CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-733.570240
Energy at 298.15K
HF Energy	-733.570240
Nuclear repulsion energy	1273.571964

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3104	10.42
2	A	3107	3098	13.75
3	A	3096	3087	50.63
4	A	3086	3077	0.00
5	A	3077	3068	6.34
6	A	2945	2936	9.74
7	A	1585	1580	0.03
8	A	1562	1557	3.55
9	A	1487	1482	0.80
10	A	1440	1436	9.01
11	A	1328	1324	1.85
12	A	1293	1289	0.41
13	A	1180	1177	0.42
14	A	1159	1155	0.04
15	A	1144	1140	0.01
16	A	1080	1077	11.45
17	A	1024	1021	0.06
18	A	994	991	0.10
19	A	966	964	0.07
20	A	949	946	0.01
21	A	908	905	0.88
22	A	834	831	0.00
23	A	805	803	1.66
24	A	726	724	18.53
25	A	697	695	22.62
26	A	660	658	3.10
27	A	621	619	0.56
28	A	467	466	2.43
29	A	406	405	0.01
30	A	261	260	0.07
31	A	204	203	0.31
32	A	90	90	0.15
33	A	40	40	0.00
34	E	3113	3103	20.57
34	E	3113	3103	20.57
35	E	3106	3097	34.40
35	E	3106	3097	34.40
36	E	3096	3086	10.25
36	E	3096	3086	10.25
37	E	3086	3076	0.17
37	E	3086	3076	0.17
38	E	3077	3068	6.24
38	E	3077	3068	6.23
39	E	1578	1574	12.78
39	E	1578	1574	12.78
40	E	1565	1560	0.60
40	E	1565	1560	0.60
41	E	1485	1481	20.64
41	E	1485	1481	20.65
42	E	1446	1441	2.56
42	E	1446	1441	2.56
43	E	1339	1335	0.05
43	E	1339	1335	0.05
44	E	1317	1314	1.49
44	E	1317	1314	1.49
45	E	1235	1231	1.84
45	E	1235	1231	1.84
46	E	1179	1176	1.41
46	E	1179	1176	1.41
47	E	1160	1157	0.19
47	E	1160	1157	0.19
48	E	1159	1155	0.02
48	E	1159	1155	0.02
49	E	1074	1071	0.25
49	E	1074	1071	0.25
50	E	1025	1022	8.80
50	E	1025	1022	8.80
51	E	996	993	0.61
51	E	996	993	0.61
52	E	966	963	0.07
52	E	966	963	0.07
53	E	947	945	0.05
53	E	947	945	0.05
54	E	908	906	1.65
54	E	908	906	1.65
55	E	847	844	0.79
55	E	847	844	0.79
56	E	831	829	0.01
56	E	831	829	0.01
57	E	749	747	16.78
57	E	749	747	16.78
58	E	696	694	40.62
58	E	696	694	40.61
59	E	624	622	2.68
59	E	624	622	2.68
60	E	606	604	16.14
60	E	606	604	16.14
61	E	491	490	3.91
61	E	491	490	3.91
62	E	403	402	0.19
62	E	403	402	0.19
63	E	290	289	0.56
63	E	290	289	0.56
64	E	228	228	0.66
64	E	228	228	0.66
65	E	62	62	0.10
65	E	62	62	0.10
66	E	29	29	0.03
66	E	29	29	0.03

Unscaled Zero Point Vibrational Energy (zpe) 61879.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 61693.5 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 BLYP/cc-pVTZ

A	B	C
0.01267	0.01267	0.00746

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.722
H2	0.000	0.000	1.821
C3	0.000	1.484	0.311
C4	1.285	-0.742	0.311
C5	-1.285	-0.742	0.311
C6	0.642	1.957	-0.845
C7	1.374	-1.534	-0.845
C8	-2.015	-0.423	-0.845
C9	-0.686	2.411	1.116
C10	2.431	-0.612	1.116
C11	-1.745	-1.799	1.116
C12	0.592	3.314	-1.190
C13	2.574	-2.169	-1.190
C14	-3.166	-1.144	-1.190
C15	-0.735	3.766	0.778
C16	3.629	-1.247	0.778
C17	-2.894	-2.519	0.778
C18	-0.096	4.224	-0.381
C19	3.706	-2.029	-0.381
C20	-3.610	-2.195	-0.381
H21	1.195	1.266	-1.477
H22	0.499	-1.668	-1.477
H23	-1.694	0.402	-1.477
H24	-1.188	2.065	2.019
H25	2.383	-0.004	2.019
H26	-1.195	-2.062	2.019
H27	1.098	3.658	-2.090
H28	2.619	-2.780	-2.090
H29	-3.717	-0.878	-2.090
H30	-1.268	4.465	1.420
H31	4.501	-1.135	1.420
H32	-3.233	-3.330	1.420
H33	-0.129	5.279	-0.647
H34	4.636	-2.527	-0.647
H35	-4.507	-2.751	-0.647

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		1.0993	1.5397	1.5397	1.5397	2.5876	2.5876	2.5876	2.5377	2.5377	2.5377	3.8712	3.8712	3.8712	3.8378	3.8378	3.8378	4.3665	4.3665	4.3665	2.8047	2.8047	2.8047	2.7130	2.7130	2.7130	4.7428	4.7428	4.7428	4.6940	4.6940	4.6940	5.4546	5.4546	5.4546
H2	1.0993		2.1173	2.1173	2.1173	3.3689	3.3689	3.3689	2.6040	2.6040	2.6040	4.5164	4.5164	4.5164	3.9767	3.9767	3.9767	4.7645	4.7645	4.7645	3.7295	3.7295	3.7295	2.3909	2.3909	2.3909	5.4668	5.4668	5.4668	4.6590	4.6590	4.6590	5.8284	5.8284	5.8284
C3	1.5397	2.1173		2.5700	2.5700	1.4041	3.5114	3.0053	1.4069	3.3093	3.8046	2.4395	4.7141	4.3796	2.4430	4.5657	4.9621	2.8276	5.1527	5.2004	2.1615	3.6578	2.6899	2.1607	3.2877	4.1129	3.4201	5.5501	5.0160	3.4245	5.3241	5.9044	3.9158	6.2047	6.2581
C4	1.5397	2.1173	2.5700		2.5700	3.0053	1.4041	3.5114	3.8046	1.4069	3.3093	4.3796	2.4395	4.7141	4.9621	2.4430	4.5657	5.2004	2.8276	5.1527	2.6899	2.1615	3.6578	4.1129	2.1607	3.2877	5.0160	3.4201	5.5501	5.9044	3.4245	5.3241	6.2581	3.9158	6.2047
C5	1.5397	2.1173	2.5700	2.5700		3.5114	3.0053	1.4041	3.3093	3.8046	1.4069	4.7141	4.3796	2.4395	4.5657	4.9621	2.4430	5.1527	5.2004	2.8276	3.6578	2.6899	2.1615	3.2877	4.1129	2.1607	5.5501	5.0160	3.4201	5.3241	5.9044	3.4245	6.2047	6.2581	3.9158
C6	2.5876	3.3689	1.4041	3.0053	3.5114		3.5665	3.5665	2.4117	3.6943	4.8635	1.4012	4.5691	4.9225	2.7936	4.6714	5.9307	2.4289	5.0486	5.9604	1.0875	3.6821	2.8758	3.4007	3.8831	5.2652	2.1572	5.2816	5.3465	3.8821	5.4390	6.9354	3.4161	6.0084	6.9793
C7	2.5876	3.3689	3.5114	1.4041	3.0053	3.5665		3.5665	4.8635	2.4117	3.6943	4.9225	1.4012	4.5691	5.9307	2.7936	4.6714	5.9604	2.4289	5.0486	2.8758	1.0875	3.6821	5.2652	3.4007	3.8831	5.3465	2.1572	5.2816	6.9354	3.8821	5.4390	6.9793	3.4161	6.0084
C8	2.5876	3.3689	3.0053	3.5114	1.4041	3.5665	3.5665		3.6943	4.8635	2.4117	4.5691	4.9225	1.4012	4.6714	5.9307	2.7936	5.0486	5.9604	2.4289	3.6821	2.8758	1.0875	3.8831	5.2652	3.4007	5.2816	5.3465	2.1572	5.4390	6.9354	3.8821	6.0084	6.9792	3.4161
C9	2.5377	2.6040	1.4069	3.8046	3.3093	2.4117	4.8635	3.6943		4.3420	4.3420	2.7867	6.0767	4.9105	1.3976	5.6669	5.4136	2.4240	6.4220	5.6580	3.4023	4.9770	3.4322	1.0896	4.0077	4.5914	3.8752	6.9392	5.5039	2.1564	6.2902	6.2889	3.4116	7.4711	6.6605
C10	2.5377	2.6040	3.3093	1.4069	3.8046	3.6943	2.4117	4.8635	4.3420		4.3420	4.9105	2.7867	6.0767	5.4136	1.3976	5.6669	5.6580	2.4240	6.4220	3.4322	3.4023	4.9770	4.5914	1.0896	4.0077	5.5039	3.8752	6.9392	6.2889	2.1564	6.2902	6.6605	3.4116	7.4711
C11	2.5377	2.6040	3.8046	3.3093	1.4069	4.8635	3.6943	2.4117	4.3420	4.3420		6.0767	4.9105	2.7867	5.6669	5.4136	1.3976	6.4220	5.6580	2.4240	4.9770	3.4322	3.4023	4.0077	4.5914	1.0896	6.9392	5.5039	3.8752	6.2902	6.2889	2.1564	7.4711	6.6605	3.4116
C12	3.8712	4.5164	2.4395	4.3796	4.7141	1.4012	4.9225	4.5691	2.7867	4.9105	6.0767		5.8304	5.8304	2.4160	5.8222	7.0748	1.3982	6.2366	6.9753	2.1541	4.9910	3.7128	3.8762	4.9509	6.5103	1.0886	6.4849	6.0787	3.4053	6.4717	8.0987	2.1624	7.1253	7.9420
C13	3.8712	4.5164	4.7141	2.4395	4.3796	4.5691	1.4012	4.9225	6.0767	2.7867	4.9105	5.8304		5.8304	7.0748	2.4160	5.8222	6.9753	1.3982	6.2366	3.7128	2.1541	4.9910	6.5103	3.8762	4.9509	6.0787	1.0886	6.4849	8.0987	3.4053	6.4717	7.9420	2.1624	7.1253
C14	3.8712	4.5164	4.3796	4.7141	2.4395	4.9225	4.5691	1.4012	4.9105	6.0767	2.7867	5.8304	5.8304		5.8222	7.0748	2.4160	6.2366	6.9753	1.3982	4.9910	3.7128	2.1541	4.9509	6.5103	3.8762	6.4849	6.0787	1.0886	6.4717	8.0987	3.4053	7.1253	7.9420	2.1624
C15	3.8378	3.9767	2.4430	4.9621	4.5657	2.7936	5.9307	4.6714	1.3976	5.4136	5.6669	2.4160	7.0748	5.8222		6.6466	6.6466	1.4003	7.3924	6.7193	3.8810	6.0117	4.1621	2.1540	5.0471	5.9765	3.4052	7.8949	6.2204	1.0885	7.2004	7.5512	2.1639	8.3956	7.6641
C16	3.8378	3.9767	4.5657	2.4430	4.9621	4.6714	2.7936	5.9307	5.6669	1.3976	5.4136	5.8222	2.4160	7.0748	6.6466		6.6466	6.7193	1.4003	7.3924	4.1621	3.8810	6.0117	5.9765	2.1540	5.0471	6.2204	3.4052	7.8949	7.5512	1.0885	7.2004	7.6641	2.1639	8.3956
C17	3.8378	3.9767	4.9621	4.5657	2.4430	5.9307	4.6714	2.7936	5.4136	5.6669	1.3976	7.0748	5.8222	2.4160	6.6466	6.6466		7.3924	6.7193	1.4003	6.0117	4.1621	3.8810	5.0471	5.9765	2.1540	7.8949	6.2204	3.4052	7.2004	7.5512	1.0885	8.3956	7.6641	2.1639
C18	4.3665	4.7645	2.8276	5.2004	5.1527	2.4289	5.9604	5.0486	2.4240	5.6580	6.4220	1.3982	6.9753	6.2366	1.4003	6.7193	7.3924		7.3177	7.3177	3.4084	6.0224	4.2848	3.4079	5.4569	6.8173	2.1599	7.7035	6.4857	2.1625	7.2863	8.3758	1.0882	8.2486	8.2570
C19	4.3665	4.7645	5.1527	2.8276	5.2004	5.0486	2.4289	5.9604	6.4220	2.4240	5.6580	6.2366	1.3982	6.9753	7.3924	1.4003	6.7193	7.3177		7.3177	4.2848	3.4084	6.0224	6.8173	3.4079	5.4569	6.4857	2.1599	7.7035	8.3758	2.1625	7.2863	8.2570	1.0882	8.2486
C20	4.3665	4.7645	5.2004	5.1527	2.8276	5.9604	5.0486	2.4289	5.6580	6.4220	2.4240	6.9753	6.2366	1.3982	6.7193	7.3924	1.4003	7.3177	7.3177		6.0224	4.2848	3.4084	5.4569	6.8173	3.4079	7.7035	6.4857	2.1599	7.2863	8.3758	2.1625	8.2486	8.2570	1.0882
H21	2.8047	3.7295	2.1615	2.6899	3.6578	1.0875	2.8758	3.6821	3.4023	3.4322	4.9770	2.1541	3.7128	4.9910	3.8810	4.1621	6.0117	3.4084	4.2848	6.0224		3.0156	3.0156	4.3062	3.9045	5.3859	2.4715	4.3327	5.3949	4.9695	5.0084	7.0094	4.3065	5.1882	7.0243
H22	2.8047	3.7295	3.6578	2.1615	2.6899	3.6821	1.0875	2.8758	4.9770	3.4023	3.4322	4.9910	2.1541	3.7128	6.0117	3.8810	4.1621	6.0224	3.4084	4.2848	3.0156		3.0156	5.3859	4.3062	3.9045	5.3949	2.4715	4.3327	7.0094	4.9695	5.0084	7.0243	4.3065	5.1882
H23	2.8047	3.7295	2.6899	3.6578	2.1615	2.8758	3.6821	1.0875	3.4322	4.9770	3.4023	3.7128	4.9910	2.1541	4.1621	6.0117	3.8810	4.2848	6.0224	3.4084	3.0156	3.0156		3.9045	5.3859	4.3062	4.3327	5.3949	2.4715	5.0084	7.0094	4.9695	5.1882	7.0243	4.3065
H24	2.7130	2.3909	2.1607	4.1129	3.2877	3.4007	5.2652	3.8831	1.0896	4.5914	4.0077	3.8762	6.5103	4.9509	2.1540	5.9765	5.0471	3.4079	6.8173	5.4569	4.3062	5.3859	3.9045		4.1270	4.1270	4.9648	7.4066	5.6521	2.4748	6.5548	5.8013	4.3072	7.8817	6.4280
H25	2.7130	2.3909	3.2877	2.1607	4.1129	3.8831	3.4007	5.2652	4.0077	1.0896	4.5914	4.9509	3.8762	6.5103	5.0471	2.1540	5.9765	5.4569	3.4079	6.8173	3.9045	4.3062	5.3859	4.1270		4.1270	5.6521	4.9648	7.4066	5.8013	2.4748	6.5548	6.4280	4.3072	7.8817
H26	2.7130	2.3909	4.1129	3.2877	2.1607	5.2652	3.8831	3.4007	4.5914	4.0077	1.0896	6.5103	4.9509	3.8762	5.9765	5.0471	2.1540	6.8173	5.4569	3.4079	5.3859	3.9045	4.3062	4.1270	4.1270		7.4066	5.6521	4.9648	6.5548	5.8013	2.4748	7.8817	6.4280	4.3072
H27	4.7428	5.4668	3.4201	5.0160	5.5501	2.1572	5.3465	5.2816	3.8752	5.5039	6.9392	1.0886	6.0787	6.4849	3.4052	6.2204	7.8949	2.1599	6.4857	7.7035	2.4715	5.3949	4.3327	4.9648	5.6521	7.4066		6.6155	6.6155	4.3091	6.8465	8.9399	2.4931	7.2707	8.6359
H28	4.7428	5.4668	5.5501	3.4201	5.0160	5.2816	2.1572	5.3465	6.9392	3.8752	5.5039	6.4849	1.0886	6.0787	7.8949	3.4052	6.2204	7.7035	2.1599	6.4857	4.3327	2.4715	5.3949	7.4066	4.9648	5.6521	6.6155		6.6155	8.9399	4.3091	6.8465	8.6359	2.4931	7.2707
H29	4.7428	5.4668	5.0160	5.5501	3.4201	5.3465	5.2816	2.1572	5.5039	6.9392	3.8752	6.0787	6.4849	1.0886	6.2204	7.8949	3.4052	6.4857	7.7035	2.1599	5.3949	4.3327	2.4715	5.6521	7.4066	4.9648	6.6155	6.6155		6.8465	8.9399	4.3091	7.2707	8.6359	2.4931
H30	4.6940	4.6590	3.4245	5.9044	5.3241	3.8821	6.9354	5.4390	2.1564	6.2889	6.2902	3.4053	8.0987	6.4717	1.0885	7.5512	7.2004	2.1625	8.3758	7.2863	4.9695	7.0094	5.0084	2.4748	5.8013	6.5548	4.3091	8.9399	6.8465		8.0397	8.0397	2.4957	9.3820	8.1757
H31	4.6940	4.6590	5.3241	3.4245	5.9044	5.4390	3.8821	6.9354	6.2902	2.1564	6.2889	6.4717	3.4053	8.0987	7.2004	1.0885	7.5512	7.2863	2.1625	8.3758	5.0084	4.9695	7.0094	6.5548	2.4748	5.8013	6.8465	4.3091	8.9399	8.0397		8.0397	8.1757	2.4957	9.3820
H32	4.6940	4.6590	5.9044	5.3241	3.4245	6.9354	5.4390	3.8821	6.2889	6.2902	2.1564	8.0987	6.4717	3.4053	7.5512	7.2004	1.0885	8.3758	7.2863	2.1625	7.0094	5.0084	4.9695	5.8013	6.5548	2.4748	8.9399	6.8465	4.3091	8.0397	8.0397		9.3820	8.1757	2.4957
H33	5.4546	5.8284	3.9158	6.2581	6.2047	3.4161	6.9793	6.0084	3.4116	6.6605	7.4711	2.1624	7.9420	7.1253	2.1639	7.6641	8.3956	1.0882	8.2570	8.2486	4.3065	7.0243	5.1882	4.3072	6.4280	7.8817	2.4931	8.6359	7.2707	2.4957	8.1757	9.3820		9.1456	9.1456
H34	5.4546	5.8284	6.2047	3.9158	6.2581	6.0084	3.4161	6.9792	7.4711	3.4116	6.6605	7.1253	2.1624	7.9420	8.3956	2.1639	7.6641	8.2486	1.0882	8.2570	5.1882	4.3065	7.0243	7.8817	4.3072	6.4280	7.2707	2.4931	8.6359	9.3820	2.4957	8.1757	9.1456		9.1456
H35	5.4546	5.8284	6.2581	6.2047	3.9158	6.9793	6.0084	3.4161	6.6605	7.4711	3.4116	7.9420	7.1253	2.1624	7.6641	8.3956	2.1639	8.2570	8.2486	1.0882	7.0243	5.1882	4.3065	6.4280	7.8817	4.3072	8.6359	7.2707	2.4931	8.1757	9.3820	2.4957	9.1456	9.1456

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.978	C1	C3	C9	118.843
C1	C4	C7	122.978	C1	C4	C10	118.843
C1	C5	C8	122.978	C1	C5	C11	118.843
H2	C1	C3	105.485	H2	C1	C4	105.485
H2	C1	C5	105.485	C3	C1	C4	113.146
C3	C1	C5	113.146	C3	C6	C12	120.826
C3	C6	H21	119.807	C3	C9	C15	121.171
C3	C9	H24	119.335	C4	C1	C5	113.146
C4	C7	C13	120.826	C4	C7	H22	119.807
C4	C10	C16	121.171	C4	C10	H25	119.335
C5	C8	C14	120.826	C5	C8	H23	119.807
C5	C11	C17	121.171	C5	C11	H26	119.335
C6	C3	C9	118.175	C6	C12	C18	120.373
C6	C12	H27	119.563	C7	C4	C10	118.175
C7	C13	C19	120.373	C7	C13	H28	119.563
C8	C5	C11	118.175	C8	C14	C20	120.373
C8	C14	H29	119.563	C9	C15	C18	120.077
C9	C15	H30	119.788	C10	C16	C19	120.077
C10	C16	H31	119.788	C11	C17	C20	120.077
C11	C17	H32	119.788	C12	C5	H21	26.130
C12	C18	C15	119.376	C12	C18	H33	120.329
C13	C7	H22	119.363	C13	C19	C16	119.376
C13	C19	H34	120.329	C14	C8	H23	119.363
C14	C20	C17	119.376	C14	C20	H35	120.329
C15	C9	H24	119.493	C15	C18	H33	120.293
C16	C10	H25	119.493	C16	C19	H34	120.293
C17	C11	H26	119.493	C17	C20	H35	120.293
C18	C12	H27	120.063	C18	C15	H30	120.134
C19	C13	H28	120.063	C19	C16	H31	120.134
C20	C14	H29	120.063	C20	C17	H32	120.134

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.071
2	H	0.077
3	C	0.048
4	C	0.048
5	C	0.048
6	C	-0.089
7	C	-0.089
8	C	-0.089
9	C	-0.113
10	C	-0.113
11	C	-0.113
12	C	-0.095
13	C	-0.095
14	C	-0.095
15	C	-0.086
16	C	-0.086
17	C	-0.086
18	C	-0.096
19	C	-0.096
20	C	-0.096
21	H	0.095
22	H	0.095
23	H	0.095
24	H	0.079
25	H	0.079
26	H	0.079
27	H	0.086
28	H	0.086
29	H	0.086
30	H	0.084
31	H	0.084
32	H	0.084
33	H	0.086
34	H	0.086
35	H	0.086

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	0.082	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-109.025	0.000	0.000
y	0.000	-109.025	0.000
z	0.000	0.000	-106.615

Traceless
	x	y	z
x	-1.205	0.000	0.000
y	0.000	-1.205	0.000
z	0.000	0.000	2.411

Polar
3z²-r²	4.822
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	34.242	0.000	0.000
y	0.000	34.243	0.000
z	0.000	0.000	27.091

<r²> (average value of r²) Å²

<r²>	1426.805
(<r²>)^1/2	37.773

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

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

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)