All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-731.306404
Energy at 298.15K
HF Energy	-728.819990
Nuclear repulsion energy	1283.673489

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 CCD/6-31G*

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

A	B	C
0.01299	0.01299	0.00760

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
H2	0.000	0.000	1.870
C3	0.000	1.465	0.342
C4	1.269	-0.733	0.342
C5	-1.269	-0.733	0.342
C6	0.692	1.919	-0.784
C7	1.316	-1.559	-0.784
C8	-2.008	-0.360	-0.784
C9	-0.755	2.385	1.083
C10	2.443	-0.539	1.083
C11	-1.688	-1.846	1.083
C12	0.633	3.264	-1.160
C13	2.510	-2.180	-1.160
C14	-3.143	-1.084	-1.160
C15	-0.813	3.726	0.713
C16	3.633	-1.159	0.713
C17	-2.821	-2.567	0.713
C18	-0.118	4.171	-0.414
C19	3.671	-1.983	-0.414
C20	-3.553	-2.188	-0.414
H21	1.292	1.223	-1.367
H22	0.413	-1.731	-1.367
H23	-1.706	0.507	-1.367
H24	-1.304	2.041	1.961
H25	2.420	0.108	1.961
H26	-1.116	-2.150	1.961
H27	1.181	3.601	-2.038
H28	2.528	-2.823	-2.038
H29	-3.709	-0.778	-2.038
H30	-1.400	4.427	1.305
H31	4.534	-1.001	1.305
H32	-3.134	-3.426	1.305
H33	-0.159	5.219	-0.705
H34	4.600	-2.471	-0.705
H35	-4.440	-2.748	-0.705

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		1.1014	1.5261	1.5261	1.5261	2.5640	2.5640	2.5640	2.5209	2.5209	2.5209	3.8434	3.8434	3.8434	3.8142	3.8142	3.8142	4.3371	4.3371	4.3371	2.7799	2.7799	2.7799	2.6995	2.6995	2.6995	4.7162	4.7162	4.7162	4.6737	4.6737	4.6737	5.4256	5.4256	5.4256
H2	1.1014		2.1169	2.1169	2.1169	3.3479	3.3479	3.3479	2.6221	2.6221	2.6221	4.4981	4.4981	4.4981	3.9856	3.9856	3.9856	4.7571	4.7571	4.7571	3.6939	3.6939	3.6939	2.4239	2.4239	2.4239	5.4441	5.4441	5.4441	4.6772	4.6772	4.6772	5.8222	5.8222	5.8222
C3	1.5261	2.1169		2.5379	2.5379	1.3980	3.4852	2.9383	1.4014	3.2451	3.7897	2.4272	4.6738	4.3164	2.4310	4.4973	4.9348	2.8119	5.0933	5.1518	2.1563	3.6478	2.5977	2.1564	3.2117	4.1149	3.4094	5.5182	4.9454	3.4142	5.2501	5.8880	3.9006	6.1442	6.2097
C4	1.5261	2.1169	2.5379		2.5379	2.9383	1.3980	3.4852	3.7897	1.4014	3.2451	4.3164	2.4272	4.6738	4.9348	2.4310	4.4973	5.1518	2.8120	5.0933	2.5977	2.1563	3.6478	4.1149	2.1564	3.2117	4.9454	3.4094	5.5182	5.8880	3.4142	5.2501	6.2097	3.9006	6.1442
C5	1.5261	2.1169	2.5379	2.5379		3.4852	2.9383	1.3980	3.2451	3.7897	1.4014	4.6738	4.3164	2.4272	4.4973	4.9348	2.4310	5.0933	5.1518	2.8120	3.6478	2.5977	2.1563	3.2117	4.1149	2.1564	5.5182	4.9454	3.4094	5.2501	5.8880	3.4142	6.1442	6.2097	3.9006
C6	2.5640	3.3479	1.3980	2.9383	3.4852		3.5335	3.5335	2.4079	3.5486	4.8298	1.3973	4.4999	4.8852	2.7877	4.5131	5.8911	2.4215	4.9234	5.9181	1.0878	3.7065	2.8427	3.3959	3.7145	5.2306	2.1542	5.2378	5.3120	3.8766	5.2583	6.8970	3.4090	5.8781	6.9371
C7	2.5640	3.3479	3.4852	1.3980	2.9383	3.5335		3.5335	4.8298	2.4079	3.5486	4.8852	1.3973	4.4999	5.8911	2.7877	4.5131	5.9181	2.4215	4.9234	2.8427	1.0878	3.7065	5.2306	3.3959	3.7145	5.3120	2.1542	5.2378	6.8970	3.8766	5.2583	6.9371	3.4090	5.8781
C8	2.5640	3.3479	2.9383	3.4852	1.3980	3.5335	3.5335		3.5486	4.8298	2.4079	4.4999	4.8852	1.3973	4.5131	5.8911	2.7877	4.9234	5.9181	2.4215	3.7065	2.8427	1.0878	3.7145	5.2306	3.3959	5.2378	5.3120	2.1542	5.2583	6.8970	3.8766	5.8781	6.9371	3.4090
C9	2.5209	2.6221	1.4014	3.7897	3.2451	2.4079	4.8298	3.5486		4.3322	4.3322	2.7802	6.0437	4.7711	1.3930	5.6525	5.3781	2.4164	6.3960	5.5659	3.3973	4.9299	3.2299	1.0903	4.0035	4.6326	3.8691	6.9025	5.3361	2.1531	6.2833	6.2824	3.4041	7.4465	6.5667
C10	2.5209	2.6221	3.2451	1.4014	3.7897	3.5486	2.4079	4.8298	4.3322		4.3322	4.7711	2.7802	6.0437	5.3781	1.3930	5.6525	5.5659	2.4164	6.3960	3.2299	3.3973	4.9299	4.6326	1.0903	4.0035	5.3361	3.8691	6.9025	6.2824	2.1531	6.2833	6.5667	3.4041	7.4465
C11	2.5209	2.6221	3.7897	3.2451	1.4014	4.8298	3.5486	2.4079	4.3322	4.3322		6.0437	4.7711	2.7802	5.6525	5.3781	1.3930	6.3960	5.5659	2.4164	4.9299	3.2299	3.3973	4.0035	4.6326	1.0903	6.9025	5.3361	3.8691	6.2833	6.2824	2.1531	7.4465	6.5667	3.4041
C12	3.8434	4.4981	2.4272	4.3164	4.6738	1.3973	4.8852	4.4999	2.7802	4.7711	6.0437		5.7584	5.7584	2.4104	5.6630	7.0307	1.3937	6.1087	6.9135	2.1542	5.0036	3.6208	3.8704	4.7837	6.4885	1.0890	6.4356	5.9968	3.3996	6.2831	8.0629	2.1581	6.9880	7.8791
C13	3.8434	4.4981	4.6738	2.4272	4.3164	4.4999	1.3973	4.8852	6.0437	2.7802	4.7711	5.7584		5.7584	7.0307	2.4104	5.6630	6.9135	1.3937	6.1087	3.6208	2.1542	5.0036	6.4885	3.8704	4.7837	5.9968	1.0890	6.4356	8.0629	3.3996	6.2831	7.8791	2.1581	6.9880
C14	3.8434	4.4981	4.3164	4.6738	2.4272	4.8852	4.4999	1.3973	4.7711	6.0437	2.7802	5.7584	5.7584		5.6630	7.0307	2.4104	6.1087	6.9135	1.3937	5.0036	3.6208	2.1542	4.7837	6.4885	3.8704	6.4356	5.9968	1.0890	6.2831	8.0629	3.3996	6.9880	7.8791	2.1581
C15	3.8142	3.9856	2.4310	4.9348	4.4973	2.7877	5.8911	4.5131	1.3930	5.3781	5.6525	2.4104	7.0307	5.6630		6.6057	6.6057	1.3968	7.3467	6.6146	3.8755	5.9671	3.9349	2.1532	5.0095	6.0147	3.3997	7.8503	6.0202	1.0889	7.1613	7.5423	2.1603	8.3496	7.5550
C16	3.8142	3.9856	4.4973	2.4310	4.9348	4.5131	2.7877	5.8911	5.6525	1.3930	5.3781	5.6630	2.4104	7.0307	6.6057		6.6057	6.6146	1.3968	7.3467	3.9349	3.8755	5.9671	6.0147	2.1532	5.0095	6.0202	3.3997	7.8503	7.5423	1.0889	7.1613	7.5550	2.1603	8.3496
C17	3.8142	3.9856	4.9348	4.4973	2.4310	5.8911	4.5131	2.7877	5.3781	5.6525	1.3930	7.0307	5.6630	2.4104	6.6057	6.6057		7.3467	6.6146	1.3968	5.9671	3.9349	3.8755	5.0095	6.0147	2.1532	7.8503	6.0202	3.3997	7.1613	7.5423	1.0889	8.3496	7.5550	2.1603
C18	4.3371	4.7571	2.8119	5.1518	5.0933	2.4215	5.9181	4.9234	2.4164	5.5659	6.3960	1.3937	6.9135	6.1087	1.3968	6.6146	7.3467		7.2271	7.2271	3.4034	6.0015	4.1048	3.4030	5.3464	6.8255	2.1560	7.6524	6.3264	2.1595	7.1655	8.3521	1.0886	8.1524	8.1628
C19	4.3371	4.7571	5.0933	2.8120	5.1518	4.9234	2.4215	5.9181	6.3960	2.4164	5.5659	6.1087	1.3937	6.9135	7.3467	1.3968	6.6146	7.2271		7.2271	4.1048	3.4034	6.0015	6.8255	3.4030	5.3464	6.3264	2.1560	7.6524	8.3521	2.1595	7.1655	8.1628	1.0886	8.1524
C20	4.3371	4.7571	5.1518	5.0933	2.8120	5.9181	4.9234	2.4215	5.5659	6.3960	2.4164	6.9135	6.1087	1.3937	6.6146	7.3467	1.3968	7.2271	7.2271		6.0015	4.1048	3.4034	5.3464	6.8255	3.4030	7.6524	6.3264	2.1560	7.1655	8.3521	2.1595	8.1524	8.1628	1.0886
H21	2.7799	3.6939	2.1563	2.5977	3.6478	1.0878	2.8427	3.7065	3.3973	3.2299	4.9299	2.1542	3.6208	5.0036	3.8755	3.9349	5.9671	3.4034	4.1048	6.0015		3.0820	3.0820	4.2987	3.6860	5.3150	2.4732	4.2843	5.4285	4.9644	4.7533	6.9527	4.3023	5.0029	7.0046
H22	2.7799	3.6939	3.6478	2.1563	2.5977	3.7065	1.0878	2.8427	4.9299	3.3973	3.2299	5.0036	2.1542	3.6208	5.9671	3.8755	3.9349	6.0015	3.4034	4.1048	3.0820		3.0820	5.3150	4.2987	3.6860	5.4285	2.4732	4.2843	6.9527	4.9644	4.7533	7.0046	4.3023	5.0029
H23	2.7799	3.6939	2.5977	3.6478	2.1563	2.8427	3.7065	1.0878	3.2299	4.9299	3.3973	3.6208	5.0036	2.1542	3.9349	5.9671	3.8755	4.1048	6.0015	3.4034	3.0820	3.0820		3.6860	5.3150	4.2987	4.2843	5.4285	2.4732	4.7533	6.9527	4.9644	5.0029	7.0046	4.3023
H24	2.6995	2.4239	2.1564	4.1149	3.2117	3.3959	5.2306	3.7145	1.0903	4.6326	4.0035	3.8704	6.4885	4.7837	2.1532	6.0147	5.0095	3.4030	6.8255	5.3464	4.2987	5.3150	3.6860		4.1955	4.1955	4.9594	7.3715	5.4519	2.4758	6.6154	5.8025	4.3028	7.8945	6.3149
H25	2.6995	2.4239	3.2117	2.1564	4.1149	3.7145	3.3959	5.2306	4.0035	1.0903	4.6326	4.7837	3.8704	6.4885	5.0095	2.1532	6.0147	5.3464	3.4030	6.8255	3.6860	4.2987	5.3150	4.1955		4.1955	5.4519	4.9594	7.3715	5.8025	2.4758	6.6154	6.3149	4.3028	7.8945
H26	2.6995	2.4239	4.1149	3.2117	2.1564	5.2306	3.7145	3.3959	4.6326	4.0035	1.0903	6.4885	4.7837	3.8704	6.0147	5.0095	2.1532	6.8255	5.3464	3.4030	5.3150	3.6860	4.2987	4.1955	4.1955		7.3715	5.4519	4.9594	6.6154	5.8025	2.4758	7.8945	6.3149	4.3028
H27	4.7162	5.4441	3.4094	4.9454	5.5182	2.1542	5.3120	5.2378	3.8691	5.3361	6.9025	1.0890	5.9968	6.4356	3.3997	6.0202	7.8503	2.1560	6.3264	7.6524	2.4732	5.4285	4.2843	4.9594	5.4519	7.3715		6.5643	6.5643	4.3030	6.6028	8.8977	2.4880	7.0951	8.5837
H28	4.7162	5.4441	5.5182	3.4094	4.9454	5.2378	2.1542	5.3120	6.9025	3.8691	5.3361	6.4356	1.0890	5.9968	7.8503	3.3997	6.0202	7.6524	2.1560	6.3264	4.2843	2.4732	5.4285	7.3715	4.9594	5.4519	6.5643		6.5643	8.8977	4.3030	6.6028	8.5837	2.4880	7.0951
H29	4.7162	5.4441	4.9454	5.5182	3.4094	5.3120	5.2378	2.1542	5.3361	6.9025	3.8691	5.9968	6.4356	1.0890	6.0202	7.8503	3.3997	6.3264	7.6524	2.1560	5.4285	4.2843	2.4732	5.4519	7.3715	4.9594	6.5643	6.5643		6.6028	8.8977	4.3030	7.0951	8.5837	2.4880
H30	4.6737	4.6772	3.4142	5.8880	5.2501	3.8766	6.8970	5.2583	2.1531	6.2824	6.2833	3.3996	8.0629	6.2831	1.0889	7.5423	7.1613	2.1595	8.3521	7.1655	4.9644	6.9527	4.7533	2.4758	5.8025	6.6154	4.3030	8.8977	6.6028		8.0418	8.0418	2.4912	9.3605	8.0472
H31	4.6737	4.6772	5.2501	3.4142	5.8880	5.2583	3.8766	6.8970	6.2833	2.1531	6.2824	6.2831	3.3996	8.0629	7.1613	1.0889	7.5423	7.1655	2.1595	8.3521	4.7533	4.9644	6.9527	6.6154	2.4758	5.8025	6.6028	4.3030	8.8977	8.0418		8.0418	8.0472	2.4912	9.3605
H32	4.6737	4.6772	5.8880	5.2501	3.4142	6.8970	5.2583	3.8766	6.2824	6.2833	2.1531	8.0629	6.2831	3.3996	7.5423	7.1613	1.0889	8.3521	7.1655	2.1595	6.9527	4.7533	4.9644	5.8025	6.6154	2.4758	8.8977	6.6028	4.3030	8.0418	8.0418		9.3605	8.0472	2.4912
H33	5.4256	5.8222	3.9006	6.2097	6.1442	3.4090	6.9371	5.8781	3.4041	6.5667	7.4465	2.1581	7.8791	6.9880	2.1603	7.5550	8.3496	1.0886	8.1628	8.1524	4.3023	7.0046	5.0029	4.3028	6.3149	7.8945	2.4880	8.5837	7.0951	2.4912	8.0472	9.3605		9.0439	9.0439
H34	5.4256	5.8222	6.1442	3.9006	6.2097	5.8781	3.4090	6.9371	7.4465	3.4041	6.5667	6.9880	2.1581	7.8791	8.3496	2.1603	7.5550	8.1524	1.0886	8.1628	5.0029	4.3023	7.0046	7.8945	4.3028	6.3149	7.0951	2.4880	8.5837	9.3605	2.4912	8.0472	9.0439		9.0439
H35	5.4256	5.8222	6.2097	6.1442	3.9006	6.9371	5.8781	3.4090	6.5667	7.4465	3.4041	7.8791	6.9880	2.1581	7.5550	8.3496	2.1603	8.1628	8.1524	1.0886	7.0046	5.0029	4.3023	6.3149	7.8945	4.3028	8.5837	7.0951	2.4880	8.0472	9.3605	2.4912	9.0439	9.0439

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	122.476		C1	C3	C9	118.825
C1	C4	C7	122.476		C1	C4	C10	118.826
C1	C5	C8	122.476		C1	C5	C11	118.825
H2	C1	C3	106.228		H2	C1	C4	106.228
H2	C1	C5	106.228		C3	C1	C4	112.510
C3	C1	C5	112.510		C3	C6	C12	120.528
C3	C6	H21	119.805		C3	C9	C15	120.907
C3	C9	H24	119.347		C4	C1	C5	112.510
C4	C7	C13	120.528		C4	C7	H22	119.805
C4	C10	C16	120.907		C4	C10	H25	119.347
C5	C8	C14	120.528		C5	C8	H23	119.805
C5	C11	C17	120.907		C5	C11	H26	119.347
C6	C3	C9	118.669		C6	C12	C18	120.366
C6	C12	H27	119.579		C7	C4	C10	118.669
C7	C13	C19	120.366		C7	C13	H28	119.579
C8	C5	C11	118.669		C8	C14	C20	120.366
C8	C14	H29	119.579		C9	C15	C18	120.035
C9	C15	H30	119.844		C10	C16	C19	120.035
C10	C16	H31	119.844		C11	C17	C20	120.035
C11	C17	H32	119.844		C12	C5	H21	26.519
C12	C18	C15	119.495		C12	C18	H33	120.280
C13	C7	H22	119.663		C13	C19	C16	119.494
C13	C19	H34	120.280		C14	C8	H23	119.663
C14	C20	C17	119.495		C14	C20	H35	120.280
C15	C9	H24	119.746		C15	C18	H33	120.225
C16	C10	H25	119.746		C16	C19	H34	120.225
C17	C11	H26	119.746		C17	C20	H35	120.225
C18	C12	H27	120.054		C18	C15	H30	120.121
C19	C13	H28	120.054		C19	C16	H31	120.121
C20	C14	H29	120.054		C20	C17	H32	120.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability