CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-731.771280
Energy at 298.15K
HF Energy	-728.886880
Nuclear repulsion energy	1290.817492

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)

A	B	C
0.01320	0.01320	0.00773

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.821
H2	0.000	0.000	1.919
C3	0.000	1.449	0.377
C4	1.255	-0.724	0.377
C5	-1.255	-0.724	0.377
C6	0.713	1.882	-0.745
C7	1.273	-1.558	-0.745
C8	-1.986	-0.323	-0.745
C9	-0.782	2.374	1.077
C10	2.447	-0.510	1.077
C11	-1.665	-1.864	1.077
C12	0.642	3.213	-1.157
C13	2.461	-2.163	-1.157
C14	-3.104	-1.050	-1.157
C15	-0.850	3.704	0.671
C16	3.633	-1.116	0.671
C17	-2.783	-2.588	0.671
C18	-0.137	4.127	-0.451
C19	3.643	-1.945	-0.451
C20	-3.506	-2.182	-0.451
H21	1.329	1.176	-1.292
H22	0.354	-1.739	-1.292
H23	-1.683	0.563	-1.292
H24	-1.343	2.042	1.946
H25	2.440	0.142	1.946
H26	-1.097	-2.184	1.946
H27	1.202	3.535	-2.029
H28	2.461	-2.808	-2.029
H29	-3.662	-0.727	-2.029
H30	-1.456	4.409	1.230
H31	4.546	-0.944	1.230
H32	-3.090	-3.465	1.230
H33	-0.186	5.162	-0.769
H34	4.564	-2.420	-0.769
H35	-4.378	-2.743	-0.769

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		1.0979	1.5155	1.5155	1.5155	2.5501	2.5501	2.5501	2.5126	2.5126	2.5126	3.8277	3.8277	3.8277	3.8031	3.8031	3.8031	4.3213	4.3213	4.3213	2.7596	2.7596	2.7596	2.6903	2.6903	2.6903	4.6971	4.6971	4.6971	4.6609	4.6609	4.6609	5.4051	5.4051	5.4051
H2	1.0979		2.1163	2.1163	2.1163	3.3390	3.3390	3.3390	2.6374	2.6374	2.6374	4.4946	4.4946	4.4946	3.9998	3.9998	3.9998	4.7616	4.7616	4.7616	3.6689	3.6689	3.6689	2.4440	2.4440	2.4440	5.4338	5.4338	5.4338	4.6939	4.6939	4.6939	5.8235	5.8235	5.8235
C3	1.5155	2.1163		2.5093	2.5093	1.3979	3.4526	2.8885	1.3997	3.2115	3.7735	2.4245	4.6319	4.2698	2.4280	4.4565	4.9117	2.8070	5.0472	5.1149	2.1504	3.6155	2.5300	2.1492	3.1816	4.1064	3.4032	5.4737	4.8919	3.4072	5.2075	5.8672	3.8909	6.0917	6.1679
C4	1.5155	2.1163	2.5093		2.5093	2.8885	1.3979	3.4526	3.7735	1.3997	3.2115	4.2698	2.4245	4.6319	4.9117	2.4280	4.4565	5.1149	2.8070	5.0472	2.5300	2.1504	3.6155	4.1064	2.1492	3.1816	4.8919	3.4032	5.4737	5.8672	3.4072	5.2075	6.1679	3.8909	6.0917
C5	1.5155	2.1163	2.5093	2.5093		3.4526	2.8885	1.3979	3.2115	3.7735	1.3997	4.6319	4.2698	2.4245	4.4565	4.9117	2.4280	5.0472	5.1149	2.8070	3.6155	2.5300	2.1504	3.1816	4.1064	2.1492	5.4737	4.8919	3.4032	5.2075	5.8672	3.4072	6.0917	6.1679	3.8909
C6	2.5501	3.3390	1.3979	2.8885	3.4526		3.4851	3.4851	2.4083	3.4709	4.7967	1.3955	4.4254	4.8303	2.7874	4.4179	5.8483	2.4192	4.8287	5.8652	1.0845	3.6794	2.7889	3.3907	3.6403	5.2007	2.1493	5.1668	5.2529	3.8716	5.1553	6.8521	3.4018	5.7736	6.8772
C7	2.5501	3.3390	3.4526	1.3979	2.8885	3.4851		3.4851	4.7967	2.4083	3.4709	4.8303	1.3955	4.4254	5.8483	2.7874	4.4179	5.8652	2.4192	4.8287	2.7889	1.0845	3.6794	5.2007	3.3907	3.6403	5.2529	2.1493	5.1668	6.8521	3.8716	5.1553	6.8772	3.4018	5.7736
C8	2.5501	3.3390	2.8885	3.4526	1.3979	3.4851	3.4851		3.4709	4.7967	2.4083	4.4254	4.8303	1.3955	4.4179	5.8483	2.7874	4.8287	5.8652	2.4192	3.6794	2.7889	1.0845	3.6403	5.2007	3.3907	5.1668	5.2529	2.1493	5.1553	6.8521	3.8716	5.7736	6.8772	3.4018
C9	2.5126	2.6374	1.3997	3.7735	3.2115	2.4083	4.7967	3.4709		4.3292	4.3292	2.7798	6.0081	4.7020	1.3922	5.6422	5.3653	2.4141	6.3697	5.5240	3.3921	4.8808	3.1151	1.0861	4.0144	4.6505	3.8641	6.8570	5.2495	2.1489	6.2786	6.2805	3.3973	7.4143	6.5204
C10	2.5126	2.6374	3.2115	1.3997	3.7735	3.4709	2.4083	4.7967	4.3292		4.3292	4.7020	2.7798	6.0081	5.3653	1.3922	5.6422	5.5240	2.4141	6.3697	3.1151	3.3921	4.8808	4.6505	1.0861	4.0144	5.2495	3.8641	6.8570	6.2805	2.1489	6.2786	6.5204	3.3973	7.4143
C11	2.5126	2.6374	3.7735	3.2115	1.3997	4.7967	3.4709	2.4083	4.3292	4.3292		6.0081	4.7020	2.7798	5.6422	5.3653	1.3922	6.3697	5.5240	2.4141	4.8808	3.1151	3.3921	4.0144	4.6505	1.0861	6.8570	5.2495	3.8641	6.2786	6.2805	2.1489	7.4143	6.5204	3.3973
C12	3.8277	4.4946	2.4245	4.2698	4.6319	1.3955	4.8303	4.4254	2.7798	4.7020	6.0081		5.6753	5.6753	2.4106	5.5702	6.9804	1.3936	6.0092	6.8423	2.1539	4.9625	3.5282	3.8659	4.7215	6.4640	1.0843	6.3499	5.9001	3.3953	6.1819	8.0142	2.1534	6.8746	7.7987
C13	3.8277	4.4946	4.6319	2.4245	4.2698	4.4254	1.3955	4.8303	6.0081	2.7798	4.7020	5.6753		5.6753	6.9804	2.4106	5.5702	6.8423	1.3936	6.0092	3.5282	2.1539	4.9625	6.4640	3.8659	4.7215	5.9001	1.0843	6.3499	8.0142	3.3953	6.1819	7.7987	2.1534	6.8746
C14	3.8277	4.4946	4.2698	4.6319	2.4245	4.8303	4.4254	1.3955	4.7020	6.0081	2.7798	5.6753	5.6753		5.5702	6.9804	2.4106	6.0092	6.8423	1.3936	4.9625	3.5282	2.1539	4.7215	6.4640	3.8659	6.3499	5.9001	1.0843	6.1819	8.0142	3.3953	6.8746	7.7987	2.1534
C15	3.8031	3.9998	2.4280	4.9117	4.4565	2.7874	5.8483	4.4179	1.3922	5.3653	5.6422	2.4106	6.9804	5.5702		6.5820	6.5820	1.3955	7.3046	6.5546	3.8719	5.9102	3.7964	2.1521	5.0131	6.0293	3.3951	7.7882	5.9018	1.0843	7.1434	7.5316	2.1548	8.2997	7.4885
C16	3.8031	3.9998	4.4565	2.4280	4.9117	4.4179	2.7874	5.8483	5.6422	1.3922	5.3653	5.5702	2.4106	6.9804	6.5820		6.5820	6.5546	1.3955	7.3046	3.7964	3.8719	5.9102	6.0293	2.1521	5.0131	5.9018	3.3951	7.7882	7.5316	1.0843	7.1434	7.4885	2.1548	8.2997
C17	3.8031	3.9998	4.9117	4.4565	2.4280	5.8483	4.4179	2.7874	5.3653	5.6422	1.3922	6.9804	5.5702	2.4106	6.5820	6.5820		7.3046	6.5546	1.3955	5.9102	3.7964	3.8719	5.0131	6.0293	2.1521	7.7882	5.9018	3.3951	7.1434	7.5316	1.0843	8.2997	7.4885	2.1548
C18	4.3213	4.7616	2.8070	5.1149	5.0472	2.4192	5.8652	4.8287	2.4141	5.5240	6.3697	1.3936	6.8423	6.0092	1.3955	6.5546	7.3046		7.1529	7.1529	3.4010	5.9469	3.9752	3.3988	5.3168	6.8192	2.1521	7.5723	6.2033	2.1547	7.1044	8.3183	1.0839	8.0665	8.0797
C19	4.3213	4.7616	5.0472	2.8070	5.1149	4.8287	2.4192	5.8652	6.3697	2.4141	5.5240	6.0092	1.3936	6.8423	7.3046	1.3955	6.5546	7.1529		7.1529	3.9752	3.4010	5.9469	6.8192	3.3988	5.3168	6.2033	2.1521	7.5723	8.3183	2.1547	7.1044	8.0797	1.0839	8.0665
C20	4.3213	4.7616	5.1149	5.0472	2.8070	5.8652	4.8287	2.4192	5.5240	6.3697	2.4141	6.8423	6.0092	1.3936	6.5546	7.3046	1.3955	7.1529	7.1529		5.9469	3.9752	3.4010	5.3168	6.8192	3.3988	7.5723	6.2033	2.1521	7.1044	8.3183	2.1547	8.0665	8.0797	1.0839
H21	2.7596	3.6689	2.1504	2.5300	3.6155	1.0845	2.7889	3.6794	3.3921	3.1151	4.8808	2.1539	3.5282	4.9625	3.8719	3.7964	5.9102	3.4010	3.9752	5.9469		3.0742	3.0742	4.2866	3.5758	5.2592	2.4746	4.2069	5.3926	4.9561	4.6042	6.8870	4.2965	4.8650	6.9425
H22	2.7596	3.6689	3.6155	2.1504	2.5300	3.6794	1.0845	2.7889	4.8808	3.3921	3.1151	4.9625	2.1539	3.5282	5.9102	3.8719	3.7964	5.9469	3.4010	3.9752	3.0742		3.0742	5.2592	4.2866	3.5758	5.3926	2.4746	4.2069	6.8870	4.9561	4.6042	6.9425	4.2965	4.8650
H23	2.7596	3.6689	2.5300	3.6155	2.1504	2.7889	3.6794	1.0845	3.1151	4.8808	3.3921	3.5282	4.9625	2.1539	3.7964	5.9102	3.8719	3.9752	5.9469	3.4010	3.0742	3.0742		3.5758	5.2592	4.2866	4.2069	5.3926	2.4746	4.6042	6.8870	4.9561	4.8650	6.9425	4.2965
H24	2.6903	2.4440	2.1492	4.1064	3.1816	3.3907	5.2007	3.6403	1.0861	4.6505	4.0144	3.8659	6.4640	4.7215	2.1521	6.0293	5.0131	3.3988	6.8192	5.3168	4.2866	5.2592	3.5758		4.2328	4.2328	4.9502	7.3341	5.3706	2.4758	6.6414	5.8216	4.2955	7.8849	6.2826
H25	2.6903	2.4440	3.1816	2.1492	4.1064	3.6403	3.3907	5.2007	4.0144	1.0861	4.6505	4.7215	3.8659	6.4640	5.0131	2.1521	6.0293	5.3168	3.3988	6.8192	3.5758	4.2866	5.2592	4.2328		4.2328	5.3706	4.9502	7.3341	5.8216	2.4758	6.6414	6.2826	4.2955	7.8849
H26	2.6903	2.4440	4.1064	3.1816	2.1492	5.2007	3.6403	3.3907	4.6505	4.0144	1.0861	6.4640	4.7215	3.8659	6.0293	5.0131	2.1521	6.8192	5.3168	3.3988	5.2592	3.5758	4.2866	4.2328	4.2328		7.3341	5.3706	4.9502	6.6414	5.8216	2.4758	7.8849	6.2826	4.2955
H27	4.6971	5.4338	3.4032	4.8919	5.4737	2.1493	5.2529	5.1668	3.8641	5.2495	6.8570	1.0843	5.9001	6.3499	3.3951	5.9018	7.7882	2.1521	6.2033	7.5723	2.4746	5.3926	4.2069	4.9502	5.3706	7.3341		6.4670	6.4670	4.2942	6.4700	8.8340	2.4820	6.9536	8.4925
H28	4.6971	5.4338	5.4737	3.4032	4.8919	5.1668	2.1493	5.2529	6.8570	3.8641	5.2495	6.3499	1.0843	5.9001	7.7882	3.3951	5.9018	7.5723	2.1521	6.2033	4.2069	2.4746	5.3926	7.3341	4.9502	5.3706	6.4670		6.4670	8.8340	4.2942	6.4700	8.4925	2.4820	6.9536
H29	4.6971	5.4338	4.8919	5.4737	3.4032	5.2529	5.1668	2.1493	5.2495	6.8570	3.8641	5.9001	6.3499	1.0843	5.9018	7.7882	3.3951	6.2033	7.5723	2.1521	5.3926	4.2069	2.4746	5.3706	7.3341	4.9502	6.4670	6.4670		6.4700	8.8340	4.2942	6.9536	8.4925	2.4820
H30	4.6609	4.6939	3.4072	5.8672	5.2075	3.8716	6.8521	5.1553	2.1489	6.2805	6.2786	3.3953	8.0142	6.1819	1.0843	7.5316	7.1434	2.1547	8.3183	7.1044	4.9561	6.8870	4.6042	2.4758	5.8216	6.6414	4.2942	8.8340	6.4700		8.0418	8.0418	2.4849	9.3200	7.9797
H31	4.6609	4.6939	5.2075	3.4072	5.8672	5.1553	3.8716	6.8521	6.2786	2.1489	6.2805	6.1819	3.3953	8.0142	7.1434	1.0843	7.5316	7.1044	2.1547	8.3183	4.6042	4.9561	6.8870	6.6414	2.4758	5.8216	6.4700	4.2942	8.8340	8.0418		8.0418	7.9797	2.4849	9.3200
H32	4.6609	4.6939	5.8672	5.2075	3.4072	6.8521	5.1553	3.8716	6.2805	6.2786	2.1489	8.0142	6.1819	3.3953	7.5316	7.1434	1.0843	8.3183	7.1044	2.1547	6.8870	4.6042	4.9561	5.8216	6.6414	2.4758	8.8340	6.4700	4.2942	8.0418	8.0418		9.3200	7.9797	2.4849
H33	5.4051	5.8235	3.8909	6.1679	6.0917	3.4018	6.8772	5.7736	3.3973	6.5204	7.4143	2.1534	7.7987	6.8746	2.1548	7.4885	8.2997	1.0839	8.0797	8.0665	4.2965	6.9425	4.8650	4.2955	6.2826	7.8849	2.4820	8.4925	6.9536	2.4849	7.9797	9.3200		8.9474	8.9474
H34	5.4051	5.8235	6.0917	3.8909	6.1679	5.7736	3.4018	6.8772	7.4143	3.3973	6.5204	6.8746	2.1534	7.7987	8.2997	2.1548	7.4885	8.0665	1.0839	8.0797	4.8650	4.2965	6.9425	7.8849	4.2955	6.2826	6.9536	2.4820	8.4925	9.3200	2.4849	7.9797	8.9474		8.9474
H35	5.4051	5.8235	6.1679	6.0917	3.8909	6.8772	5.7736	3.4018	6.5204	7.4143	3.3973	7.7987	6.8746	2.1534	7.4885	8.2997	2.1548	8.0797	8.0665	1.0839	6.9425	4.8650	4.2965	6.2826	7.8849	4.2955	8.4925	6.9536	2.4820	7.9797	9.3200	2.4849	8.9474	8.9474

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.113	C1	C3	C9	119.006
C1	C4	C7	122.113	C1	C4	C10	119.006
C1	C5	C8	122.113	C1	C5	C11	119.006
H2	C1	C3	107.068	H2	C1	C4	107.068
H2	C1	C5	107.068	C3	C1	C4	111.764
C3	C1	C5	111.764	C3	C6	C12	120.436
C3	C6	H21	119.520	C3	C9	C15	120.831
C3	C9	H24	119.139	C4	C1	C5	111.764
C4	C7	C13	120.436	C4	C7	H22	119.520
C4	C10	C16	120.831	C4	C10	H25	119.139
C5	C8	C14	120.436	C5	C8	H23	119.520
C5	C11	C17	120.831	C5	C11	H26	119.139
C6	C3	C9	118.827	C6	C12	C18	120.313
C6	C12	H27	119.633	C7	C4	C10	118.827
C7	C13	C19	120.313	C7	C13	H28	119.633
C8	C5	C11	118.827	C8	C14	C20	120.313
C8	C14	H29	119.633	C9	C15	C18	119.983
C9	C15	H30	119.874	C10	C16	C19	119.983
C10	C16	H31	119.874	C11	C17	C20	119.983
C11	C17	H32	119.874	C12	C5	H21	26.832
C12	C18	C15	119.609	C12	C18	H33	120.210
C13	C7	H22	120.043	C13	C19	C16	119.609
C13	C19	H34	120.210	C14	C8	H23	120.043
C14	C20	C17	119.609	C14	C20	H35	120.210
C15	C9	H24	120.029	C15	C18	H33	120.181
C16	C10	H25	120.029	C16	C19	H34	120.181
C17	C11	H26	120.029	C17	C20	H35	120.181
C18	C12	H27	120.053	C18	C15	H30	120.143
C19	C13	H28	120.053	C19	C16	H31	120.143
C20	C14	H29	120.053	C20	C17	H32	120.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/6-31G(2df,p)

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 C19H16 (Triphenylmethane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)