CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-733.912195
Energy at 298.15K
HF Energy	-733.912195
Nuclear repulsion energy	1283.431264

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3085	7.54
2	A	3185	3079	12.33
3	A	3174	3068	38.83
4	A	3164	3058	0.00
5	A	3155	3050	5.26
6	A	3023	2922	8.49
7	A	1649	1594	0.01
8	A	1624	1570	3.57
9	A	1533	1482	0.97
10	A	1484	1435	10.99
11	A	1364	1318	1.85
12	A	1321	1277	0.25
13	A	1210	1170	0.45
14	A	1184	1145	0.01
15	A	1184	1144	0.04
16	A	1111	1074	11.74
17	A	1055	1020	0.10
18	A	1023	989	0.07
19	A	1008	974	0.06
20	A	991	958	0.02
21	A	945	913	1.06
22	A	866	837	0.01
23	A	835	807	2.41
24	A	750	725	22.05
25	A	721	697	26.52
26	A	678	656	3.61
27	A	636	615	0.62
28	A	482	466	2.82
29	A	420	406	0.01
30	A	270	261	0.08
31	A	213	206	0.34
32	A	91	88	0.18
33	A	40	39	0.00
34	E	3191	3085	17.50
34	E	3191	3085	17.50
35	E	3184	3078	27.52
35	E	3184	3078	27.51
36	E	3174	3068	8.97
36	E	3174	3068	8.96
37	E	3164	3058	0.18
37	E	3164	3058	0.17
38	E	3155	3050	5.57
38	E	3155	3050	5.57
39	E	1643	1588	12.87
39	E	1643	1588	12.88
40	E	1628	1573	0.49
40	E	1628	1573	0.49
41	E	1532	1481	23.22
41	E	1532	1481	23.22
42	E	1490	1441	3.89
42	E	1490	1441	3.90
43	E	1375	1329	0.05
43	E	1375	1329	0.05
44	E	1348	1303	1.73
44	E	1348	1303	1.73
45	E	1276	1233	1.94
45	E	1276	1233	1.93
46	E	1210	1170	1.47
46	E	1210	1170	1.47
47	E	1205	1165	0.11
47	E	1205	1165	0.11
48	E	1184	1145	0.03
48	E	1184	1145	0.03
49	E	1105	1069	0.38
49	E	1105	1069	0.38
50	E	1056	1021	8.55
50	E	1056	1021	8.55
51	E	1024	990	0.84
51	E	1024	990	0.84
52	E	1007	974	0.06
52	E	1007	974	0.06
53	E	989	956	0.05
53	E	989	956	0.05
54	E	945	913	1.85
54	E	945	913	1.85
55	E	878	849	0.91
55	E	878	849	0.91
56	E	863	834	0.03
56	E	863	834	0.03
57	E	776	750	19.31
57	E	776	750	19.31
58	E	720	696	42.81
58	E	720	696	42.80
59	E	640	618	3.01
59	E	640	618	3.01
60	E	622	602	15.24
60	E	622	602	15.24
61	E	508	491	3.97
61	E	508	491	3.97
62	E	417	403	0.18
62	E	417	403	0.18
63	E	299	289	0.54
63	E	299	289	0.54
64	E	235	227	0.60
64	E	235	227	0.60
65	E	64	62	0.11
65	E	64	62	0.11
66	E	29	28	0.04
66	E	29	28	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63725.7 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 61597.2 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 B3LYP/cc-pVTZ

A	B	C
0.01290	0.01290	0.00757

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.725
H2	0.000	0.000	1.818
C3	0.000	1.472	0.314
C4	1.275	-0.736	0.314
C5	-1.275	-0.736	0.314
C6	0.662	1.942	-0.819
C7	1.351	-1.544	-0.819
C8	-2.013	-0.398	-0.819
C9	-0.709	2.389	1.094
C10	2.423	-0.581	1.094
C11	-1.714	-1.808	1.094
C12	0.610	3.288	-1.167
C13	2.543	-2.172	-1.167
C14	-3.153	-1.116	-1.167
C15	-0.761	3.733	0.752
C16	3.613	-1.208	0.752
C17	-2.852	-2.525	0.752
C18	-0.101	4.189	-0.385
C19	3.678	-2.007	-0.385
C20	-3.577	-2.182	-0.385
H21	1.232	1.257	-1.431
H22	0.472	-1.696	-1.431
H23	-1.705	0.439	-1.431
H24	-1.229	2.042	1.979
H25	2.383	0.043	1.979
H26	-1.154	-2.085	1.979
H27	1.132	3.632	-2.050
H28	2.580	-2.797	-2.050
H29	-3.712	-0.836	-2.050
H30	-1.313	4.425	1.374
H31	4.488	-1.076	1.374
H32	-3.176	-3.349	1.374
H33	-0.136	5.236	-0.653
H34	4.603	-2.500	-0.653
H35	-4.466	-2.736	-0.653

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		1.0930	1.5280	1.5280	1.5280	2.5676	2.5676	2.5676	2.5187	2.5187	2.5187	3.8426	3.8426	3.8426	3.8096	3.8096	3.8096	4.3343	4.3343	4.3343	2.7831	2.7831	2.7831	2.6931	2.6931	2.6931	4.7093	4.7093	4.7093	4.6610	4.6610	4.6610	5.4161	5.4161	5.4161
H2	1.0930		2.1043	2.1043	2.1043	3.3410	3.3410	3.3410	2.5946	2.5946	2.5946	4.4828	4.4828	4.4828	3.9558	3.9558	3.9558	4.7335	4.7335	4.7335	3.6949	3.6949	3.6949	2.3888	2.3888	2.3888	5.4257	5.4257	5.4257	4.6369	4.6369	4.6369	5.7914	5.7914	5.7914
C3	1.5280	2.1043		2.5490	2.5490	1.3938	3.4934	2.9713	1.3969	3.2696	3.7820	2.4219	4.6839	4.3393	2.4255	4.5194	4.9297	2.8072	5.1104	5.1605	2.1468	3.6467	2.6488	2.1464	3.2392	4.0934	3.3969	5.5193	4.9689	3.4014	5.2688	5.8695	3.8890	6.1558	6.2121
C4	1.5280	2.1043	2.5490		2.5490	2.9713	1.3938	3.4934	3.7820	1.3969	3.2696	4.3393	2.4219	4.6839	4.9297	2.4255	4.5194	5.1605	2.8072	5.1104	2.6488	2.1468	3.6467	4.0934	2.1464	3.2392	4.9689	3.3969	5.5193	5.8695	3.4014	5.2688	6.2121	3.8890	6.1558
C5	1.5280	2.1043	2.5490	2.5490		3.4934	2.9713	1.3938	3.2696	3.7820	1.3969	4.6839	4.3393	2.4219	4.5194	4.9297	2.4255	5.1104	5.1605	2.8072	3.6467	2.6488	2.1468	3.2392	4.0934	2.1464	5.5193	4.9689	3.3969	5.2688	5.8695	3.4014	6.1558	6.2121	3.8890
C6	2.5676	3.3410	1.3938	2.9713	3.4934		3.5535	3.5535	2.3952	3.6225	4.8340	1.3918	4.5373	4.9016	2.7747	4.5931	5.8968	2.4123	4.9879	5.9299	1.0813	3.6935	2.8695	3.3781	3.7941	5.2291	2.1435	5.2583	5.3255	3.8567	5.3440	6.8946	3.3937	5.9404	6.9436
C7	2.5676	3.3410	3.4934	1.3938	2.9713	3.5535		3.5535	4.8340	2.3952	3.6225	4.9016	1.3918	4.5373	5.8968	2.7747	4.5931	5.9299	2.4123	4.9879	2.8695	1.0813	3.6935	5.2291	3.3781	3.7941	5.3255	2.1435	5.2583	6.8946	3.8567	5.3440	6.9436	3.3937	5.9404
C8	2.5676	3.3410	2.9713	3.4934	1.3938	3.5535	3.5535		3.6225	4.8340	2.3952	4.5373	4.9016	1.3918	4.5931	5.8968	2.7747	4.9879	5.9299	2.4123	3.6935	2.8695	1.0813	3.7941	5.2291	3.3781	5.2583	5.3255	2.1435	5.3440	6.8946	3.8567	5.9404	6.9436	3.3937
C9	2.5187	2.5946	1.3969	3.7820	3.2696	2.3952	4.8340	3.6225		4.3154	4.3154	2.7675	6.0405	4.8340	1.3879	5.6327	5.3718	2.4073	6.3835	5.5947	3.3797	4.9446	3.3417	1.0833	3.9805	4.5822	3.8497	6.8983	5.4128	2.1425	6.2523	6.2521	3.3891	7.4270	6.5905
C10	2.5187	2.5946	3.2696	1.3969	3.7820	3.6225	2.3952	4.8340	4.3154		4.3154	4.8340	2.7675	6.0405	5.3718	1.3879	5.6327	5.5947	2.4073	6.3836	3.3417	3.3797	4.9446	4.5822	1.0833	3.9805	5.4128	3.8497	6.8983	6.2521	2.1425	6.2523	6.5905	3.3891	7.4270
C11	2.5187	2.5946	3.7820	3.2696	1.3969	4.8340	3.6225	2.3952	4.3154	4.3154		6.0405	4.8340	2.7675	5.6327	5.3718	1.3879	6.3835	5.5947	2.4073	4.9446	3.3417	3.3797	3.9805	4.5822	1.0833	6.8983	5.4128	3.8497	6.2523	6.2521	2.1425	7.4270	6.5905	3.3891
C12	3.8426	4.4828	2.4219	4.3393	4.6839	1.3918	4.9016	4.5373	2.7675	4.8340	6.0405		5.7930	5.7930	2.3995	5.7373	7.0333	1.3885	6.1699	6.9330	2.1413	4.9930	3.6805	3.8508	4.8553	6.4718	1.0822	6.4569	6.0387	3.3830	6.3677	8.0529	2.1483	7.0508	7.8950
C13	3.8426	4.4828	4.6839	2.4219	4.3393	4.5373	1.3918	4.9016	6.0405	2.7675	4.8340	5.7930		5.7930	7.0333	2.3995	5.7373	6.9330	1.3885	6.1699	3.6805	2.1413	4.9930	6.4718	3.8508	4.8553	6.0387	1.0822	6.4569	8.0529	3.3830	6.3677	7.8950	2.1483	7.0508
C14	3.8426	4.4828	4.3393	4.6839	2.4219	4.9016	4.5373	1.3918	4.8340	6.0405	2.7675	5.7930	5.7930		5.7373	7.0333	2.3995	6.1699	6.9330	1.3885	4.9930	3.6805	2.1413	4.8553	6.4718	3.8508	6.4569	6.0387	1.0822	6.3677	8.0529	3.3830	7.0508	7.8950	2.1483
C15	3.8096	3.9558	2.4255	4.9297	4.5194	2.7747	5.8968	4.5931	1.3879	5.3718	5.6327	2.3995	7.0333	5.7373		6.5982	6.5982	1.3909	7.3442	6.6488	3.8558	5.9793	4.0627	2.1405	5.0002	5.9589	3.3830	7.8514	6.1182	1.0821	7.1457	7.5084	2.1501	8.3418	7.5865
C16	3.8096	3.9558	4.5194	2.4255	4.9297	4.5931	2.7747	5.8968	5.6327	1.3879	5.3718	5.7373	2.3995	7.0333	6.5982		6.5982	6.6488	1.3909	7.3442	4.0627	3.8558	5.9793	5.9589	2.1405	5.0002	6.1182	3.3830	7.8514	7.5084	1.0821	7.1457	7.5865	2.1501	8.3418
C17	3.8096	3.9558	4.9297	4.5194	2.4255	5.8968	4.5931	2.7747	5.3718	5.6327	1.3879	7.0333	5.7373	2.3995	6.5982	6.5982		7.3442	6.6488	1.3909	5.9793	4.0627	3.8558	5.0002	5.9589	2.1405	7.8514	6.1182	3.3830	7.1457	7.5084	1.0821	8.3418	7.5865	2.1501
C18	4.3343	4.7335	2.8072	5.1605	5.1104	2.4123	5.9299	4.9879	2.4073	5.5947	6.3835	1.3885	6.9330	6.1699	1.3909	6.6488	7.3442		7.2572	7.2572	3.3866	6.0041	4.2105	3.3858	5.3799	6.7865	2.1458	7.6654	6.4076	2.1487	7.2021	8.3288	1.0818	8.1814	8.1906
C19	4.3343	4.7335	5.1104	2.8072	5.1605	4.9879	2.4123	5.9299	6.3835	2.4073	5.5947	6.1699	1.3885	6.9330	7.3442	1.3909	6.6488	7.2572		7.2572	4.2105	3.3866	6.0041	6.7865	3.3858	5.3799	6.4076	2.1458	7.6654	8.3288	2.1487	7.2021	8.1906	1.0818	8.1814
C20	4.3343	4.7335	5.1605	5.1104	2.8072	5.9299	4.9879	2.4123	5.5947	6.3836	2.4073	6.9330	6.1699	1.3885	6.6488	7.3442	1.3909	7.2572	7.2572		6.0041	4.2105	3.3866	5.3799	6.7865	3.3858	7.6654	6.4076	2.1458	7.2021	8.3288	2.1487	8.1814	8.1906	1.0818
H21	2.7831	3.6949	2.1468	2.6488	3.6467	1.0813	2.8695	3.6935	3.3797	3.3417	4.9446	2.1413	3.6805	4.9930	3.8558	4.0627	5.9793	3.3866	4.2105	6.0041		3.0487	3.0487	4.2777	3.7978	5.3376	2.4571	4.3163	5.4044	4.9379	4.8899	6.9653	4.2796	5.1067	7.0019
H22	2.7831	3.6949	3.6467	2.1468	2.6488	3.6935	1.0813	2.8695	4.9446	3.3797	3.3417	4.9930	2.1413	3.6805	5.9793	3.8558	4.0627	6.0041	3.3866	4.2105	3.0487		3.0487	5.3376	4.2777	3.7978	5.4044	2.4571	4.3163	6.9653	4.9379	4.8899	7.0019	4.2796	5.1067
H23	2.7831	3.6949	2.6488	3.6467	2.1468	2.8695	3.6935	1.0813	3.3417	4.9446	3.3797	3.6805	4.9930	2.1413	4.0627	5.9793	3.8558	4.2105	6.0041	3.3866	3.0487	3.0487		3.7978	5.3376	4.2777	4.3163	5.4044	2.4571	4.8899	6.9653	4.9379	5.1067	7.0019	4.2796
H24	2.6931	2.3888	2.1464	4.0934	3.2392	3.3781	5.2291	3.7941	1.0833	4.5822	3.9805	3.8508	6.4718	4.8553	2.1405	5.9589	5.0002	3.3858	6.7865	5.3799	4.2777	5.3376	3.7978		4.1281	4.1281	4.9329	7.3588	5.5390	2.4596	6.5401	5.7642	4.2800	7.8462	6.3437
H25	2.6931	2.3888	3.2392	2.1464	4.0934	3.7941	3.3781	5.2291	3.9805	1.0833	4.5822	4.8553	3.8508	6.4718	5.0002	2.1405	5.9589	5.3799	3.3858	6.7865	3.7978	4.2777	5.3376	4.1281		4.1281	5.5390	4.9329	7.3588	5.7642	2.4596	6.5401	6.3437	4.2800	7.8462
H26	2.6931	2.3888	4.0934	3.2392	2.1464	5.2291	3.7941	3.3781	4.5822	3.9805	1.0833	6.4718	4.8553	3.8508	5.9589	5.0002	2.1405	6.7865	5.3799	3.3858	5.3376	3.7978	4.2777	4.1281	4.1281		7.3588	5.5390	4.9329	6.5401	5.7642	2.4596	7.8462	6.3437	4.2800
H27	4.7093	5.4257	3.3969	4.9689	5.5193	2.1435	5.3255	5.2583	3.8497	5.4128	6.8983	1.0822	6.0387	6.4569	3.3830	6.1182	7.8514	2.1458	6.4076	7.6654	2.4571	5.4044	4.3163	4.9329	5.5390	7.3588		6.5903	6.5903	4.2815	6.7197	8.8899	2.4768	7.1835	8.5942
H28	4.7093	5.4257	5.5193	3.3969	4.9689	5.2583	2.1435	5.3255	6.8983	3.8497	5.4128	6.4569	1.0822	6.0387	7.8514	3.3830	6.1182	7.6654	2.1458	6.4076	4.3163	2.4571	5.4044	7.3588	4.9329	5.5390	6.5903		6.5903	8.8899	4.2815	6.7197	8.5942	2.4768	7.1835
H29	4.7093	5.4257	4.9689	5.5193	3.3969	5.3255	5.2583	2.1435	5.4128	6.8983	3.8497	6.0387	6.4569	1.0822	6.1182	7.8514	3.3830	6.4076	7.6654	2.1458	5.4044	4.3163	2.4571	5.5390	7.3588	4.9329	6.5903	6.5903		6.7197	8.8899	4.2815	7.1835	8.5942	2.4768
H30	4.6610	4.6369	3.4014	5.8695	5.2688	3.8567	6.8946	5.3440	2.1425	6.2521	6.2523	3.3830	8.0529	6.3677	1.0821	7.5084	7.1457	2.1487	8.3288	7.2021	4.9379	6.9653	4.8899	2.4596	5.7642	6.5401	4.2815	8.8899	6.7197		7.9944	7.9944	2.4798	9.3304	8.0832
H31	4.6610	4.6369	5.2688	3.4014	5.8695	5.3440	3.8567	6.8946	6.2523	2.1425	6.2521	6.3677	3.3830	8.0529	7.1457	1.0821	7.5084	7.2021	2.1487	8.3288	4.8899	4.9379	6.9653	6.5401	2.4596	5.7642	6.7197	4.2815	8.8899	7.9944		7.9944	8.0832	2.4798	9.3304
H32	4.6610	4.6369	5.8695	5.2688	3.4014	6.8946	5.3440	3.8567	6.2521	6.2523	2.1425	8.0529	6.3677	3.3830	7.5084	7.1457	1.0821	8.3288	7.2021	2.1487	6.9653	4.8899	4.9379	5.7642	6.5401	2.4596	8.8899	6.7197	4.2815	7.9944	7.9944		9.3304	8.0832	2.4798
H33	5.4161	5.7914	3.8890	6.2121	6.1558	3.3937	6.9436	5.9404	3.3891	6.5905	7.4270	2.1483	7.8950	7.0508	2.1501	7.5865	8.3418	1.0818	8.1906	8.1814	4.2796	7.0019	5.1067	4.2800	6.3437	7.8462	2.4768	8.5942	7.1835	2.4798	8.0832	9.3304		9.0724	9.0724
H34	5.4161	5.7914	6.1558	3.8890	6.2121	5.9404	3.3937	6.9436	7.4270	3.3891	6.5905	7.0508	2.1483	7.8950	8.3418	2.1501	7.5865	8.1814	1.0818	8.1906	5.1067	4.2796	7.0019	7.8462	4.2800	6.3437	7.1835	2.4768	8.5942	9.3304	2.4798	8.0832	9.0724		9.0724
H35	5.4161	5.7914	6.2121	6.1558	3.8890	6.9436	5.9404	3.3937	6.5905	7.4270	3.3891	7.8950	7.0508	2.1483	7.5865	8.3418	2.1501	8.1906	8.1814	1.0818	7.0019	5.1067	4.2796	6.3437	7.8462	4.2800	8.5942	7.1835	2.4768	8.0832	9.3304	2.4798	9.0724	9.0724

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.928	C1	C3	C9	118.818
C1	C4	C7	122.928	C1	C4	C10	118.818
C1	C5	C8	122.928	C1	C5	C11	118.818
H2	C1	C3	105.605	H2	C1	C4	105.605
H2	C1	C5	105.605	C3	C1	C4	113.045
C3	C1	C5	113.045	C3	C6	C12	120.788
C3	C6	H21	119.782	C3	C9	C15	121.145
C3	C9	H24	119.327	C4	C1	C5	113.045
C4	C7	C13	120.788	C4	C7	H22	119.782
C4	C10	C16	121.145	C4	C10	H25	119.327
C5	C8	C14	120.788	C5	C8	H23	119.782
C5	C11	C17	121.145	C5	C11	H26	119.327
C6	C3	C9	118.248	C6	C12	C18	120.368
C6	C12	H27	119.569	C7	C4	C10	118.248
C7	C13	C19	120.368	C7	C13	H28	119.569
C8	C5	C11	118.248	C8	C14	C20	120.368
C8	C14	H29	119.569	C9	C15	C18	120.064
C9	C15	H30	119.802	C10	C16	C19	120.064
C10	C16	H31	119.802	C11	C17	C20	120.064
C11	C17	H32	119.801	C12	C5	H21	26.199
C12	C18	C15	119.386	C12	C18	H33	120.322
C13	C7	H22	119.427	C13	C19	C16	119.386
C13	C19	H34	120.322	C14	C8	H23	119.427
C14	C20	C17	119.386	C14	C20	H35	120.322
C15	C9	H24	119.529	C15	C18	H33	120.291
C16	C10	H25	119.529	C16	C19	H34	120.291
C17	C11	H26	119.529	C17	C20	H35	120.291
C18	C12	H27	120.062	C18	C15	H30	120.134
C19	C13	H28	120.062	C19	C16	H31	120.134
C20	C14	H29	120.062	C20	C17	H32	120.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	H	0.100
3	C	0.032
4	C	0.032
5	C	0.032
6	C	-0.107
7	C	-0.107
8	C	-0.107
9	C	-0.126
10	C	-0.126
11	C	-0.126
12	C	-0.111
13	C	-0.111
14	C	-0.111
15	C	-0.103
16	C	-0.103
17	C	-0.103
18	C	-0.116
19	C	-0.116
20	C	-0.116
21	H	0.116
22	H	0.116
23	H	0.116
24	H	0.099
25	H	0.099
26	H	0.099
27	H	0.105
28	H	0.105
29	H	0.105
30	H	0.103
31	H	0.103
32	H	0.103
33	H	0.106
34	H	0.106
35	H	0.106

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	0.072	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.880	0.000	0.000
y	0.000	-107.880	0.000
z	0.000	0.000	-105.996

Traceless
	x	y	z
x	-0.942	0.000	0.000
y	0.000	-0.942	0.000
z	0.000	0.000	1.884

Polar
3z²-r²	3.767
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	33.042	-0.000	0.000
y	-0.000	33.042	0.000
z	0.000	0.000	25.980

<r²> (average value of r²) Å²

<r²>	1404.662
(<r²>)^1/2	37.479

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)