CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-732.364792
Energy at 298.15K
HF Energy	-729.051263
Nuclear repulsion energy	1299.261973

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=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.01341	0.01341	0.00782

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.832
H2	0.000	0.000	1.924
C3	0.000	1.437	0.385
C4	1.245	-0.719	0.385
C5	-1.245	-0.719	0.385
C6	0.735	1.868	-0.713
C7	1.250	-1.571	-0.713
C8	-1.985	-0.297	-0.713
C9	-0.802	2.355	1.057
C10	2.441	-0.483	1.057
C11	-1.638	-1.872	1.057
C12	0.662	3.188	-1.138
C13	2.430	-2.167	-1.138
C14	-3.092	-1.021	-1.138
C15	-0.874	3.675	0.641
C16	3.620	-1.081	0.641
C17	-2.746	-2.594	0.641
C18	-0.142	4.095	-0.463
C19	3.618	-1.924	-0.463
C20	-3.475	-2.171	-0.463
H21	1.371	1.169	-1.232
H22	0.327	-1.771	-1.232
H23	-1.698	0.603	-1.232
H24	-1.378	2.027	1.909
H25	2.444	0.180	1.909
H26	-1.066	-2.207	1.909
H27	1.237	3.508	-1.991
H28	2.419	-2.825	-1.991
H29	-3.656	-0.683	-1.991
H30	-1.496	4.373	1.175
H31	4.536	-0.891	1.175
H32	-3.039	-3.482	1.175
H33	-0.195	5.120	-0.789
H34	4.532	-2.391	-0.789
H35	-4.336	-2.729	-0.789

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		1.0924	1.5051	1.5051	1.5051	2.5327	2.5327	2.5327	2.4983	2.4983	2.4983	3.8054	3.8054	3.8054	3.7823	3.7823	3.7823	4.2974	4.2974	4.2974	2.7393	2.7393	2.7393	2.6772	2.6772	2.6772	4.6689	4.6689	4.6689	4.6350	4.6350	4.6350	5.3738	5.3738	5.3738
H2	1.0924		2.1057	2.1057	2.1057	3.3139	3.3139	3.3139	2.6348	2.6348	2.6348	4.4695	4.4695	4.4695	3.9894	3.9894	3.9894	4.7423	4.7423	4.7423	3.6340	3.6340	3.6340	2.4508	2.4508	2.4508	5.3999	5.3999	5.3999	4.6825	4.6825	4.6825	5.7975	5.7975	5.7975
C3	1.5051	2.1057		2.4897	2.4897	1.3898	3.4376	2.8558	1.3919	3.1774	3.7538	2.4130	4.6065	4.2336	2.4159	4.4168	4.8846	2.7936	5.0109	5.0812	2.1369	3.6083	2.4889	2.1373	3.1430	4.0913	3.3853	5.4466	4.8485	3.3886	5.1592	5.8366	3.8701	6.0473	6.1271
C4	1.5051	2.1057	2.4897		2.4897	2.8558	1.3898	3.4376	3.7538	1.3919	3.1774	4.2336	2.4130	4.6065	4.8846	2.4159	4.4168	5.0812	2.7936	5.0109	2.4889	2.1369	3.6083	4.0913	2.1373	3.1430	4.8485	3.3853	5.4466	5.8366	3.3886	5.1592	6.1271	3.8701	6.0473
C5	1.5051	2.1057	2.4897	2.4897		3.4376	2.8558	1.3898	3.1774	3.7538	1.3919	4.6065	4.2336	2.4130	4.4168	4.8846	2.4159	5.0109	5.0812	2.7936	3.6083	2.4889	2.1369	3.1430	4.0913	2.1373	5.4466	4.8485	3.3853	5.1592	5.8366	3.3886	6.0473	6.1271	3.8701
C6	2.5327	3.3139	1.3898	2.8558	3.4376		3.4770	3.4770	2.3946	3.4008	4.7704	1.3890	4.3974	4.8140	2.7729	4.3413	5.8192	2.4071	4.7698	5.8400	1.0779	3.6989	2.7912	3.3712	3.5559	5.1694	2.1386	5.1469	5.2369	3.8499	5.0614	6.8146	3.3834	5.7056	6.8455
C7	2.5327	3.3139	3.4376	1.3898	2.8558	3.4770		3.4770	4.7704	2.3946	3.4008	4.8140	1.3890	4.3974	5.8192	2.7729	4.3413	5.8400	2.4071	4.7698	2.7912	1.0779	3.6989	5.1694	3.3712	3.5559	5.2369	2.1386	5.1469	6.8146	3.8499	5.0614	6.8454	3.3834	5.7056
C8	2.5327	3.3139	2.8558	3.4376	1.3898	3.4770	3.4770		3.4008	4.7704	2.3946	4.3974	4.8140	1.3890	4.3413	5.8192	2.7729	4.7698	5.8400	2.4071	3.6989	2.7912	1.0779	3.5559	5.1694	3.3712	5.1469	5.2369	2.1386	5.0614	6.8146	3.8499	5.7056	6.8455	3.3834
C9	2.4983	2.6348	1.3919	3.7538	3.1774	2.3946	4.7704	3.4008		4.3095	4.3095	2.7667	5.9765	4.6321	1.3857	5.6154	5.3336	2.4029	6.3373	5.4719	3.3718	4.8523	3.0188	1.0794	3.9998	4.6481	3.8438	6.8191	5.1635	2.1374	6.2486	6.2526	3.3793	7.3745	6.4610
C10	2.4983	2.6348	3.1774	1.3919	3.7538	3.4008	2.3946	4.7704	4.3095		4.3095	4.6321	2.7667	5.9765	5.3336	1.3857	5.6154	5.4719	2.4029	6.3373	3.0188	3.3718	4.8523	4.6481	1.0794	3.9998	5.1635	3.8438	6.8191	6.2526	2.1374	6.2486	6.4610	3.3793	7.3745
C11	2.4983	2.6348	3.7538	3.1774	1.3919	4.7704	3.4008	2.3946	4.3095	4.3095		5.9765	4.6321	2.7667	5.6154	5.3336	1.3857	6.3373	5.4719	2.4029	4.8523	3.0188	3.3718	3.9998	4.6481	1.0794	6.8191	5.1635	3.8438	6.2486	6.2526	2.1374	7.3745	6.4610	3.3793
C12	3.8054	4.4695	2.4130	4.2336	4.6065	1.3890	4.8140	4.3974	2.7667	4.6321	5.9765		5.6400	5.6401	2.4000	5.4896	6.9438	1.3874	5.9439	6.8040	2.1421	4.9720	3.5019	3.8461	4.6379	6.4323	1.0771	6.3225	5.8617	3.3780	6.0823	7.9716	2.1419	6.7987	7.7537
C13	3.8054	4.4695	4.6065	2.4130	4.2336	4.3974	1.3890	4.8140	5.9765	2.7667	4.6321	5.6400		5.6400	6.9438	2.4000	5.4896	6.8040	1.3874	5.9439	3.5019	2.1421	4.9720	6.4323	3.8461	4.6379	5.8617	1.0771	6.3225	7.9716	3.3780	6.0823	7.7537	2.1419	6.7987
C14	3.8054	4.4695	4.2336	4.6065	2.4130	4.8140	4.3974	1.3890	4.6321	5.9765	2.7667	5.6401	5.6400		5.4896	6.9438	2.4000	5.9439	6.8040	1.3874	4.9720	3.5019	2.1421	4.6379	6.4323	3.8461	6.3225	5.8617	1.0771	6.0823	7.9716	3.3780	6.7987	7.7537	2.1419
C15	3.7823	3.9894	2.4159	4.8846	4.4168	2.7729	5.8192	4.3413	1.3857	5.3336	5.6154	2.4000	6.9438	5.4896		6.5429	6.5429	1.3896	7.2628	6.4933	3.8507	5.8836	3.6917	2.1397	4.9834	6.0198	3.3778	7.7474	5.8017	1.0770	7.0991	7.4969	2.1432	8.2499	7.4193
C16	3.7823	3.9894	4.4168	2.4159	4.8846	4.3413	2.7729	5.8192	5.6154	1.3857	5.3336	5.4896	2.4000	6.9438	6.5429		6.5429	6.4933	1.3896	7.2628	3.6917	3.8507	5.8836	6.0198	2.1397	4.9834	5.8017	3.3778	7.7474	7.4969	1.0770	7.0991	7.4193	2.1432	8.2499
C17	3.7823	3.9894	4.8846	4.4168	2.4159	5.8192	4.3413	2.7729	5.3336	5.6154	1.3857	6.9438	5.4896	2.4000	6.5429	6.5429		7.2628	6.4933	1.3896	5.8836	3.6917	3.8507	4.9834	6.0198	2.1397	7.7474	5.8017	3.3778	7.0991	7.4969	1.0770	8.2499	7.4193	2.1432
C18	4.2974	4.7423	2.7936	5.0812	5.0109	2.4071	5.8400	4.7698	2.4029	5.4719	6.3373	1.3874	6.8040	5.9439	1.3896	6.4933	7.2628		7.0975	7.0975	3.3829	5.9356	3.8999	3.3811	5.2582	6.7966	2.1404	7.5355	6.1246	2.1432	7.0307	8.2763	1.0765	8.0014	8.0166
C19	4.2974	4.7423	5.0109	2.7936	5.0812	4.7698	2.4071	5.8400	6.3373	2.4029	5.4719	5.9439	1.3874	6.8040	7.2628	1.3896	6.4933	7.0975		7.0975	3.8999	3.3829	5.9356	6.7966	3.3811	5.2582	6.1246	2.1404	7.5355	8.2763	2.1432	7.0307	8.0166	1.0765	8.0014
C20	4.2974	4.7423	5.0812	5.0109	2.7936	5.8400	4.7698	2.4071	5.4719	6.3373	2.4029	6.8040	5.9439	1.3874	6.4933	7.2628	1.3896	7.0975	7.0975		5.9356	3.8999	3.3829	5.2582	6.7966	3.3811	7.5355	6.1246	2.1404	7.0307	8.2763	2.1432	8.0014	8.0166	1.0765
H21	2.7393	3.6340	2.1369	2.4889	3.6083	1.0779	2.7912	3.6989	3.3718	3.0188	4.8523	2.1421	3.5019	4.9720	3.8507	3.6917	5.8836	3.3829	3.8999	5.9356		3.1202	3.1202	4.2612	3.4639	5.2155	2.4624	4.1983	5.4104	4.9277	4.4783	6.8468	4.2730	4.7813	6.9254
H22	2.7393	3.6340	3.6083	2.1369	2.4889	3.6989	1.0779	2.7912	4.8523	3.3718	3.0188	4.9720	2.1421	3.5019	5.8836	3.8507	3.6917	5.9356	3.3829	3.8999	3.1202		3.1202	5.2155	4.2612	3.4639	5.4104	2.4624	4.1983	6.8468	4.9277	4.4783	6.9254	4.2730	4.7813
H23	2.7393	3.6340	2.4889	3.6083	2.1369	2.7912	3.6989	1.0779	3.0188	4.8523	3.3718	3.5019	4.9720	2.1421	3.6917	5.8836	3.8507	3.8999	5.9356	3.3829	3.1202	3.1202		3.4639	5.2155	4.2612	4.1983	5.4104	2.4624	4.4783	6.8468	4.9277	4.7813	6.9254	4.2730
H24	2.6772	2.4508	2.1373	4.0913	3.1430	3.3712	5.1694	3.5559	1.0794	4.6481	3.9998	3.8461	6.4323	4.6379	2.1397	6.0198	4.9834	3.3811	6.7966	5.2582	4.2612	5.2155	3.4639		4.2448	4.2448	4.9232	7.2915	5.2672	2.4615	6.6347	5.8009	4.2714	7.8559	6.2170
H25	2.6772	2.4508	3.1430	2.1373	4.0913	3.5559	3.3712	5.1694	3.9998	1.0794	4.6481	4.6379	3.8461	6.4323	4.9834	2.1397	6.0198	5.2582	3.3811	6.7966	3.4639	4.2612	5.2155	4.2448		4.2448	5.2672	4.9232	7.2915	5.8009	2.4615	6.6347	6.2170	4.2714	7.8559
H26	2.6772	2.4508	4.0913	3.1430	2.1373	5.1694	3.5559	3.3712	4.6481	3.9998	1.0794	6.4323	4.6379	3.8461	6.0198	4.9834	2.1397	6.7966	5.2582	3.3811	5.2155	3.4639	4.2612	4.2448	4.2448		7.2915	5.2672	4.9232	6.6347	5.8009	2.4615	7.8559	6.2170	4.2714
H27	4.6689	5.3999	3.3853	4.8485	5.4466	2.1386	5.2369	5.1469	3.8438	5.1635	6.8191	1.0771	5.8617	6.3225	3.3778	5.8017	7.7474	2.1404	6.1246	7.5355	2.4624	5.4104	4.1983	4.9232	5.2672	7.2915		6.4420	6.4420	4.2709	6.3447	8.7846	2.4686	6.8626	8.4498
H28	4.6689	5.3999	5.4466	3.3853	4.8485	5.1469	2.1386	5.2369	6.8191	3.8438	5.1635	6.3225	1.0771	5.8617	7.7474	3.3778	5.8017	7.5355	2.1404	6.1246	4.1983	2.4624	5.4104	7.2915	4.9232	5.2672	6.4420		6.4420	8.7846	4.2709	6.3447	8.4498	2.4686	6.8626
H29	4.6689	5.3999	4.8485	5.4466	3.3853	5.2369	5.1469	2.1386	5.1635	6.8191	3.8438	5.8617	6.3225	1.0771	5.8017	7.7474	3.3778	6.1246	7.5355	2.1404	5.4104	4.1983	2.4624	5.2672	7.2915	4.9232	6.4420	6.4420		6.3447	8.7846	4.2709	6.8626	8.4498	2.4686
H30	4.6350	4.6825	3.3886	5.8366	5.1592	3.8499	6.8146	5.0614	2.1374	6.2526	6.2486	3.3780	7.9716	6.0823	1.0770	7.4969	7.0991	2.1432	8.2763	7.0307	4.9277	6.8468	4.4783	2.4615	5.8009	6.6347	4.2709	8.7846	6.3447		8.0059	8.0059	2.4712	9.2707	7.8974
H31	4.6350	4.6825	5.1592	3.3886	5.8366	5.0614	3.8499	6.8146	6.2486	2.1374	6.2526	6.0823	3.3780	7.9716	7.0991	1.0770	7.4969	7.0307	2.1432	8.2763	4.4783	4.9277	6.8468	6.6347	2.4615	5.8009	6.3447	4.2709	8.7846	8.0059		8.0059	7.8974	2.4712	9.2707
H32	4.6350	4.6825	5.8366	5.1592	3.3886	6.8146	5.0614	3.8499	6.2526	6.2486	2.1374	7.9716	6.0823	3.3780	7.4969	7.0991	1.0770	8.2763	7.0307	2.1432	6.8468	4.4783	4.9277	5.8009	6.6347	2.4615	8.7846	6.3447	4.2709	8.0059	8.0059		9.2707	7.8974	2.4712
H33	5.3738	5.7975	3.8701	6.1271	6.0473	3.3834	6.8454	5.7056	3.3793	6.4610	7.3745	2.1419	7.7537	6.7987	2.1432	7.4193	8.2499	1.0765	8.0166	8.0014	4.2730	6.9254	4.7813	4.2714	6.2170	7.8559	2.4686	8.4498	6.8626	2.4712	7.8974	9.2707		8.8744	8.8744
H34	5.3738	5.7975	6.0473	3.8701	6.1271	5.7056	3.3834	6.8455	7.3745	3.3793	6.4610	6.7987	2.1419	7.7537	8.2499	2.1432	7.4193	8.0014	1.0765	8.0166	4.7813	4.2730	6.9254	7.8559	4.2714	6.2170	6.8626	2.4686	8.4498	9.2707	2.4712	7.8974	8.8744		8.8744
H35	5.3738	5.7975	6.1271	6.0473	3.8701	6.8455	5.7056	3.3834	6.4610	7.3745	3.3793	7.7537	6.7987	2.1419	7.4193	8.2499	2.1432	8.0166	8.0014	1.0765	6.9254	4.7813	4.2730	6.2170	7.8559	4.2714	8.4498	6.8626	2.4686	7.8974	9.2707	2.4712	8.8744	8.8744

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.012	C1	C3	C9	119.114
C1	C4	C7	122.012	C1	C4	C10	119.114
C1	C5	C8	122.012	C1	C5	C11	119.114
H2	C1	C3	107.252	H2	C1	C4	107.252
H2	C1	C5	107.252	C3	C1	C4	111.596
C3	C1	C5	111.596	C3	C6	C12	120.540
C3	C6	H21	119.449	C3	C9	C15	120.864
C3	C9	H24	119.196	C4	C1	C5	111.596
C4	C7	C13	120.540	C4	C7	H22	119.449
C4	C10	C16	120.864	C4	C10	H25	119.196
C5	C8	C14	120.540	C5	C8	H23	119.449
C5	C11	C17	120.864	C5	C11	H26	119.196
C6	C3	C9	118.821	C6	C12	C18	120.222
C6	C12	H27	119.737	C7	C4	C10	118.821
C7	C13	C19	120.222	C7	C13	H28	119.737
C8	C5	C11	118.821	C8	C14	C20	120.222
C8	C14	H29	119.737	C9	C15	C18	119.953
C9	C15	H30	119.913	C10	C16	C19	119.953
C10	C16	H31	119.913	C11	C17	C20	119.953
C11	C17	H32	119.913	C12	C5	H21	26.883
C12	C18	C15	119.598	C12	C18	H33	120.234
C13	C7	H22	120.010	C13	C19	C16	119.598
C13	C19	H34	120.234	C14	C8	H23	120.010
C14	C20	C17	119.598	C14	C20	H35	120.234
C15	C9	H24	119.939	C15	C18	H33	120.166
C16	C10	H25	119.939	C16	C19	H34	120.166
C17	C11	H26	119.939	C17	C20	H35	120.166
C18	C12	H27	120.040	C18	C15	H30	120.134
C19	C13	H28	120.040	C19	C16	H31	120.134
C20	C14	H29	120.040	C20	C17	H32	120.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)