CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-733.627452
Energy at 298.15K
HF Energy	-733.627452
Nuclear repulsion energy	1287.397609

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3075	7.07
2	A	3213	3067	21.79
3	A	3204	3058	40.67
4	A	3193	3048	0.08
5	A	3185	3040	4.86
6	A	3044	2905	10.16
7	A	1682	1605	0.01
8	A	1655	1579	3.03
9	A	1545	1475	1.20
10	A	1494	1426	12.30
11	A	1372	1309	0.74
12	A	1344	1283	1.09
13	A	1214	1159	0.58
14	A	1200	1145	0.02
15	A	1189	1134	0.01
16	A	1117	1066	13.44
17	A	1064	1016	0.22
18	A	1025	978	0.05
19	A	1000	954	0.04
20	A	978	933	0.03
21	A	939	896	1.44
22	A	864	824	0.00
23	A	839	801	3.46
24	A	749	715	26.09
25	A	719	687	42.00
26	A	676	645	6.97
27	A	634	605	0.74
28	A	478	456	3.90
29	A	418	399	0.02
30	A	272	259	0.09
31	A	217	208	0.51
32	A	88	84	0.35
33	A	45	43	0.00
34	E	3221	3074	29.21
34	E	3221	3074	29.20
35	E	3213	3067	31.92
35	E	3213	3067	31.90
36	E	3203	3057	12.89
36	E	3203	3057	12.88
37	E	3193	3048	0.54
37	E	3193	3048	0.54
38	E	3185	3039	6.45
38	E	3185	3039	6.44
39	E	1676	1600	11.65
39	E	1676	1600	11.65
40	E	1660	1584	0.46
40	E	1660	1584	0.46
41	E	1546	1475	24.69
41	E	1546	1475	24.70
42	E	1502	1433	5.92
42	E	1502	1433	5.92
43	E	1379	1316	1.38
43	E	1379	1316	1.38
44	E	1372	1309	0.41
44	E	1372	1309	0.41
45	E	1297	1238	2.86
45	E	1297	1238	2.86
46	E	1226	1170	0.50
46	E	1226	1170	0.50
47	E	1212	1157	1.77
47	E	1212	1157	1.77
48	E	1189	1135	0.01
48	E	1189	1135	0.01
49	E	1114	1063	0.84
49	E	1114	1063	0.84
50	E	1066	1018	9.61
50	E	1066	1018	9.61
51	E	1025	978	1.68
51	E	1025	978	1.68
52	E	999	953	0.04
52	E	999	953	0.04
53	E	977	932	0.07
53	E	977	932	0.07
54	E	938	895	2.12
54	E	937	895	2.12
55	E	887	846	0.97
55	E	887	846	0.97
56	E	861	821	0.05
56	E	861	821	0.05
57	E	774	739	21.36
57	E	774	739	21.37
58	E	719	686	48.19
58	E	719	686	48.19
59	E	638	609	3.45
59	E	638	609	3.45
60	E	621	592	14.93
60	E	621	592	14.93
61	E	507	484	4.79
61	E	507	484	4.79
62	E	415	396	0.21
62	E	415	396	0.21
63	E	302	288	0.58
63	E	302	288	0.58
64	E	233	222	0.60
64	E	233	222	0.60
65	E	64	61	0.19
65	E	64	61	0.19
66	E	28	27	0.05
66	E	28	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64176.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 61249.6 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 mPW1PW91/6-311G*

A	B	C
0.01308	0.01308	0.00759

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.745
H2	0.000	0.000	1.842
C3	0.000	1.463	0.328
C4	1.267	-0.732	0.328
C5	-1.267	-0.732	0.328
C6	0.724	1.936	-0.764
C7	1.314	-1.595	-0.764
C8	-2.038	-0.341	-0.764
C9	-0.779	2.368	1.052
C10	2.440	-0.510	1.052
C11	-1.662	-1.859	1.052
C12	0.665	3.278	-1.127
C13	2.506	-2.215	-1.127
C14	-3.171	-1.063	-1.127
C15	-0.836	3.707	0.695
C16	3.629	-1.129	0.695
C17	-2.792	-2.578	0.695
C18	-0.113	4.168	-0.400
C19	3.666	-1.986	-0.400
C20	-3.553	-2.182	-0.400
H21	1.346	1.252	-1.330
H22	0.411	-1.792	-1.330
H23	-1.757	0.540	-1.330
H24	-1.352	2.014	1.904
H25	2.420	0.164	1.904
H26	-1.068	-2.178	1.904
H27	1.238	3.627	-1.979
H28	2.522	-2.885	-1.979
H29	-3.760	-0.742	-1.979
H30	-1.444	4.394	1.274
H31	4.528	-0.946	1.274
H32	-3.083	-3.448	1.274
H33	-0.154	5.214	-0.681
H34	4.593	-2.474	-0.681
H35	-4.439	-2.740	-0.681

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		1.0966	1.5215	1.5215	1.5215	2.5589	2.5589	2.5589	2.5119	2.5119	2.5119	3.8329	3.8329	3.8329	3.8009	3.8009	3.8009	4.3237	4.3237	4.3237	2.7729	2.7729	2.7729	2.6878	2.6878	2.6878	4.7023	4.7023	4.7023	4.6557	4.6557	4.6557	5.4080	5.4080	5.4080
H2	1.0966		2.1053	2.1053	2.1053	3.3258	3.3258	3.3258	2.6154	2.6154	2.6154	4.4721	4.4721	4.4721	3.9699	3.9699	3.9699	4.7339	4.7339	4.7339	3.6666	3.6666	3.6666	2.4263	2.4263	2.4263	5.4121	5.4121	5.4121	4.6605	4.6605	4.6605	5.7946	5.7946	5.7946
C3	1.5215	2.1053		2.5344	2.5344	1.3927	3.5029	2.9330	1.3962	3.2206	3.7842	2.4192	4.6826	4.3074	2.4228	4.4749	4.9259	2.8031	5.0857	5.1419	2.1466	3.6764	2.5871	2.1475	3.1665	4.1083	3.3970	5.5315	4.9319	3.4017	5.2154	5.8756	3.8875	6.1329	6.1961
C4	1.5215	2.1053	2.5344		2.5344	2.9330	1.3927	3.5029	3.7842	1.3962	3.2206	4.3074	2.4192	4.6826	4.9259	2.4228	4.4749	5.1419	2.8031	5.0857	2.5871	2.1466	3.6764	4.1083	2.1475	3.1665	4.9319	3.3970	5.5315	5.8756	3.4017	5.2154	6.1961	3.8875	6.1329
C5	1.5215	2.1053	2.5344	2.5344		3.5029	2.9330	1.3927	3.2206	3.7842	1.3962	4.6826	4.3074	2.4192	4.4749	4.9259	2.4228	5.0857	5.1419	2.8030	3.6764	2.5871	2.1466	3.1665	4.1083	2.1475	5.5315	4.9319	3.3970	5.2154	5.8756	3.4017	6.1329	6.1961	3.8875
C6	2.5589	3.3258	1.3927	2.9330	3.5029		3.5792	3.5792	2.3962	3.4963	4.8356	1.3915	4.5317	4.9286	2.7750	4.4678	5.9046	2.4113	4.9158	5.9475	1.0841	3.7832	2.9027	3.3806	3.6239	5.2196	2.1454	5.2872	5.3617	3.8597	5.1892	6.9014	3.3951	5.8668	6.9658
C7	2.5589	3.3258	3.5029	1.3927	2.9330	3.5792		3.5792	4.8356	2.3962	3.4963	4.9286	1.3915	4.5317	5.9046	2.7751	4.4678	5.9475	2.4113	4.9158	2.9027	1.0841	3.7832	5.2196	3.3806	3.6239	5.3617	2.1454	5.2872	6.9014	3.8597	5.1892	6.9658	3.3951	5.8668
C8	2.5589	3.3258	2.9330	3.5029	1.3927	3.5792	3.5792		3.4963	4.8356	2.3962	4.5317	4.9286	1.3915	4.4678	5.9046	2.7751	4.9158	5.9475	2.4113	3.7832	2.9027	1.0841	3.6239	5.2196	3.3806	5.2872	5.3617	2.1454	5.1892	6.9014	3.8597	5.8668	6.9658	3.3951
C9	2.5119	2.6154	1.3962	3.7842	3.2206	2.3962	4.8356	3.4963		4.3183	4.3183	2.7676	6.0452	4.7161	1.3870	5.6382	5.3525	2.4060	6.3892	5.5233	3.3818	4.9396	3.1587	1.0859	3.9773	4.6341	3.8522	6.9056	5.2676	2.1440	6.2607	6.2603	3.3901	7.4366	6.5189
C10	2.5119	2.6154	3.2206	1.3962	3.7842	3.4963	2.3962	4.8356	4.3183		4.3183	4.7161	2.7676	6.0452	5.3525	1.3870	5.6382	5.5233	2.4060	6.3892	3.1587	3.3818	4.9396	4.6341	1.0859	3.9773	5.2676	3.8522	6.9056	6.2603	2.1440	6.2607	6.5189	3.3901	7.4366
C11	2.5119	2.6154	3.7842	3.2206	1.3962	4.8356	3.4963	2.3962	4.3183	4.3183		6.0452	4.7161	2.7676	5.6382	5.3525	1.3870	6.3892	5.5233	2.4060	4.9396	3.1587	3.3818	3.9773	4.6341	1.0859	6.9056	5.2676	3.8522	6.2607	6.2603	2.1440	7.4366	6.5189	3.3901
C12	3.8329	4.4721	2.4192	4.3074	4.6826	1.3915	4.9286	4.5317	2.7676	4.7161	6.0452		5.7929	5.7929	2.3997	5.6144	7.0402	1.3879	6.1019	6.9373	2.1464	5.0799	3.6618	3.8535	4.6860	6.4768	1.0847	6.4929	6.0386	3.3853	6.2065	8.0654	2.1495	6.9787	7.9037
C13	3.8329	4.4721	4.6826	2.4192	4.3074	4.5317	1.3915	4.9286	6.0452	2.7676	4.7161	5.7929		5.7929	7.0402	2.3997	5.6144	6.9373	1.3879	6.1019	3.6618	2.1464	5.0799	6.4768	3.8535	4.6860	6.0386	1.0847	6.4929	8.0654	3.3853	6.2065	7.9037	2.1495	6.9787
C14	3.8329	4.4721	4.3074	4.6826	2.4192	4.9286	4.5317	1.3915	4.7161	6.0452	2.7676	5.7929	5.7929		5.6144	7.0402	2.3997	6.1019	6.9373	1.3879	5.0799	3.6618	2.1464	4.6860	6.4768	3.8535	6.4929	6.0386	1.0847	6.2065	8.0654	3.3853	6.9787	7.9037	2.1495
C15	3.8009	3.9699	2.4228	4.9259	4.4749	2.7750	5.9046	4.4678	1.3870	5.3525	5.6382	2.3997	7.0402	5.6144		6.5828	6.5828	1.3907	7.3404	6.5772	3.8591	5.9916	3.8709	2.1434	4.9622	6.0123	3.3854	7.8674	5.9575	1.0847	7.1251	7.5223	2.1517	8.3413	7.5128
C16	3.8009	3.9699	4.4749	2.4228	4.9259	4.4678	2.7751	5.9046	5.6382	1.3870	5.3525	5.6144	2.3997	7.0402	6.5828		6.5828	6.5772	1.3907	7.3404	3.8709	3.8591	5.9916	6.0123	2.1434	4.9622	5.9575	3.3854	7.8674	7.5223	1.0847	7.1251	7.5128	2.1517	8.3413
C17	3.8009	3.9699	4.9259	4.4749	2.4228	5.9046	4.4678	2.7751	5.3525	5.6382	1.3870	7.0402	5.6144	2.3997	6.5828	6.5828		7.3404	6.5772	1.3907	5.9916	3.8709	3.8591	4.9622	6.0123	2.1434	7.8674	5.9575	3.3854	7.1251	7.5223	1.0847	8.3413	7.5128	2.1517
C18	4.3237	4.7339	2.8031	5.1419	5.0857	2.4113	5.9475	4.9158	2.4060	5.5233	6.3892	1.3879	6.9373	6.1019	1.3907	6.5772	7.3404		7.2211	7.2211	3.3903	6.0544	4.0903	3.3882	5.2684	6.8177	2.1474	7.6931	6.3160	2.1506	7.1058	8.3440	1.0844	8.1446	8.1552
C19	4.3237	4.7339	5.0857	2.8031	5.1419	4.9158	2.4113	5.9475	6.3892	2.4060	5.5233	6.1019	1.3879	6.9373	7.3404	1.3907	6.5772	7.2211		7.2211	4.0903	3.3903	6.0544	6.8177	3.3882	5.2684	6.3160	2.1474	7.6931	8.3440	2.1506	7.1058	8.1552	1.0844	8.1446
C20	4.3237	4.7339	5.1419	5.0857	2.8030	5.9475	4.9158	2.4113	5.5233	6.3892	2.4060	6.9373	6.1019	1.3879	6.5772	7.3404	1.3907	7.2211	7.2211		6.0544	4.0903	3.3903	5.2684	6.8177	3.3882	7.6931	6.3160	2.1474	7.1058	8.3440	2.1506	8.1446	8.1552	1.0844
H21	2.7729	3.6666	2.1466	2.5871	3.6764	1.0841	2.9027	3.7832	3.3818	3.1587	4.9396	2.1464	3.6618	5.0799	3.8591	3.8709	5.9916	3.3903	4.0903	6.0544		3.1843	3.1843	4.2798	3.5772	5.2963	2.4643	4.3502	5.5197	4.9437	4.6623	6.9637	4.2859	4.9846	7.0588
H22	2.7729	3.6666	3.6764	2.1466	2.5871	3.7832	1.0841	2.9027	4.9396	3.3818	3.1587	5.0799	2.1464	3.6618	5.9916	3.8591	3.8709	6.0544	3.3903	4.0903	3.1843		3.1843	5.2963	4.2798	3.5772	5.5197	2.4643	4.3502	6.9637	4.9437	4.6623	7.0588	4.2859	4.9846
H23	2.7729	3.6666	2.5871	3.6764	2.1466	2.9027	3.7832	1.0841	3.1587	4.9396	3.3818	3.6618	5.0799	2.1464	3.8709	5.9916	3.8591	4.0903	6.0544	3.3903	3.1843	3.1843		3.5772	5.2963	4.2798	4.3502	5.5197	2.4643	4.6623	6.9637	4.9437	4.9846	7.0588	4.2859
H24	2.6878	2.4263	2.1475	4.1083	3.1665	3.3806	5.2196	3.6239	1.0859	4.6341	3.9773	3.8535	6.4768	4.6860	2.1434	6.0123	4.9622	3.3882	6.8177	5.2684	4.2798	5.2963	3.5772		4.2011	4.2011	4.9381	7.3545	5.3358	2.4641	6.6128	5.7645	4.2845	7.8839	6.2300
H25	2.6878	2.4263	3.1665	2.1475	4.1083	3.6239	3.3806	5.2196	3.9773	1.0859	4.6341	4.6860	3.8535	6.4768	4.9622	2.1434	6.0123	5.2684	3.3882	6.8177	3.5772	4.2798	5.2963	4.2011		4.2011	5.3358	4.9381	7.3545	5.7645	2.4641	6.6128	6.2300	4.2845	7.8839
H26	2.6878	2.4263	4.1083	3.1665	2.1475	5.2196	3.6239	3.3806	4.6341	3.9773	1.0859	6.4768	4.6860	3.8535	6.0123	4.9622	2.1434	6.8177	5.2684	3.3882	5.2963	3.5772	4.2798	4.2011	4.2011		7.3545	5.3358	4.9381	6.6128	5.7645	2.4641	7.8839	6.2300	4.2845
H27	4.7023	5.4121	3.3970	4.9319	5.5315	2.1454	5.3617	5.2872	3.8522	5.2676	6.9056	1.0847	6.0386	6.4929	3.3854	5.9575	7.8674	2.1474	6.3160	7.6931	2.4643	5.5197	4.3502	4.9381	5.3358	7.3545		6.6378	6.6378	4.2855	6.5054	8.9057	2.4783	7.0826	8.6285
H28	4.7023	5.4121	5.5315	3.3970	4.9319	5.2872	2.1454	5.3617	6.9056	3.8522	5.2676	6.4929	1.0847	6.0386	7.8674	3.3854	5.9575	7.6931	2.1474	6.3160	4.3502	2.4643	5.5197	7.3545	4.9381	5.3358	6.6378		6.6378	8.9057	4.2855	6.5054	8.6285	2.4783	7.0826
H29	4.7023	5.4121	4.9319	5.5315	3.3970	5.3617	5.2872	2.1454	5.2676	6.9056	3.8522	6.0386	6.4929	1.0847	5.9575	7.8674	3.3854	6.3160	7.6931	2.1474	5.5197	4.3502	2.4643	5.3358	7.3545	4.9381	6.6378	6.6378		6.5054	8.9057	4.2855	7.0826	8.6285	2.4783
H30	4.6557	4.6605	3.4017	5.8756	5.2154	3.8597	6.9014	5.1892	2.1440	6.2603	6.2607	3.3853	8.0654	6.2065	1.0847	7.5223	7.1251	2.1506	8.3440	7.1058	4.9437	6.9637	4.6623	2.4641	5.7645	6.6128	4.2855	8.9057	6.5054		8.0119	8.0119	2.4816	9.3510	7.9805
H31	4.6557	4.6605	5.2154	3.4017	5.8756	5.1892	3.8597	6.9014	6.2607	2.1440	6.2603	6.2065	3.3853	8.0654	7.1251	1.0847	7.5223	7.1058	2.1506	8.3440	4.6623	4.9437	6.9637	6.6128	2.4641	5.7645	6.5054	4.2855	8.9057	8.0119		8.0119	7.9805	2.4816	9.3510
H32	4.6557	4.6605	5.8756	5.2154	3.4017	6.9014	5.1892	3.8597	6.2603	6.2607	2.1440	8.0654	6.2065	3.3853	7.5223	7.1251	1.0847	8.3440	7.1058	2.1506	6.9637	4.6623	4.9437	5.7645	6.6128	2.4641	8.9057	6.5054	4.2855	8.0119	8.0119		9.3510	7.9805	2.4816
H33	5.4080	5.7946	3.8875	6.1961	6.1329	3.3951	6.9658	5.8668	3.3901	6.5189	7.4366	2.1495	7.9037	6.9787	2.1517	7.5128	8.3413	1.0844	8.1552	8.1446	4.2859	7.0588	4.9846	4.2845	6.2300	7.8839	2.4783	8.6285	7.0826	2.4816	7.9805	9.3510		9.0353	9.0353
H34	5.4080	5.7946	6.1329	3.8875	6.1961	5.8668	3.3951	6.9658	7.4366	3.3901	6.5189	6.9787	2.1495	7.9037	8.3413	2.1517	7.5128	8.1446	1.0844	8.1552	4.9846	4.2859	7.0588	7.8839	4.2845	6.2300	7.0826	2.4783	8.6285	9.3510	2.4816	7.9805	9.0353		9.0353
H35	5.4080	5.7946	6.1961	6.1329	3.8875	6.9658	5.8668	3.3951	6.5189	7.4366	3.3901	7.9037	6.9787	2.1495	7.5128	8.3413	2.1517	8.1552	8.1446	1.0844	7.0588	4.9846	4.2859	6.2300	7.8839	4.2845	8.6285	7.0826	2.4783	7.9805	9.3510	2.4816	9.0353	9.0353

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.761	C1	C3	C9	118.776
C1	C4	C7	122.761	C1	C4	C10	118.776
C1	C5	C8	122.761	C1	C5	C11	118.776
H2	C1	C3	105.910	H2	C1	C4	105.910
H2	C1	C5	105.910	C3	C1	C4	112.786
C3	C1	C5	112.786	C3	C6	C12	120.658
C3	C6	H21	119.623	C3	C9	C15	121.037
C3	C9	H24	119.284	C4	C1	C5	112.786
C4	C7	C13	120.658	C4	C7	H22	119.623
C4	C10	C16	121.037	C4	C10	H25	119.284
C5	C8	C14	120.658	C5	C8	H23	119.623
C5	C11	C17	121.037	C5	C11	H26	119.284
C6	C3	C9	118.450	C6	C12	C18	120.355
C6	C12	H27	119.574	C7	C4	C10	118.450
C7	C13	C19	120.355	C7	C13	H28	119.574
C8	C5	C11	118.450	C8	C14	C20	120.355
C8	C14	H29	119.574	C9	C15	C18	120.040
C9	C15	H30	119.826	C10	C16	C19	120.040
C10	C16	H31	119.826	C11	C17	C20	120.040
C11	C17	H32	119.826	C12	C5	H21	26.415
C12	C18	C15	119.459	C12	C18	H33	120.287
C13	C7	H22	119.716	C13	C19	C16	119.459
C13	C19	H34	120.287	C14	C8	H23	119.716
C14	C20	C17	119.459	C14	C20	H35	120.287
C15	C9	H24	119.678	C15	C18	H33	120.254
C16	C10	H25	119.677	C16	C19	H34	120.254
C17	C11	H26	119.677	C17	C20	H35	120.254
C18	C12	H27	120.070	C18	C15	H30	120.134
C19	C13	H28	120.069	C19	C16	H31	120.134
C20	C14	H29	120.069	C20	C17	H32	120.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.408
2	H	0.258
3	C	-0.003
4	C	-0.003
5	C	-0.003
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	C	-0.173
10	C	-0.173
11	C	-0.173
12	C	-0.198
13	C	-0.198
14	C	-0.198
15	C	-0.197
16	C	-0.197
17	C	-0.197
18	C	-0.199
19	C	-0.199
20	C	-0.199
21	H	0.225
22	H	0.225
23	H	0.225
24	H	0.199
25	H	0.199
26	H	0.199
27	H	0.201
28	H	0.201
29	H	0.201
30	H	0.201
31	H	0.201
32	H	0.201
33	H	0.200
34	H	0.200
35	H	0.200

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	0.012	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.181	0.000	0.000
y	0.000	-105.181	0.000
z	0.000	0.000	-105.372

Traceless
	x	y	z
x	0.095	0.000	0.000
y	0.000	0.095	0.000
z	0.000	0.000	-0.191

Polar
3z²-r²	-0.381
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	31.422	0.001	0.000
y	0.001	31.422	0.000
z	0.000	0.000	23.487

<r²> (average value of r²) Å²

<r²>	1392.617
(<r²>)^1/2	37.318

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)