CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-731.449596
Energy at 298.15K
HF Energy	-728.873680
Nuclear repulsion energy	1277.068713

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.01288	0.01288	0.00751

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
H2	0.000	0.000	1.886
C3	0.000	1.470	0.349
C4	1.273	-0.735	0.349
C5	-1.273	-0.735	0.349
C6	0.717	1.930	-0.770
C7	1.313	-1.586	-0.770
C8	-2.030	-0.344	-0.770
C9	-0.779	2.392	1.078
C10	2.461	-0.521	1.078
C11	-1.682	-1.871	1.078
C12	0.653	3.281	-1.155
C13	2.515	-2.206	-1.155
C14	-3.168	-1.075	-1.155
C15	-0.841	3.741	0.700
C16	3.660	-1.142	0.700
C17	-2.819	-2.599	0.700
C18	-0.124	4.190	-0.423
C19	3.691	-1.988	-0.423
C20	-3.567	-2.203	-0.423
H21	1.336	1.232	-1.343
H22	0.399	-1.773	-1.343
H23	-1.735	0.541	-1.343
H24	-1.345	2.044	1.950
H25	2.443	0.143	1.950
H26	-1.097	-2.187	1.950
H27	1.220	3.622	-2.029
H28	2.527	-2.867	-2.029
H29	-3.747	-0.755	-2.029
H30	-1.449	4.443	1.282
H31	4.572	-0.967	1.282
H32	-3.123	-3.476	1.282
H33	-0.169	5.244	-0.720
H34	4.626	-2.475	-0.720
H35	-4.457	-2.769	-0.720

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		1.1069	1.5321	1.5321	1.5321	2.5768	2.5768	2.5768	2.5335	2.5335	2.5335	3.8644	3.8644	3.8644	3.8351	3.8351	3.8351	4.3612	4.3612	4.3612	2.7942	2.7942	2.7942	2.7128	2.7128	2.7128	4.7427	4.7427	4.7427	4.7000	4.7000	4.7000	5.4567	5.4567	5.4567
H2	1.1069		2.1272	2.1272	2.1272	3.3608	3.3608	3.3608	2.6427	2.6427	2.6427	4.5210	4.5210	4.5210	4.0137	4.0137	4.0137	4.7861	4.7861	4.7861	3.7054	3.7054	3.7054	2.4480	2.4480	2.4480	5.4712	5.4712	5.4712	4.7120	4.7120	4.7120	5.8584	5.8584	5.8584
C3	1.5321	2.1272		2.5468	2.5468	1.4064	3.5096	2.9438	1.4097	3.2490	3.8111	2.4427	4.7016	4.3333	2.4465	4.5104	4.9628	2.8301	5.1165	5.1780	2.1691	3.6803	2.5956	2.1685	3.2082	4.1408	3.4310	5.5548	4.9643	3.4357	5.2642	5.9238	3.9257	6.1734	6.2429
C4	1.5321	2.1272	2.5468		2.5468	2.9438	1.4064	3.5096	3.8111	1.4097	3.2490	4.3333	2.4427	4.7016	4.9628	2.4465	4.5104	5.1780	2.8301	5.1165	2.5956	2.1691	3.6803	4.1408	2.1685	3.2082	4.9643	3.4310	5.5548	5.9238	3.4357	5.2642	6.2429	3.9257	6.1734
C5	1.5321	2.1272	2.5468	2.5468		3.5096	2.9438	1.4064	3.2490	3.8111	1.4097	4.7016	4.3333	2.4427	4.5104	4.9628	2.4465	5.1165	5.1780	2.8301	3.6803	2.5956	2.1691	3.2082	4.1408	2.1685	5.5548	4.9643	3.4310	5.2642	5.9238	3.4357	6.1734	6.2429	3.9257
C6	2.5768	3.3608	1.4064	2.9438	3.5096		3.5661	3.5661	2.4218	3.5307	4.8596	1.4063	4.5267	4.9266	2.8048	4.5009	5.9308	2.4368	4.9309	5.9626	1.0948	3.7610	2.8758	3.4155	3.6839	5.2577	2.1680	5.2797	5.3589	3.9006	5.2405	6.9414	3.4306	5.8897	6.9888
C7	2.5768	3.3608	3.5096	1.4064	2.9438	3.5661		3.5661	4.8596	2.4218	3.5307	4.9266	1.4063	4.5267	5.9308	2.8048	4.5009	5.9626	2.4368	4.9309	2.8758	1.0948	3.7610	5.2577	3.4155	3.6839	5.3589	2.1680	5.2797	6.9414	3.9006	5.2405	6.9888	3.4306	5.8897
C8	2.5768	3.3608	2.9438	3.5096	1.4064	3.5661	3.5661		3.5307	4.8596	2.4218	4.5267	4.9266	1.4063	4.5009	5.9308	2.8048	4.9309	5.9626	2.4368	3.7610	2.8758	1.0948	3.6839	5.2577	3.4155	5.2797	5.3589	2.1680	5.2405	6.9414	3.9006	5.8897	6.9888	3.4306
C9	2.5335	2.6427	1.4097	3.8111	3.2490	2.4218	4.8596	3.5307		4.3577	4.3577	2.7972	6.0812	4.7656	1.4019	5.6868	5.4053	2.4317	6.4356	5.5801	3.4174	4.9597	3.1934	1.0970	4.0251	4.6728	3.8930	6.9457	5.3254	2.1668	6.3212	6.3225	3.4257	7.4926	6.5871
C10	2.5335	2.6427	3.2490	1.4097	3.8111	3.5307	2.4218	4.8596	4.3577		4.3577	4.7656	2.7972	6.0812	5.4053	1.4019	5.6868	5.5801	2.4317	6.4356	3.1934	3.4173	4.9597	4.6728	1.0970	4.0251	5.3254	3.8930	6.9457	6.3225	2.1668	6.3212	6.5871	3.4257	7.4926
C11	2.5335	2.6427	3.8111	3.2490	1.4097	4.8596	3.5307	2.4218	4.3577	4.3577		6.0812	4.7656	2.7972	5.6868	5.4053	1.4019	6.4356	5.5801	2.4317	4.9597	3.1934	3.4174	4.0251	4.6728	1.0970	6.9457	5.3254	3.8930	6.3212	6.3225	2.1668	7.4926	6.5871	3.4257
C12	3.8644	4.5210	2.4427	4.3333	4.7016	1.4063	4.9266	4.5267	2.7972	4.7656	6.0812		5.7948	5.7948	2.4255	5.6605	7.0761	1.4025	6.1256	6.9585	2.1680	5.0646	3.6399	3.8942	4.7632	6.5275	1.0958	6.4868	6.0345	3.4211	6.2718	8.1154	2.1719	7.0076	7.9309
C13	3.8644	4.5210	4.7016	2.4427	4.3333	4.5267	1.4063	4.9266	6.0812	2.7972	4.7656	5.7948		5.7948	7.0761	2.4255	5.6605	6.9585	1.4025	6.1256	3.6399	2.1680	5.0646	6.5275	3.8942	4.7632	6.0345	1.0958	6.4868	8.1154	3.4211	6.2718	7.9309	2.1719	7.0076
C14	3.8644	4.5210	4.3333	4.7016	2.4427	4.9266	4.5267	1.4063	4.7656	6.0812	2.7972	5.7948	5.7948		5.6605	7.0761	2.4255	6.1256	6.9585	1.4025	5.0646	3.6399	2.1680	4.7632	6.5275	3.8942	6.4868	6.0345	1.0958	6.2718	8.1153	3.4211	7.0076	7.9309	2.1719
C15	3.8351	4.0137	2.4465	4.9628	4.5104	2.8048	5.9308	4.5009	1.4019	5.4053	5.6868	2.4255	7.0761	5.6605		6.6411	6.6411	1.4057	7.3904	6.6343	3.8995	6.0096	3.8995	2.1672	5.0293	6.0639	3.4212	7.9030	6.0079	1.0958	7.1975	7.5913	2.1742	8.3992	7.5800
C16	3.8351	4.0137	4.5104	2.4465	4.9628	4.5009	2.8048	5.9308	5.6868	1.4019	5.4053	5.6605	2.4255	7.0761	6.6411		6.6411	6.6343	1.4057	7.3904	3.8995	3.8995	6.0096	6.0639	2.1672	5.0293	6.0079	3.4212	7.9030	7.5913	1.0958	7.1975	7.5800	2.1742	8.3992
C17	3.8351	4.0137	4.9628	4.5104	2.4465	5.9308	4.5009	2.8048	5.4053	5.6868	1.4019	7.0761	5.6605	2.4255	6.6411	6.6411		7.3904	6.6343	1.4057	6.0096	3.8995	3.8995	5.0293	6.0639	2.1672	7.9030	6.0079	3.4212	7.1975	7.5913	1.0958	8.3992	7.5800	2.1742
C18	4.3612	4.7861	2.8301	5.1780	5.1165	2.4368	5.9626	4.9309	2.4317	5.5801	6.4356	1.4025	6.9585	6.1256	1.4057	6.6343	7.3904		7.2612	7.2612	3.4250	6.0571	4.0936	3.4247	5.3480	6.8740	2.1697	7.7085	6.3370	2.1733	7.1803	8.4068	1.0955	8.1905	8.2027
C19	4.3612	4.7861	5.1165	2.8301	5.1780	4.9309	2.4368	5.9626	6.4356	2.4317	5.5801	6.1256	1.4025	6.9585	7.3904	1.4057	6.6343	7.2612		7.2612	4.0936	3.4250	6.0571	6.8740	3.4247	5.3480	6.3370	2.1697	7.7085	8.4068	2.1733	7.1803	8.2027	1.0955	8.1905
C20	4.3612	4.7861	5.1780	5.1165	2.8301	5.9626	4.9309	2.4368	5.5801	6.4356	2.4317	6.9585	6.1256	1.4025	6.6343	7.3904	1.4057	7.2612	7.2612		6.0571	4.0936	3.4250	5.3480	6.8740	3.4247	7.7085	6.3370	2.1697	7.1803	8.4068	2.1733	8.1905	8.2027	1.0955
H21	2.7942	3.7054	2.1691	2.5956	3.6803	1.0948	2.8758	3.7610	3.4174	3.1934	4.9597	2.1680	3.6399	5.0646	3.8995	3.8995	6.0096	3.4250	4.0936	6.0571		3.1485	3.1485	4.3236	3.6404	5.3347	2.4893	4.3237	5.5007	4.9953	4.7108	6.9960	4.3298	4.9953	7.0677
H22	2.7942	3.7054	3.6803	2.1691	2.5956	3.7610	1.0948	2.8758	4.9597	3.4173	3.1934	5.0646	2.1680	3.6399	6.0096	3.8995	3.8995	6.0571	3.4250	4.0936	3.1485		3.1485	5.3347	4.3236	3.6404	5.5007	2.4893	4.3237	6.9960	4.9953	4.7108	7.0677	4.3298	4.9953
H23	2.7942	3.7054	2.5956	3.6803	2.1691	2.8758	3.7610	1.0948	3.1934	4.9597	3.4174	3.6399	5.0646	2.1680	3.8995	6.0096	3.8995	4.0936	6.0571	3.4250	3.1485	3.1485		3.6404	5.3347	4.3236	4.3237	5.5007	2.4893	4.7108	6.9960	4.9953	4.9953	7.0677	4.3298
H24	2.7128	2.4480	2.1685	4.1408	3.2082	3.4155	5.2577	3.6839	1.0970	4.6728	4.0251	3.8942	6.5275	4.7632	2.1672	6.0639	5.0293	3.4247	6.8740	5.3480	4.3236	5.3347	3.6404		4.2386	4.2386	4.9900	7.4128	5.4250	2.4922	6.6729	5.8377	4.3305	7.9507	6.3223
H25	2.7128	2.4480	3.2082	2.1685	4.1408	3.6839	3.4155	5.2577	4.0251	1.0970	4.6728	4.7632	3.8942	6.5275	5.0293	2.1672	6.0639	5.3480	3.4247	6.8740	3.6404	4.3236	5.3347	4.2386		4.2386	5.4250	4.9900	7.4128	5.8377	2.4922	6.6729	6.3223	4.3305	7.9507
H26	2.7128	2.4480	4.1408	3.2082	2.1685	5.2577	3.6839	3.4155	4.6728	4.0251	1.0970	6.5275	4.7632	3.8942	6.0639	5.0293	2.1672	6.8740	5.3480	3.4247	5.3347	3.6404	4.3236	4.2386	4.2386		7.4128	5.4250	4.9900	6.6729	5.8377	2.4922	7.9507	6.3223	4.3305
H27	4.7427	5.4712	3.4310	4.9643	5.5548	2.1680	5.3589	5.2797	3.8930	5.3254	6.9457	1.0958	6.0345	6.4868	3.4212	6.0079	7.9030	2.1697	6.3370	7.7085	2.4893	5.5007	4.3237	4.9900	5.4250	7.4128		6.6200	6.6200	4.3304	6.5769	8.9557	2.5039	7.1059	8.6471
H28	4.7427	5.4712	5.5548	3.4310	4.9643	5.2797	2.1680	5.3589	6.9457	3.8930	5.3254	6.4868	1.0958	6.0345	7.9030	3.4212	6.0079	7.7085	2.1697	6.3370	4.3237	2.4893	5.5007	7.4128	4.9900	5.4250	6.6200		6.6200	8.9557	4.3304	6.5769	8.6471	2.5039	7.1059
H29	4.7427	5.4712	4.9643	5.5548	3.4310	5.3589	5.2797	2.1680	5.3254	6.9457	3.8930	6.0345	6.4868	1.0958	6.0079	7.9030	3.4212	6.3370	7.7085	2.1697	5.5007	4.3237	2.4893	5.4250	7.4128	4.9900	6.6200	6.6200		6.5769	8.9557	4.3304	7.1059	8.6471	2.5039
H30	4.7000	4.7120	3.4357	5.9238	5.2642	3.9006	6.9414	5.2405	2.1668	6.3225	6.3212	3.4211	8.1154	6.2718	1.0958	7.5913	7.1975	2.1733	8.4068	7.1803	4.9953	6.9960	4.7108	2.4922	5.8377	6.6729	4.3304	8.9557	6.5769		8.0940	8.0940	2.5075	9.4218	8.0659
H31	4.7000	4.7120	5.2642	3.4357	5.9238	5.2405	3.9006	6.9414	6.3212	2.1668	6.3225	6.2718	3.4211	8.1153	7.1975	1.0958	7.5913	7.1803	2.1733	8.4068	4.7108	4.9953	6.9960	6.6729	2.4922	5.8377	6.5769	4.3304	8.9557	8.0940		8.0940	8.0659	2.5075	9.4218
H32	4.7000	4.7120	5.9238	5.2642	3.4357	6.9414	5.2405	3.9006	6.3225	6.3212	2.1668	8.1154	6.2718	3.4211	7.5913	7.1975	1.0958	8.4068	7.1803	2.1733	6.9960	4.7108	4.9953	5.8377	6.6729	2.4922	8.9557	6.5769	4.3304	8.0940	8.0940		9.4218	8.0659	2.5075
H33	5.4567	5.8584	3.9257	6.2429	6.1734	3.4306	6.9888	5.8897	3.4257	6.5871	7.4926	2.1719	7.9309	7.0076	2.1742	7.5800	8.3992	1.0955	8.2027	8.1905	4.3298	7.0677	4.9953	4.3305	6.3223	7.9507	2.5039	8.6471	7.1059	2.5075	8.0659	9.4218		9.0872	9.0872
H34	5.4567	5.8584	6.1734	3.9257	6.2429	5.8897	3.4306	6.9888	7.4926	3.4257	6.5871	7.0076	2.1719	7.9309	8.3992	2.1742	7.5800	8.1905	1.0955	8.2027	4.9953	4.3298	7.0677	7.9507	4.3305	6.3223	7.1059	2.5039	8.6471	9.4218	2.5075	8.0659	9.0872		9.0872
H35	5.4567	5.8584	6.2429	6.1734	3.9257	6.9888	5.8897	3.4306	6.5871	7.4926	3.4257	7.9309	7.0076	2.1719	7.5800	8.3992	2.1742	8.2027	8.1905	1.0955	7.0677	4.9953	4.3298	6.3223	7.9507	4.3305	8.6471	7.1059	2.5039	8.0659	9.4218	2.5075	9.0872	9.0872

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.489	C1	C3	C9	118.849
C1	C4	C7	122.489	C1	C4	C10	118.849
C1	C5	C8	122.489	C1	C5	C11	118.849
H2	C1	C3	106.309	H2	C1	C4	106.309
H2	C1	C5	106.309	C3	C1	C4	112.439
C3	C1	C5	112.439	C3	C6	C12	120.567
C3	C6	H21	119.762	C3	C9	C15	120.950
C3	C9	H24	119.260	C4	C1	C5	112.439
C4	C7	C13	120.567	C4	C7	H22	119.762
C4	C10	C16	120.950	C4	C10	H25	119.260
C5	C8	C14	120.567	C5	C8	H23	119.762
C5	C11	C17	120.950	C5	C11	H26	119.260
C6	C3	C9	118.635	C6	C12	C18	120.351
C6	C12	H27	119.589	C7	C4	C10	118.635
C7	C13	C19	120.351	C7	C13	H28	119.589
C8	C5	C11	118.635	C8	C14	C20	120.351
C8	C14	H29	119.589	C9	C15	C18	120.019
C9	C15	H30	119.845	C10	C16	C19	120.019
C10	C16	H31	119.845	C11	C17	C20	120.019
C11	C17	H32	119.845	C12	C5	H21	26.578
C12	C18	C15	119.477	C12	C18	H33	120.287
C13	C7	H22	119.669	C13	C19	C16	119.477
C13	C19	H34	120.287	C14	C8	H23	119.669
C14	C20	C17	119.477	C14	C20	H35	120.287
C15	C9	H24	119.789	C15	C18	H33	120.236
C16	C10	H25	119.789	C16	C19	H34	120.236
C17	C11	H26	119.789	C17	C20	H35	120.236
C18	C12	H27	120.060	C18	C15	H30	120.135
C19	C13	H28	120.059	C19	C16	H31	120.135
C20	C14	H29	120.059	C20	C17	H32	120.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)