4.7593	6.9289	4.2595	5.0225	6.9892
H22	2.7675	3.6665	3.6423	2.1364	2.6062	3.7115	1.0756	2.8664	4.9185	3.3648	3.2403	5.0037	2.1316	3.6500	5.9546	3.8382	3.9534	5.9948	3.3707	4.1326	3.0913		3.0913	5.2947	4.2579	3.6775	5.4237	2.4459	4.3052	6.9289	4.9151	4.7593	6.9892	4.2595	5.0225
H23	2.7675	3.6665	2.6062	3.6423	2.1364	2.8664	3.7115	1.0756	3.2403	4.9185	3.3648	3.6500	5.0037	2.1316	3.9534	5.9546	3.8382	4.1326	5.9948	3.3707	3.0913	3.0913		3.6775	5.2947	4.2579	4.3052	5.4237	2.4459	4.7593	6.9289	4.9151	5.0225	6.9892	4.2595
H24	2.6797	2.4008	2.1365	4.0870	3.1937	3.3631	5.2026	3.6971	1.0780	4.5934	3.9683	3.8331	6.4481	4.7542	2.1307	5.9646	4.9655	3.3706	6.7765	5.3057	4.2579	5.2947	3.6775		4.1542	4.1542	4.9101	7.3240	5.4163	2.4487	6.5527	5.7449	4.2604	7.8333	6.2626
H25	2.6797	2.4008	3.1937	2.1365	4.0870	3.6971	3.3631	5.2026	3.9683	1.0780	4.5934	4.7542	3.8331	6.4481	4.9655	2.1307	5.9646	5.3057	3.3706	6.7765	3.6775	4.2579	5.2947	4.1542		4.1542	5.4163	4.9101	7.3240	5.7449	2.4487	6.5527	6.2626	4.2604	7.8333
H26	2.6797	2.4008	4.0870	3.1937	2.1365	5.2026	3.6971	3.3631	4.5934	3.9683	1.0780	6.4481	4.7542	3.8331	5.9646	4.9655	2.1307	6.7765	5.3057	3.3706	5.2947	3.6775	4.2579	4.1542	4.1542		7.3240	5.4163	4.9101	6.5527	5.7449	2.4487	7.8333	6.2626	4.2604
H27	4.6846	5.3950	3.3792	4.9250	5.4974	2.1336	5.3098	5.2399	3.8321	5.3161	6.8689	1.0770	6.0023	6.4357	3.3674	6.0100	7.8194	2.1352	6.3289	7.6366	2.4459	5.4237	4.3052	4.9101	5.4163	7.3240		6.5707	6.5707	4.2614	6.5833	8.8525	2.4647	7.0954	8.5621
H28	4.6846	5.3950	5.4974	3.3792	4.9250	5.2399	2.1336	5.3098	6.8689	3.8321	5.3161	6.4357	1.0770	6.0023	7.8194	3.3674	6.0100	7.6366	2.1352	6.3289	4.3052	2.4459	5.4237	7.3240	4.9101	5.4163	6.5707		6.5707	8.8525	4.2614	6.5833	8.5621	2.4647	7.0954
H29	4.6846	5.3950	4.9250	5.4974	3.3792	5.3098	5.2399	2.1336	5.3161	6.8689	3.8321	6.0023	6.4357	1.0770	6.0100	7.8194	3.3674	6.3289	7.6366	2.1352	5.4237	4.3052	2.4459	5.4163	7.3240	4.9101	6.5707	6.5707		6.5833	8.8525	4.2614	7.0954	8.5621	2.4647
H30	4.6378	4.6302	3.3842	5.8475	5.2210	3.8397	6.8640	5.2444	2.1321	6.2311	6.2329	3.3672	8.0209	6.2603	1.0769	7.4845	7.1069	2.1391	8.3001	7.1236	4.9151	6.9289	4.7593	2.4487	5.7449	6.5527	4.2614	8.8525	6.5833		7.9706	7.9706	2.4684	9.2984	7.9961
H31	4.6378	4.6302	5.2210	3.3842	5.8475	5.2444	3.8397	6.8640	6.2329	2.1321	6.2311	6.2603	3.3672	8.0209	7.1069	1.0769	7.4845	7.1236	2.1391	8.3001	4.7593	4.9151	6.9289	6.5527	2.4487	5.7449	6.5833	4.2614	8.8525	7.9706		7.9706	7.9961	2.4684	9.2984
H32	4.6378	4.6302	5.8475	5.2210	3.3842	6.8640	5.2444	3.8397	6.2311	6.2329	2.1321	8.0209	6.2603	3.3672	7.4845	7.1069	1.0769	8.3001	7.1236	2.1391	6.9289	4.7593	4.9151	5.7449	6.5527	2.4487	8.8525	6.5833	4.2614	7.9706	7.9706		9.2984	7.9961	2.4684
H33	5.3882	5.7686	3.8686	6.1749	6.1171	3.3782	6.9165	5.8742	3.3733	6.5257	7.4003	2.1377	7.8573	6.9798	2.1403	7.5155	8.3042	1.0767	8.1334	8.1239	4.2595	6.9892	5.0225	4.2604	6.2626	7.8333	2.4647	8.5621	7.0954	2.4684	7.9961	9.2984		9.0088	9.0088
H34	5.3882	5.7686	6.1171	3.8686	6.1749	5.8742	3.3782	6.9165	7.4003	3.3733	6.5257	6.9798	2.1377	7.8573	8.3042	2.1403	7.5155	8.1239	1.0767	8.1334	5.0225	4.2595	6.9892	7.8333	4.2604	6.2626	7.0954	2.4647	8.5621	9.2984	2.4684	7.9961	9.0088		9.0088
H35	5.3882	5.7686	6.1749	6.1171	3.8686	6.9165	5.8742	3.3782	6.5257	7.4003	3.3733	7.8573	6.9798	2.1377	7.5155	8.3042	2.1403	8.1334	8.1239	1.0767	6.9892	5.0225	4.2595	6.2626	7.8333	4.2604	8.5621	7.0954	2.4647	7.9961	9.2984	2.4684	9.0088	9.0088

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	122.792		C1	C3	C9	118.765
C1	C4	C7	122.792		C1	C4	C10	118.765
C1	C5	C8	122.792		C1	C5	C11	118.765
H2	C1	C3	105.914		H2	C1	C4	105.914
H2	C1	C5	105.914		C3	C1	C4	112.782
C3	C1	C5	112.782		C3	C6	C12	120.659
C3	C6	H21	119.875		C3	C9	C15	121.046
C3	C9	H24	119.368		C4	C1	C5	112.782
C4	C7	C13	120.659		C4	C7	H22	119.875
C4	C10	C16	121.046		C4	C10	H25	119.368
C5	C8	C14	120.659		C5	C8	H23	119.875
C5	C11	C17	121.046		C5	C11	H26	119.368
C6	C3	C9	118.432		C6	C12	C18	120.398
C6	C12	H27	119.536		C7	C4	C10	118.432
C7	C13	C19	120.398		C7	C13	H28	119.536
C8	C5	C11	118.433		C8	C14	C20	120.398
C8	C14	H29	119.536		C9	C15	C18	120.062
C9	C15	H30	119.807		C10	C16	C19	120.062
C10	C16	H31	119.807		C11	C17	C20	120.062
C11	C17	H32	119.807		C12	C5	H21	26.259
C12	C18	C15	119.402		C12	C18	H33	120.325
C13	C7	H22	119.463		C13	C19	C16	119.402
C13	C19	H34	120.325		C14	C8	H23	119.463
C14	C20	C17	119.402		C14	C20	H35	120.325
C15	C9	H24	119.586		C15	C18	H33	120.272
C16	C10	H25	119.586		C16	C19	H34	120.272
C17	C11	H26	119.586		C17	C20	H35	120.272
C18	C12	H27	120.065		C18	C15	H30	120.131
C19	C13	H28	120.065		C19	C16	H31	120.131
C20	C14	H29	120.065		C20	C17	H32	120.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability