CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-732.077157
Energy at 298.15K
HF Energy	-729.071219
Nuclear repulsion energy	1291.981583

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at MP2/Def2TZVPP

A	B	C
0.01324	0.01324	0.00773

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
H2	0.000	0.000	1.928
C3	0.000	1.440	0.377
C4	1.247	-0.720	0.377
C5	-1.247	-0.720	0.377
C6	0.706	1.858	-0.752
C7	1.256	-1.540	-0.752
C8	-1.961	-0.318	-0.752
C9	-0.759	2.377	1.087
C10	2.438	-0.531	1.087
C11	-1.679	-1.846	1.087
C12	0.652	3.189	-1.167
C13	2.436	-2.159	-1.167
C14	-3.088	-1.030	-1.167
C15	-0.811	3.707	0.677
C16	3.616	-1.151	0.677
C17	-2.804	-2.556	0.677
C18	-0.105	4.117	-0.455
C19	3.618	-1.968	-0.455
C20	-3.513	-2.149	-0.455
H21	1.306	1.144	-1.303
H22	0.338	-1.703	-1.303
H23	-1.644	0.559	-1.303
H24	-1.314	2.059	1.962
H25	2.440	0.109	1.962
H26	-1.126	-2.168	1.962
H27	1.207	3.497	-2.043
H28	2.425	-2.794	-2.043
H29	-3.632	-0.703	-2.043
H30	-1.399	4.420	1.240
H31	4.527	-0.998	1.240
H32	-3.128	-3.422	1.240
H33	-0.141	5.150	-0.774
H34	4.531	-2.453	-0.774
H35	-4.389	-2.697	-0.774

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		1.0943	1.5108	1.5108	1.5108	2.5419	2.5419	2.5419	2.5084	2.5084	2.5084	3.8205	3.8205	3.8205	3.7977	3.7977	3.7977	4.3151	4.3151	4.3151	2.7530	2.7530	2.7530	2.6909	2.6909	2.6909	4.6865	4.6865	4.6865	4.6540	4.6540	4.6540	5.3966	5.3966	5.3966
H2	1.0943		2.1160	2.1160	2.1160	3.3359	3.3359	3.3359	2.6333	2.6333	2.6333	4.4912	4.4912	4.4912	3.9952	3.9952	3.9952	4.7578	4.7578	4.7578	3.6678	3.6678	3.6678	2.4429	2.4429	2.4429	5.4274	5.4274	5.4274	4.6869	4.6869	4.6869	5.8170	5.8170	5.8170
C3	1.5108	2.1160		2.4949	2.4949	1.3955	3.4256	2.8661	1.3990	3.2152	3.7582	2.4225	4.6126	4.2452	2.4258	4.4585	4.8915	2.8050	5.0397	5.0912	2.1492	3.5807	2.5107	2.1495	3.1999	4.0984	3.3983	5.4473	4.8632	3.4028	5.2143	5.8455	3.8865	6.0833	6.1410
C4	1.5108	2.1160	2.4949		2.4949	2.8661	1.3955	3.4256	3.7582	1.3990	3.2152	4.2452	2.4225	4.6126	4.8915	2.4258	4.4585	5.0912	2.8050	5.0397	2.5107	2.1492	3.5807	4.0984	2.1495	3.1999	4.8632	3.3983	5.4473	5.8455	3.4028	5.2143	6.1410	3.8865	6.0833
C5	1.5108	2.1160	2.4949	2.4949		3.4256	2.8661	1.3955	3.2152	3.7582	1.3990	4.6126	4.2452	2.4225	4.4585	4.8915	2.4258	5.0397	5.0912	2.8050	3.5807	2.5107	2.1492	3.1999	4.0984	2.1495	5.4473	4.8632	3.3983	5.2143	5.8455	3.4028	6.0833	6.1410	3.8865
C6	2.5419	3.3359	1.3955	2.8661	3.4256		3.4417	3.4417	2.4077	3.4774	4.7735	1.3956	4.3932	4.7852	2.7864	4.4229	5.8175	2.4188	4.8171	5.8259	1.0835	3.6219	2.7403	3.3891	3.6652	5.1887	2.1467	5.1247	5.2004	3.8683	5.1702	6.8218	3.3995	5.7627	6.8341
C7	2.5419	3.3359	3.4256	1.3955	2.8661	3.4417		3.4417	4.7735	2.4077	3.4774	4.7852	1.3956	4.3932	5.8175	2.7864	4.4229	5.8259	2.4188	4.8171	2.7403	1.0835	3.6219	5.1887	3.3891	3.6652	5.2004	2.1467	5.1247	6.8218	3.8683	5.1701	6.8341	3.3995	5.7627
C8	2.5419	3.3359	2.8661	3.4256	1.3955	3.4417	3.4417		3.4774	4.7735	2.4077	4.3932	4.7852	1.3956	4.4229	5.8175	2.7864	4.8171	5.8259	2.4188	3.6219	2.7403	1.0835	3.6652	5.1887	3.3891	5.1247	5.2004	2.1467	5.1701	6.8218	3.8683	5.7627	6.8341	3.3995
C9	2.5084	2.6333	1.3990	3.7582	3.2152	2.4077	4.7735	3.4774		4.3224	4.3224	2.7805	5.9889	4.7025	1.3921	5.6350	5.3564	2.4149	6.3573	5.5185	3.3911	4.8546	3.1309	1.0841	4.0183	4.6430	3.8625	6.8325	5.2487	2.1461	6.2740	6.2663	3.3958	7.4006	6.5111
C10	2.5084	2.6333	3.2152	1.3990	3.7582	3.4774	2.4077	4.7735	4.3224		4.3224	4.7025	2.7805	5.9889	5.3564	1.3921	5.6350	5.5185	2.4149	6.3573	3.1309	3.3911	4.8546	4.6430	1.0841	4.0183	5.2487	3.8625	6.8325	6.2663	2.1461	6.2740	6.5111	3.3958	7.4006
C11	2.5084	2.6333	3.7582	3.2152	1.3990	4.7735	3.4774	2.4077	4.3224	4.3224		5.9889	4.7025	2.7805	5.6350	5.3564	1.3921	6.3573	5.5185	2.4149	4.8546	3.1309	3.3911	4.0183	4.6430	1.0841	6.8325	5.2487	3.8625	6.2740	6.2663	2.1461	7.4006	6.5111	3.3958
C12	3.8205	4.4912	2.4225	4.2452	4.6126	1.3956	4.7852	4.3932	2.7805	4.7025	5.9889		5.6377	5.6377	2.4109	5.5693	6.9538	1.3936	5.9913	6.8084	2.1513	4.9041	3.4936	3.8646	4.7409	6.4534	1.0820	6.3014	5.8546	3.3937	6.1923	7.9866	2.1516	6.8574	7.7600
C13	3.8205	4.4912	4.6126	2.4225	4.2452	4.3932	1.3956	4.7852	5.9889	2.7805	4.7025	5.6377		5.6377	6.9538	2.4109	5.5693	6.8084	1.3936	5.9913	3.4936	2.1513	4.9041	6.4534	3.8646	4.7409	5.8546	1.0820	6.3014	7.9866	3.3937	6.1923	7.7600	2.1516	6.8574
C14	3.8205	4.4912	4.2452	4.6126	2.4225	4.7852	4.3932	1.3956	4.7025	5.9889	2.7805	5.6377	5.6377		5.5693	6.9538	2.4109	5.9913	6.8084	1.3935	4.9041	3.4936	2.1513	4.7409	6.4534	3.8646	6.3014	5.8546	1.0820	6.1923	7.9866	3.3937	6.8574	7.7600	2.1516
C15	3.7977	3.9952	2.4258	4.8915	4.4585	2.7864	5.8175	4.4229	1.3921	5.3564	5.6350	2.4109	6.9538	5.5693		6.5723	6.5723	1.3962	7.2871	6.5478	3.8698	5.8746	3.8108	2.1490	5.0170	6.0215	3.3941	7.7549	5.9000	1.0820	7.1385	7.5166	2.1535	8.2813	7.4778
C16	3.7977	3.9952	4.4585	2.4258	4.8915	4.4229	2.7864	5.8175	5.6350	1.3921	5.3564	5.5693	2.4109	6.9538	6.5723		6.5723	6.5478	1.3962	7.2871	3.8108	3.8698	5.8746	6.0215	2.1490	5.0170	5.9000	3.3941	7.7549	7.5166	1.0820	7.1385	7.4778	2.1535	8.2813
C17	3.7977	3.9952	4.8915	4.4585	2.4258	5.8175	4.4229	2.7864	5.3564	5.6350	1.3921	6.9538	5.5693	2.4109	6.5723	6.5723		7.2871	6.5478	1.3962	5.8746	3.8108	3.8698	5.0170	6.0215	2.1490	7.7549	5.9000	3.3941	7.1385	7.5166	1.0820	8.2813	7.4778	2.1535
C18	4.3151	4.7578	2.8050	5.0912	5.0397	2.4188	5.8259	4.8171	2.4149	5.5185	6.3573	1.3936	6.8084	5.9913	1.3962	6.5478	7.2871		7.1334	7.1334	3.3986	5.8985	3.9684	3.3970	5.3277	6.8104	2.1514	7.5292	6.1812	2.1538	7.1061	8.2975	1.0815	8.0467	8.0558
C19	4.3151	4.7578	5.0397	2.8050	5.0912	4.8171	2.4188	5.8259	6.3573	2.4149	5.5185	5.9913	1.3936	6.8084	7.2871	1.3962	6.5478	7.1334		7.1334	3.9684	3.3986	5.8985	6.8104	3.3970	5.3277	6.1812	2.1514	7.5292	8.2975	2.1538	7.1061	8.0558	1.0815	8.0467
C20	4.3151	4.7578	5.0912	5.0397	2.8050	5.8259	4.8171	2.4188	5.5185	6.3573	2.4149	6.8084	5.9913	1.3935	6.5478	7.2871	1.3962	7.1334	7.1334		5.8985	3.9684	3.3986	5.3277	6.8104	3.3970	7.5292	6.1812	2.1514	7.1061	8.2975	2.1538	8.0467	8.0558	1.0815
H21	2.7530	3.6678	2.1492	2.5107	3.5807	1.0835	2.7403	3.6219	3.3911	3.1309	4.8546	2.1513	3.4936	4.9041	3.8698	3.8108	5.8746	3.3986	3.9684	5.8985		3.0074	3.0074	4.2855	3.6083	5.2483	2.4691	4.1602	5.3245	4.9517	4.6296	6.8540	4.2922	4.8592	6.8901
H22	2.7530	3.6678	3.5807	2.1492	2.5107	3.6219	1.0835	2.7403	4.8546	3.3911	3.1309	4.9041	2.1513	3.4936	5.8746	3.8698	3.8108	5.8985	3.3986	3.9684	3.0074		3.0074	5.2483	4.2855	3.6083	5.3245	2.4691	4.1602	6.8540	4.9517	4.6296	6.8901	4.2922	4.8592
H23	2.7530	3.6678	2.5107	3.5807	2.1492	2.7403	3.6219	1.0835	3.1309	4.8546	3.3911	3.4936	4.9041	2.1513	3.8108	5.8746	3.8698	3.9684	5.8985	3.3986	3.0074	3.0074		3.6083	5.2483	4.2855	4.1602	5.3245	2.4691	4.6296	6.8540	4.9517	4.8592	6.8901	4.2922
H24	2.6909	2.4429	2.1495	4.0984	3.1999	3.3891	5.1887	3.6652	1.0841	4.6430	4.0183	3.8646	6.4534	4.7409	2.1490	6.0215	5.0170	3.3970	6.8104	5.3277	4.2855	5.2483	3.6083		4.2308	4.2308	4.9466	7.3198	5.3896	2.4704	6.6327	5.8180	4.2912	7.8740	6.2898
H25	2.6909	2.4429	3.1999	2.1495	4.0984	3.6652	3.3891	5.1887	4.0183	1.0841	4.6430	4.7409	3.8646	6.4534	5.0170	2.1490	6.0215	5.3277	3.3970	6.8104	3.6083	4.2855	5.2483	4.2308		4.2308	5.3896	4.9466	7.3198	5.8180	2.4704	6.6327	6.2898	4.2912	7.8740
H26	2.6909	2.4429	4.0984	3.1999	2.1495	5.1887	3.6652	3.3891	4.6430	4.0183	1.0841	6.4534	4.7409	3.8646	6.0215	5.0170	2.1490	6.8104	5.3277	3.3970	5.2483	3.6083	4.2855	4.2308	4.2308		7.3198	5.3896	4.9466	6.6327	5.8180	2.4704	7.8740	6.2898	4.2912
H27	4.6865	5.4274	3.3983	4.8632	5.4473	2.1467	5.2004	5.1247	3.8625	5.2487	6.8325	1.0820	5.8546	6.3014	3.3941	5.9000	7.7549	2.1514	6.1812	7.5292	2.4691	5.3245	4.1602	4.9466	5.3896	7.3198		6.4083	6.4083	4.2922	6.4821	8.8005	2.4819	6.9326	8.4442
H28	4.6865	5.4274	5.4473	3.3983	4.8632	5.1247	2.1467	5.2004	6.8325	3.8625	5.2487	6.3014	1.0820	5.8546	7.7549	3.3941	5.9000	7.5292	2.1514	6.1812	4.1602	2.4691	5.3245	7.3198	4.9466	5.3896	6.4083		6.4083	8.8005	4.2922	6.4821	8.4442	2.4819	6.9326
H29	4.6865	5.4274	4.8632	5.4473	3.3983	5.2004	5.1247	2.1467	5.2487	6.8325	3.8625	5.8546	6.3014	1.0820	5.9000	7.7549	3.3941	6.1812	7.5292	2.1514	5.3245	4.1602	2.4691	5.3896	7.3198	4.9466	6.4083	6.4083		6.4821	8.8005	4.2922	6.9326	8.4442	2.4819
H30	4.6540	4.6869	3.4028	5.8455	5.2143	3.8683	6.8218	5.1701	2.1461	6.2663	6.2740	3.3937	7.9866	6.1923	1.0820	7.5166	7.1385	2.1538	8.2975	7.1061	4.9517	6.8540	4.6296	2.4704	5.8180	6.6327	4.2922	8.8005	6.4821		8.0301	8.0301	2.4840	9.2978	7.9782
H31	4.6540	4.6869	5.2143	3.4028	5.8455	5.1702	3.8683	6.8218	6.2740	2.1461	6.2663	6.1923	3.3937	7.9866	7.1385	1.0820	7.5166	7.1061	2.1538	8.2975	4.6296	4.9517	6.8540	6.6327	2.4704	5.8180	6.4821	4.2922	8.8005	8.0301		8.0301	7.9782	2.4840	9.2978
H32	4.6540	4.6869	5.8455	5.2143	3.4028	6.8218	5.1701	3.8683	6.2663	6.2740	2.1461	7.9866	6.1923	3.3937	7.5166	7.1385	1.0820	8.2975	7.1061	2.1538	6.8540	4.6296	4.9517	5.8180	6.6327	2.4704	8.8005	6.4821	4.2922	8.0301	8.0301		9.2978	7.9782	2.4840
H33	5.3966	5.8170	3.8865	6.1410	6.0833	3.3995	6.8341	5.7627	3.3958	6.5111	7.4006	2.1516	7.7600	6.8574	2.1535	7.4778	8.2813	1.0815	8.0558	8.0467	4.2922	6.8901	4.8592	4.2912	6.2898	7.8740	2.4819	8.4442	6.9326	2.4840	7.9782	9.2978		8.9232	8.9232
H34	5.3966	5.8170	6.0833	3.8865	6.1410	5.7627	3.3995	6.8341	7.4006	3.3958	6.5111	6.8574	2.1516	7.7600	8.2813	2.1535	7.4778	8.0467	1.0815	8.0558	4.8592	4.2922	6.8901	7.8740	4.2912	6.2898	6.9326	2.4819	8.4442	9.2978	2.4840	7.9782	8.9232		8.9232
H35	5.3966	5.8170	6.1410	6.0833	3.8865	6.8341	5.7627	3.3995	6.5111	7.4006	3.3958	7.7600	6.8574	2.1516	7.4778	8.2813	2.1535	8.0558	8.0467	1.0815	6.8901	4.8592	4.2922	6.2898	7.8740	4.2912	8.4442	6.9326	2.4819	7.9782	9.2978	2.4840	8.9232	8.9232

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.945	C1	C3	C9	119.045
C1	C4	C7	121.945	C1	C4	C10	119.045
C1	C5	C8	121.945	C1	C5	C11	119.045
H2	C1	C3	107.556	H2	C1	C4	107.556
H2	C1	C5	107.556	C3	C1	C4	111.317
C3	C1	C5	111.317	C3	C6	C12	120.434
C3	C6	H21	119.683	C3	C9	C15	120.710
C3	C9	H24	119.376	C4	C1	C5	111.317
C4	C7	C13	120.434	C4	C7	H22	119.684
C4	C10	C16	120.710	C4	C10	H25	119.376
C5	C8	C14	120.433	C5	C8	H23	119.684
C5	C11	C17	120.710	C5	C11	H26	119.376
C6	C3	C9	118.987	C6	C12	C18	120.273
C6	C12	H27	119.555	C7	C4	C10	118.987
C7	C13	C19	120.273	C7	C13	H28	119.555
C8	C5	C11	118.987	C8	C14	C20	120.273
C8	C14	H29	119.555	C9	C15	C18	120.016
C9	C15	H30	119.799	C10	C16	C19	120.016
C10	C16	H31	119.799	C11	C17	C20	120.016
C11	C17	H32	119.799	C12	C5	H21	26.858
C12	C18	C15	119.582	C12	C18	H33	120.233
C13	C7	H22	119.880	C13	C19	C16	119.582
C13	C19	H34	120.233	C14	C8	H23	119.880
C14	C20	C17	119.582	C14	C20	H35	120.233
C15	C9	H24	119.914	C15	C18	H33	120.185
C16	C10	H25	119.914	C16	C19	H34	120.185
C17	C11	H26	119.914	C17	C20	H35	120.185
C18	C12	H27	120.171	C18	C15	H30	120.185
C19	C13	H28	120.172	C19	C16	H31	120.185
C20	C14	H29	120.172	C20	C17	H32	120.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)