CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-732.924417
Energy at 298.15K
HF Energy	-732.924417
Nuclear repulsion energy	1279.345726

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3092	3.41
2	A	3118	3083	23.03
3	A	3110	3075	20.81
4	A	3101	3066	0.01
5	A	3092	3057	5.37
6	A	2951	2918	7.87
7	A	1604	1586	0.01
8	A	1580	1562	2.84
9	A	1483	1466	0.97
10	A	1437	1421	10.18
11	A	1340	1325	0.04
12	A	1301	1286	1.99
13	A	1173	1160	0.60
14	A	1157	1144	0.00
15	A	1152	1139	0.01
16	A	1080	1068	15.48
17	A	1029	1017	0.26
18	A	993	982	0.10
19	A	934	924	0.06
20	A	919	908	0.00
21	A	893	883	0.95
22	A	825	816	0.00
23	A	806	797	2.18
24	A	718	710	30.27
25	A	680	672	28.91
26	A	649	642	1.49
27	A	614	608	0.60
28	A	456	451	3.25
29	A	397	392	0.01
30	A	264	261	0.09
31	A	207	205	0.41
32	A	89	88	0.21
33	A	43	43	0.00
34	E	3127	3092	26.46
34	E	3127	3092	26.46
35	E	3118	3083	13.85
35	E	3118	3083	13.84
36	E	3110	3075	5.74
36	E	3110	3075	5.74
37	E	3101	3066	0.00
37	E	3101	3066	0.00
38	E	3092	3057	5.25
38	E	3092	3057	5.25
39	E	1598	1580	13.06
39	E	1598	1580	13.05
40	E	1584	1566	0.54
40	E	1584	1566	0.54
41	E	1482	1465	23.76
41	E	1482	1465	23.76
42	E	1443	1427	3.54
42	E	1443	1427	3.54
43	E	1350	1335	1.05
43	E	1350	1335	1.05
44	E	1318	1303	0.30
44	E	1318	1303	0.30
45	E	1237	1223	1.68
45	E	1237	1223	1.69
46	E	1179	1166	1.24
46	E	1179	1166	1.24
47	E	1169	1155	1.18
47	E	1169	1155	1.18
48	E	1153	1140	0.09
48	E	1153	1140	0.09
49	E	1076	1064	0.82
49	E	1076	1064	0.82
50	E	1030	1019	11.06
50	E	1030	1019	11.06
51	E	993	982	1.43
51	E	993	982	1.43
52	E	933	922	0.09
52	E	933	922	0.09
53	E	917	907	0.04
53	E	917	907	0.04
54	E	894	883	1.73
54	E	894	883	1.73
55	E	854	844	0.71
55	E	854	844	0.71
56	E	822	813	0.05
56	E	822	813	0.05
57	E	736	727	28.27
57	E	736	727	28.28
58	E	677	669	36.72
58	E	677	669	36.71
59	E	619	612	2.26
59	E	619	612	2.26
60	E	598	592	13.01
60	E	598	592	13.02
61	E	484	479	4.60
61	E	484	479	4.60
62	E	394	389	0.25
62	E	394	389	0.25
63	E	292	288	0.65
63	E	292	288	0.65
64	E	225	222	0.67
64	E	225	222	0.67
65	E	62	61	0.14
65	E	62	61	0.14
66	E	31	31	0.05
66	E	31	31	0.05

Unscaled Zero Point Vibrational Energy (zpe) 61850.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 61157.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/TZVP

A	B	C
0.01288	0.01288	0.00753

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
H2	0.000	0.000	1.848
C3	0.000	1.471	0.327
C4	1.274	-0.736	0.327
C5	-1.274	-0.736	0.327
C6	0.693	1.940	-0.797
C7	1.334	-1.570	-0.797
C8	-2.027	-0.370	-0.797
C9	-0.746	2.389	1.085
C10	2.442	-0.548	1.085
C11	-1.696	-1.840	1.085
C12	0.634	3.291	-1.159
C13	2.533	-2.194	-1.159
C14	-3.167	-1.097	-1.159
C15	-0.804	3.737	0.728
C16	3.638	-1.173	0.728
C17	-2.834	-2.564	0.728
C18	-0.114	4.193	-0.400
C19	3.688	-1.998	-0.400
C20	-3.575	-2.195	-0.400
H21	1.293	1.246	-1.389
H22	0.433	-1.742	-1.389
H23	-1.725	0.497	-1.389
H24	-1.292	2.037	1.964
H25	2.410	0.100	1.964
H26	-1.118	-2.137	1.964
H27	1.182	3.638	-2.038
H28	2.560	-2.842	-2.038
H29	-3.741	-0.796	-2.038
H30	-1.386	4.434	1.334
H31	4.533	-1.017	1.334
H32	-3.147	-3.417	1.334
H33	-0.154	5.248	-0.680
H34	4.622	-2.490	-0.680
H35	-4.467	-2.758	-0.680

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		1.1045	1.5289	1.5289	1.5289	2.5728	2.5728	2.5728	2.5257	2.5257	2.5257	3.8539	3.8539	3.8539	3.8222	3.8222	3.8222	4.3478	4.3478	4.3478	2.7876	2.7876	2.7876	2.7032	2.7032	2.7032	4.7296	4.7296	4.7296	4.6833	4.6833	4.6833	5.4396	5.4396	5.4396
H2	1.1045		2.1161	2.1161	2.1161	3.3530	3.3530	3.3530	2.6165	2.6165	2.6165	4.5029	4.5029	4.5029	3.9829	3.9829	3.9829	4.7591	4.7591	4.7591	3.7015	3.7015	3.7015	2.4148	2.4148	2.4148	5.4529	5.4529	5.4529	4.6742	4.6742	4.6742	5.8270	5.8270	5.8270
C3	1.5289	2.1161		2.5479	2.5479	1.4014	3.5061	2.9601	1.4045	3.2580	3.7967	2.4336	4.6967	4.3394	2.4373	4.5148	4.9475	2.8199	5.1154	5.1717	2.1600	3.6684	2.6211	2.1609	3.2197	4.1170	3.4184	5.5454	4.9729	3.4229	5.2683	5.9005	3.9117	6.1698	6.2332
C4	1.5289	2.1161	2.5479		2.5479	2.9601	1.4014	3.5061	3.7967	1.4045	3.2580	4.3394	2.4336	4.6967	4.9475	2.4373	4.5148	5.1717	2.8199	5.1154	2.6211	2.1600	3.6684	4.1170	2.1609	3.2197	4.9729	3.4184	5.5454	5.9005	3.4229	5.2683	6.2332	3.9117	6.1698
C5	1.5289	2.1161	2.5479	2.5479		3.5061	2.9601	1.4014	3.2580	3.7967	1.4045	4.6967	4.3394	2.4336	4.5148	4.9475	2.4373	5.1154	5.1717	2.8199	3.6684	2.6211	2.1600	3.2197	4.1170	2.1609	5.5454	4.9729	3.4184	5.2683	5.9005	3.4229	6.1698	6.2332	3.9117
C6	2.5728	3.3530	1.4014	2.9601	3.5061		3.5688	3.5688	2.4107	3.5768	4.8519	1.3994	4.5401	4.9246	2.7915	4.5487	5.9212	2.4256	4.9643	5.9559	1.0920	3.7392	2.8779	3.4018	3.7360	5.2470	2.1589	5.2822	5.3562	3.8836	5.2950	6.9279	3.4160	5.9230	6.9795
C7	2.5728	3.3530	3.5061	1.4014	2.9601	3.5688		3.5688	4.8519	2.4107	3.5768	4.9246	1.3994	4.5401	5.9212	2.7915	4.5487	5.9559	2.4256	4.9643	2.8779	1.0920	3.7392	5.2470	3.4018	3.7360	5.3562	2.1589	5.2822	6.9279	3.8836	5.2950	6.9795	3.4160	5.9230
C8	2.5728	3.3530	2.9601	3.5061	1.4014	3.5688	3.5688		3.5768	4.8519	2.4107	4.5401	4.9246	1.3994	4.5487	5.9212	2.7915	4.9643	5.9559	2.4256	3.7392	2.8779	1.0920	3.7360	5.2470	3.4018	5.2822	5.3562	2.1589	5.2950	6.9279	3.8836	5.9230	6.9795	3.4160
C9	2.5257	2.6165	1.4045	3.7967	3.2580	2.4107	4.8519	3.5768		4.3347	4.3347	2.7842	6.0656	4.8005	1.3954	5.6593	5.3872	2.4204	6.4118	5.5872	3.4029	4.9572	3.2646	1.0935	3.9962	4.6258	3.8764	6.9314	5.3726	2.1578	6.2874	6.2882	3.4112	7.4654	6.5916
C10	2.5257	2.6165	3.2580	1.4045	3.7967	3.5768	2.4107	4.8519	4.3347		4.3347	4.8005	2.7842	6.0656	5.3872	1.3954	5.6593	5.5872	2.4204	6.4118	3.2646	3.4029	4.9572	4.6258	1.0935	3.9962	5.3726	3.8764	6.9314	6.2882	2.1578	6.2874	6.5916	3.4112	7.4654
C11	2.5257	2.6165	3.7967	3.2580	1.4045	4.8519	3.5768	2.4107	4.3347	4.3347		6.0656	4.8005	2.7842	5.6593	5.3872	1.3954	6.4118	5.5872	2.4204	4.9572	3.2646	3.4029	3.9962	4.6258	1.0935	6.9314	5.3726	3.8764	6.2874	6.2882	2.1578	7.4654	6.5916	3.4112
C12	3.8539	4.5029	2.4336	4.3394	4.6967	1.3994	4.9246	4.5401	2.7842	4.8005	6.0656		5.8045	5.8045	2.4141	5.7018	7.0620	1.3965	6.1549	6.9557	2.1607	5.0424	3.6640	3.8777	4.8052	6.5030	1.0922	6.4883	6.0508	3.4065	6.3231	8.0940	2.1634	7.0396	7.9267
C13	3.8539	4.5029	4.6967	2.4336	4.3394	4.5401	1.3994	4.9246	6.0656	2.7842	4.8005	5.8045		5.8045	7.0620	2.4141	5.7018	6.9557	1.3965	6.1549	3.6640	2.1607	5.0424	6.5030	3.8777	4.8052	6.0508	1.0922	6.4883	8.0940	3.4065	6.3231	7.9267	2.1634	7.0396
C14	3.8539	4.5029	4.3394	4.6967	2.4336	4.9246	4.5401	1.3994	4.8005	6.0656	2.7842	5.8045	5.8045		5.7018	7.0620	2.4141	6.1549	6.9557	1.3965	5.0424	3.6640	2.1607	4.8052	6.5030	3.8777	6.4883	6.0508	1.0922	6.3231	8.0940	3.4065	7.0396	7.9267	2.1634
C15	3.8222	3.9829	2.4373	4.9475	4.5148	2.7915	5.9212	4.5487	1.3954	5.3872	5.6593	2.4141	7.0620	5.7018		6.6202	6.6202	1.3988	7.3715	6.6436	3.8834	6.0026	3.9788	2.1577	5.0076	6.0109	3.4064	7.8899	6.0685	1.0922	7.1726	7.5526	2.1651	8.3781	7.5884
C16	3.8222	3.9829	4.5148	2.4373	4.9475	4.5487	2.7915	5.9212	5.6593	1.3954	5.3872	5.7018	2.4141	7.0620	6.6202		6.6202	6.6436	1.3988	7.3715	3.9788	3.8834	6.0026	6.0109	2.1577	5.0076	6.0685	3.4064	7.8899	7.5526	1.0922	7.1726	7.5884	2.1651	8.3781
C17	3.8222	3.9829	4.9475	4.5148	2.4373	5.9212	4.5487	2.7915	5.3872	5.6593	1.3954	7.0620	5.7018	2.4141	6.6202	6.6202		7.3715	6.6436	1.3988	6.0026	3.9788	3.8834	5.0076	6.0109	2.1577	7.8899	6.0685	3.4064	7.1726	7.5526	1.0922	8.3781	7.5884	2.1651
C18	4.3478	4.7591	2.8199	5.1717	5.1154	2.4256	5.9559	4.9643	2.4204	5.5872	6.4118	1.3965	6.9557	6.1549	1.3988	6.6436	7.3715		7.2657	7.2657	3.4123	6.0423	4.1523	3.4097	5.3579	6.8317	2.1612	7.7028	6.3824	2.1639	7.1935	8.3745	1.0918	8.1959	8.2066
C19	4.3478	4.7591	5.1154	2.8199	5.1717	4.9643	2.4256	5.9559	6.4118	2.4204	5.5872	6.1549	1.3965	6.9557	7.3715	1.3988	6.6436	7.2657		7.2657	4.1523	3.4123	6.0423	6.8317	3.4097	5.3579	6.3824	2.1612	7.7028	8.3745	2.1639	7.1935	8.2066	1.0918	8.1959
C20	4.3478	4.7591	5.1717	5.1154	2.8199	5.9559	4.9643	2.4256	5.5872	6.4118	2.4204	6.9557	6.1549	1.3965	6.6436	7.3715	1.3988	7.2657	7.2657		6.0423	4.1523	3.4123	5.3579	6.8317	3.4097	7.7028	6.3824	2.1612	7.1935	8.3745	2.1639	8.1959	8.2066	1.0918
H21	2.7876	3.7015	2.1600	2.6211	3.6684	1.0920	2.8779	3.7392	3.4029	3.2646	4.9572	2.1607	3.6640	5.0424	3.8834	3.9788	6.0026	3.4123	4.1523	6.0423		3.1096	3.1096	4.3067	3.7151	5.3384	2.4812	4.3291	5.4710	4.9755	4.7996	6.9910	4.3141	5.0541	7.0505
H22	2.7876	3.7015	3.6684	2.1600	2.6211	3.7392	1.0920	2.8779	4.9572	3.4029	3.2646	5.0424	2.1607	3.6640	6.0026	3.8834	3.9788	6.0423	3.4123	4.1523	3.1096		3.1096	5.3384	4.3067	3.7151	5.4710	2.4812	4.3291	6.9910	4.9755	4.7996	7.0505	4.3141	5.0541
H23	2.7876	3.7015	2.6211	3.6684	2.1600	2.8779	3.7392	1.0920	3.2646	4.9572	3.4029	3.6640	5.0424	2.1607	3.9788	6.0026	3.8834	4.1523	6.0423	3.4123	3.1096	3.1096		3.7151	5.3384	4.3067	4.3291	5.4710	2.4812	4.7996	6.9910	4.9755	5.0541	7.0505	4.3141
H24	2.7032	2.4148	2.1609	4.1170	3.2197	3.4018	5.2470	3.7360	1.0935	4.6258	3.9962	3.8777	6.5030	4.8052	2.1577	6.0109	5.0076	3.4097	6.8317	5.3579	4.3067	5.3384	3.7151		4.1777	4.1777	4.9699	7.3932	5.4809	2.4807	6.6072	5.7955	4.3122	7.9030	6.3294
H25	2.7032	2.4148	3.2197	2.1609	4.1170	3.7360	3.4018	5.2470	3.9962	1.0935	4.6258	4.8052	3.8777	6.5030	5.0076	2.1577	6.0109	5.3579	3.4097	6.8317	3.7151	4.3067	5.3384	4.1777		4.1777	5.4809	4.9699	7.3932	5.7955	2.4807	6.6072	6.3294	4.3122	7.9030
H26	2.7032	2.4148	4.1170	3.2197	2.1609	5.2470	3.7360	3.4018	4.6258	3.9962	1.0935	6.5030	4.8052	3.8777	6.0109	5.0076	2.1577	6.8317	5.3579	3.4097	5.3384	3.7151	4.3067	4.1777	4.1777		7.3932	5.4809	4.9699	6.6072	5.7955	2.4807	7.9030	6.3294	4.3122
H27	4.7296	5.4529	3.4184	4.9729	5.5454	2.1589	5.3562	5.2822	3.8764	5.3726	6.9314	1.0922	6.0508	6.4883	3.4064	6.0685	7.8899	2.1612	6.3824	7.7028	2.4812	5.4710	4.3291	4.9699	5.4809	7.3932		6.6253	6.6253	4.3126	6.6538	8.9382	2.4941	7.1578	8.6407
H28	4.7296	5.4529	5.5454	3.4184	4.9729	5.2822	2.1589	5.3562	6.9314	3.8764	5.3726	6.4883	1.0922	6.0508	7.8899	3.4064	6.0685	7.7028	2.1612	6.3824	4.3291	2.4812	5.4710	7.3932	4.9699	5.4809	6.6253		6.6253	8.9382	4.3126	6.6538	8.6407	2.4941	7.1578
H29	4.7296	5.4529	4.9729	5.5454	3.4184	5.3562	5.2822	2.1589	5.3726	6.9314	3.8764	6.0508	6.4883	1.0922	6.0685	7.8899	3.4064	6.3824	7.7028	2.1612	5.4710	4.3291	2.4812	5.4809	7.3932	4.9699	6.6253	6.6253		6.6538	8.9382	4.3126	7.1578	8.6407	2.4941
H30	4.6833	4.6742	3.4229	5.9005	5.2683	3.8836	6.9279	5.2950	2.1578	6.2882	6.2874	3.4065	8.0940	6.3231	1.0922	7.5526	7.1726	2.1639	8.3745	7.1935	4.9755	6.9910	4.7996	2.4807	5.7955	6.6072	4.3126	8.9382	6.6538		8.0469	8.0469	2.4970	9.3861	8.0794
H31	4.6833	4.6742	5.2683	3.4229	5.9005	5.2950	3.8836	6.9279	6.2874	2.1578	6.2882	6.3231	3.4065	8.0940	7.1726	1.0922	7.5526	7.1935	2.1639	8.3745	4.7996	4.9755	6.9910	6.6072	2.4807	5.7955	6.6538	4.3126	8.9382	8.0469		8.0469	8.0794	2.4970	9.3861
H32	4.6833	4.6742	5.9005	5.2683	3.4229	6.9279	5.2950	3.8836	6.2882	6.2874	2.1578	8.0940	6.3231	3.4065	7.5526	7.1726	1.0922	8.3745	7.1935	2.1639	6.9910	4.7996	4.9755	5.7955	6.6072	2.4807	8.9382	6.6538	4.3126	8.0469	8.0469		9.3861	8.0794	2.4970
H33	5.4396	5.8270	3.9117	6.2332	6.1698	3.4160	6.9795	5.9230	3.4112	6.5916	7.4654	2.1634	7.9267	7.0396	2.1651	7.5884	8.3781	1.0918	8.2066	8.1959	4.3141	7.0505	5.0541	4.3122	6.3294	7.9030	2.4941	8.6407	7.1578	2.4970	8.0794	9.3861		9.0933	9.0933
H34	5.4396	5.8270	6.1698	3.9117	6.2332	5.9230	3.4160	6.9795	7.4654	3.4112	6.5916	7.0396	2.1634	7.9267	8.3781	2.1651	7.5884	8.1959	1.0918	8.2066	5.0541	4.3141	7.0505	7.9030	4.3122	6.3294	7.1578	2.4941	8.6407	9.3861	2.4970	8.0794	9.0933		9.0933
H35	5.4396	5.8270	6.2332	6.1698	3.9117	6.9795	5.9230	3.4160	6.5916	7.4654	3.4112	7.9267	7.0396	2.1634	7.5884	8.3781	2.1651	8.2066	8.1959	1.0918	7.0505	5.0541	4.3141	6.3294	7.9030	4.3122	8.6407	7.1578	2.4941	8.0794	9.3861	2.4970	9.0933	9.0933

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.746	C1	C3	C9	118.802
C1	C4	C7	122.747	C1	C4	C10	118.802
C1	C5	C8	122.747	C1	C5	C11	118.802
H2	C1	C3	105.815	H2	C1	C4	105.815
H2	C1	C5	105.815	C3	C1	C4	112.867
C3	C1	C5	112.867	C3	C6	C12	120.668
C3	C6	H21	119.546	C3	C9	C15	121.033
C3	C9	H24	119.250	C4	C1	C5	112.867
C4	C7	C13	120.668	C4	C7	H22	119.546
C4	C10	C16	121.033	C4	C10	H25	119.250
C5	C8	C14	120.668	C5	C8	H23	119.546
C5	C11	C17	121.033	C5	C11	H26	119.250
C6	C3	C9	118.439	C6	C12	C18	120.355
C6	C12	H27	119.593	C7	C4	C10	118.439
C7	C13	C19	120.355	C7	C13	H28	119.593
C8	C5	C11	118.439	C8	C14	C20	120.355
C8	C14	H29	119.593	C9	C15	C18	120.049
C9	C15	H30	119.829	C10	C16	C19	120.049
C10	C16	H31	119.829	C11	C17	C20	120.049
C11	C17	H32	119.829	C12	C5	H21	26.466
C12	C18	C15	119.454	C12	C18	H33	120.289
C13	C7	H22	119.783	C13	C19	C16	119.454
C13	C19	H34	120.289	C14	C8	H23	119.783
C14	C20	C17	119.454	C14	C20	H35	120.289
C15	C9	H24	119.716	C15	C18	H33	120.256
C16	C10	H25	119.716	C16	C19	H34	120.256
C17	C11	H26	119.716	C17	C20	H35	120.256
C18	C12	H27	120.051	C18	C15	H30	120.121
C19	C13	H28	120.051	C19	C16	H31	120.121
C20	C14	H29	120.051	C20	C17	H32	120.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.297
2	H	0.211
3	C	-0.061
4	C	-0.061
5	C	-0.061
6	C	-0.017
7	C	-0.017
8	C	-0.017
9	C	-0.115
10	C	-0.115
11	C	-0.115
12	C	-0.109
13	C	-0.109
14	C	-0.109
15	C	-0.098
16	C	-0.098
17	C	-0.098
18	C	-0.090
19	C	-0.090
20	C	-0.090
21	H	0.121
22	H	0.121
23	H	0.121
24	H	0.100
25	H	0.100
26	H	0.100
27	H	0.098
28	H	0.098
29	H	0.098
30	H	0.099
31	H	0.099
32	H	0.099
33	H	0.101
34	H	0.101
35	H	0.101

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.495	0.000	0.000
y	0.000	-107.495	0.000
z	0.000	0.000	-106.364

Traceless
	x	y	z
x	-0.565	0.000	0.000
y	0.000	-0.565	0.000
z	0.000	0.000	1.130

Polar
3z²-r²	2.261
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	34.615	0.001	0.000
y	0.001	34.617	-0.000
z	0.000	-0.000	26.559

<r²> (average value of r²) Å²

<r²>	1409.754
(<r²>)^1/2	37.547

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBEPBE/TZVP

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: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)