CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-733.322327
Energy at 298.15K
HF Energy	-733.322327
Nuclear repulsion energy	1282.991896

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3138	18.59
2	A	3130	3130	7.94
3	A	3117	3117	82.77
4	A	3107	3107	0.09
5	A	3098	3098	5.46
6	A	2961	2961	15.41
7	A	1616	1616	0.03
8	A	1590	1590	2.59
9	A	1500	1500	1.08
10	A	1451	1451	9.38
11	A	1341	1341	0.44
12	A	1315	1315	1.63
13	A	1185	1185	0.59
14	A	1167	1167	0.01
15	A	1164	1164	0.07
16	A	1086	1086	11.15
17	A	1032	1032	0.17
18	A	1002	1002	0.10
19	A	950	950	0.07
20	A	926	926	0.04
21	A	896	896	1.38
22	A	826	826	0.01
23	A	813	813	1.77
24	A	726	726	16.89
25	A	692	692	44.18
26	A	658	658	7.85
27	A	623	623	0.97
28	A	463	463	3.67
29	A	404	404	0.02
30	A	268	268	0.10
31	A	211	211	0.40
32	A	75	75	0.33
33	A	38	38	0.00
34	E	3137	3137	17.03
34	E	3137	3137	16.97
35	E	3129	3129	73.91
35	E	3129	3129	73.89
36	E	3117	3117	23.79
36	E	3117	3117	23.78
37	E	3106	3106	2.37
37	E	3106	3106	2.36
38	E	3098	3098	7.30
38	E	3098	3098	7.30
39	E	1610	1610	12.55
39	E	1610	1610	12.56
40	E	1595	1595	0.78
40	E	1595	1595	0.78
41	E	1499	1499	21.26
41	E	1499	1499	21.28
42	E	1458	1458	4.48
42	E	1458	1458	4.49
43	E	1350	1350	1.62
43	E	1350	1350	1.62
44	E	1339	1339	0.35
44	E	1339	1339	0.35
45	E	1257	1257	3.07
45	E	1257	1257	3.06
46	E	1190	1190	1.40
46	E	1190	1190	1.40
47	E	1182	1182	0.98
47	E	1182	1182	0.98
48	E	1165	1165	0.05
48	E	1165	1165	0.05
49	E	1082	1082	0.58
49	E	1082	1082	0.58
50	E	1033	1033	9.25
50	E	1033	1033	9.25
51	E	1002	1002	1.10
51	E	1002	1002	1.10
52	E	949	949	0.04
52	E	949	949	0.04
53	E	925	925	0.06
53	E	925	925	0.06
54	E	895	895	2.51
54	E	895	895	2.51
55	E	857	857	0.80
55	E	857	857	0.79
56	E	823	823	0.04
56	E	823	823	0.04
57	E	745	745	16.39
57	E	745	745	16.39
58	E	692	692	44.46
58	E	692	692	44.46
59	E	627	627	2.64
59	E	627	627	2.64
60	E	608	608	14.70
60	E	608	608	14.70
61	E	492	492	4.62
61	E	492	492	4.62
62	E	399	399	0.21
62	E	399	399	0.21
63	E	294	294	0.67
63	E	294	294	0.67
64	E	226	226	0.51
64	E	226	226	0.51
65	E	57	57	0.18
65	E	57	57	0.18
66	E	17i	17i	0.04
66	E	17i	17i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 62203.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 62203.8 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 B97D3/6-311G*

A	B	C
0.01303	0.01303	0.00757

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
H2	0.000	0.000	1.890
C3	0.000	1.466	0.359
C4	1.269	-0.733	0.359
C5	-1.269	-0.733	0.359
C6	0.735	1.925	-0.742
C7	1.299	-1.599	-0.742
C8	-2.034	-0.326	-0.742
C9	-0.804	2.378	1.059
C10	2.462	-0.493	1.059
C11	-1.658	-1.886	1.059
C12	0.664	3.266	-1.136
C13	2.496	-2.209	-1.136
C14	-3.161	-1.058	-1.136
C15	-0.875	3.718	0.671
C16	3.657	-1.101	0.671
C17	-2.782	-2.616	0.671
C18	-0.139	4.167	-0.432
C19	3.678	-1.963	-0.432
C20	-3.539	-2.204	-0.432
H21	1.369	1.231	-1.290
H22	0.381	-1.801	-1.290
H23	-1.751	0.570	-1.290
H24	-1.389	2.028	1.911
H25	2.451	0.189	1.911
H26	-1.062	-2.217	1.911
H27	1.244	3.607	-1.995
H28	2.502	-2.880	-1.995
H29	-3.745	-0.726	-1.995
H30	-1.502	4.412	1.230
H31	4.572	-0.906	1.230
H32	-3.070	-3.507	1.230
H33	-0.190	5.212	-0.737
H34	4.609	-2.441	-0.737
H35	-4.418	-2.771	-0.737

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		1.1012	1.5273	1.5273	1.5273	2.5667	2.5667	2.5667	2.5253	2.5253	2.5253	3.8490	3.8490	3.8490	3.8210	3.8210	3.8210	4.3441	4.3441	4.3441	2.7770	2.7770	2.7770	2.7023	2.7023	2.7023	4.7223	4.7223	4.7223	4.6817	4.6817	4.6817	5.4336	5.4336	5.4336
H2	1.1012		2.1194	2.1194	2.1194	3.3425	3.3425	3.3425	2.6444	2.6444	2.6444	4.5018	4.5018	4.5018	4.0088	4.0088	4.0088	4.7720	4.7720	4.7720	3.6746	3.6746	3.6746	2.4582	2.4582	2.4582	5.4445	5.4445	5.4445	4.7073	4.7073	4.7073	5.8391	5.8391	5.8391
C3	1.5273	2.1194		2.5385	2.5385	1.4011	3.5058	2.9258	1.4040	3.2228	3.8040	2.4329	4.6868	4.3120	2.4361	4.4789	4.9498	2.8180	5.0901	5.1590	2.1562	3.6792	2.5663	2.1576	3.1696	4.1350	3.4159	5.5392	4.9366	3.4202	5.2235	5.9084	3.9076	6.1401	6.2183
C4	1.5273	2.1194	2.5385		2.5385	2.9258	1.4011	3.5058	3.8040	1.4040	3.2228	4.3120	2.4329	4.6868	4.9498	2.4361	4.4789	5.1590	2.8180	5.0901	2.5663	2.1562	3.6792	4.1350	2.1576	3.1696	4.9366	3.4159	5.5392	5.9084	3.4202	5.2235	6.2183	3.9076	6.1401
C5	1.5273	2.1194	2.5385	2.5385		3.5058	2.9258	1.4011	3.2228	3.8040	1.4040	4.6868	4.3120	2.4329	4.4789	4.9498	2.4361	5.0901	5.1590	2.8180	3.6792	2.5663	2.1562	3.1696	4.1350	2.1576	5.5392	4.9366	3.4159	5.2235	5.9084	3.4202	6.1401	6.2183	3.9076
C6	2.5667	3.3425	1.4011	2.9258	3.5058		3.5683	3.5683	2.4127	3.4747	4.8466	1.3999	4.5103	4.9220	2.7935	4.4380	5.9152	2.4264	4.8861	5.9504	1.0882	3.7824	2.8830	3.4002	3.6054	5.2366	2.1577	5.2705	5.3541	3.8834	5.1600	6.9187	3.4147	5.8368	6.9714
C7	2.5667	3.3425	3.5058	1.4011	2.9258	3.5683		3.5683	4.8466	2.4127	3.4747	4.9220	1.3999	4.5103	5.9152	2.7935	4.4380	5.9504	2.4264	4.8861	2.8830	1.0882	3.7824	5.2366	3.4002	3.6054	5.3541	2.1577	5.2705	6.9187	3.8834	5.1600	6.9714	3.4147	5.8368
C8	2.5667	3.3425	2.9258	3.5058	1.4011	3.5683	3.5683		3.4747	4.8466	2.4127	4.5103	4.9220	1.3999	4.4380	5.9152	2.7935	4.8861	5.9504	2.4264	3.7824	2.8830	1.0882	3.6054	5.2366	3.4002	5.2705	5.3541	2.1577	5.1600	6.9187	3.8834	5.8368	6.9714	3.4147
C9	2.5253	2.6444	1.4040	3.8040	3.2228	2.4127	4.8466	3.4747		4.3487	4.3487	2.7869	6.0627	4.7097	1.3961	5.6712	5.3861	2.4218	6.4159	5.5408	3.4004	4.9393	3.1124	1.0907	4.0145	4.6807	3.8768	6.9218	5.2551	2.1569	6.3023	6.3086	3.4103	7.4668	6.5421
C10	2.5253	2.6444	3.2228	1.4040	3.8040	3.4747	2.4127	4.8466	4.3487		4.3487	4.7097	2.7869	6.0627	5.3861	1.3961	5.6712	5.5408	2.4218	6.4159	3.1124	3.4004	4.9393	4.6807	1.0907	4.0145	5.2551	3.8768	6.9218	6.3086	2.1569	6.3023	6.5421	3.4103	7.4668
C11	2.5253	2.6444	3.8040	3.2228	1.4040	4.8466	3.4747	2.4127	4.3487	4.3487		6.0627	4.7097	2.7869	5.6712	5.3861	1.3961	6.4159	5.5408	2.4218	4.9393	3.1124	3.4004	4.0145	4.6807	1.0907	6.9218	5.2551	3.8768	6.3023	6.3086	2.1569	7.4668	6.5421	3.4103
C12	3.8490	4.5018	2.4329	4.3120	4.6868	1.3999	4.9220	4.5103	2.7869	4.7097	6.0627		5.7732	5.7732	2.4167	5.5946	7.0535	1.3975	6.0765	6.9346	2.1594	5.0776	3.6228	3.8775	4.6849	6.5063	1.0899	6.4724	6.0103	3.4067	6.1865	8.0883	2.1623	6.9491	7.9018
C13	3.8490	4.5018	4.6868	2.4329	4.3120	4.5103	1.3999	4.9220	6.0627	2.7869	4.7097	5.7732		5.7732	7.0535	2.4167	5.5946	6.9346	1.3975	6.0765	3.6228	2.1594	5.0776	6.5063	3.8775	4.6849	6.0103	1.0899	6.4724	8.0883	3.4067	6.1865	7.9018	2.1623	6.9491
C14	3.8490	4.5018	4.3120	4.6868	2.4329	4.9220	4.5103	1.3999	4.7097	6.0627	2.7869	5.7732	5.7732		5.5946	7.0535	2.4167	6.0765	6.9346	1.3975	5.0776	3.6228	2.1594	4.6849	6.5063	3.8775	6.4724	6.0103	1.0899	6.1865	8.0883	3.4067	6.9491	7.9018	2.1623
C15	3.8210	4.0088	2.4361	4.9498	4.4789	2.7935	5.9152	4.4380	1.3961	5.3861	5.6712	2.4167	7.0535	5.5946		6.6150	6.6150	1.4000	7.3631	6.5865	3.8817	5.9903	3.8109	2.1577	5.0048	6.0656	3.4068	7.8766	5.9244	1.0899	7.1661	7.5713	2.1640	8.3654	7.5259
C16	3.8210	4.0088	4.4789	2.4361	4.9498	4.4380	2.7935	5.9152	5.6712	1.3961	5.3861	5.5946	2.4167	7.0535	6.6150		6.6150	6.5865	1.4000	7.3631	3.8109	3.8817	5.9903	6.0656	2.1577	5.0048	5.9244	3.4068	7.8766	7.5713	1.0899	7.1661	7.5259	2.1640	8.3654
C17	3.8210	4.0088	4.9498	4.4789	2.4361	5.9152	4.4380	2.7935	5.3861	5.6712	1.3961	7.0535	5.5946	2.4167	6.6150	6.6150		7.3631	6.5865	1.4000	5.9903	3.8109	3.8817	5.0048	6.0656	2.1577	7.8766	5.9244	3.4068	7.1661	7.5713	1.0899	8.3654	7.5259	2.1640
C18	4.3441	4.7720	2.8180	5.1590	5.0901	2.4264	5.9504	4.8861	2.4218	5.5408	6.4159	1.3975	6.9346	6.0765	1.4000	6.5865	7.3631		7.2212	7.2212	3.4105	6.0518	4.0336	3.4096	5.2936	6.8625	2.1604	7.6862	6.2762	2.1631	7.1194	8.3808	1.0896	8.1424	8.1568
C19	4.3441	4.7720	5.0901	2.8180	5.1590	4.8861	2.4264	5.9504	6.4159	2.4218	5.5408	6.0765	1.3975	6.9346	7.3631	1.4000	6.5865	7.2212		7.2212	4.0336	3.4105	6.0518	6.8625	3.4096	5.2936	6.2762	2.1604	7.6862	8.3808	2.1631	7.1194	8.1568	1.0896	8.1424
C20	4.3441	4.7720	5.1590	5.0901	2.8180	5.9504	4.8861	2.4264	5.5408	6.4159	2.4218	6.9346	6.0765	1.3975	6.5865	7.3631	1.4000	7.2212	7.2212		6.0518	4.0336	3.4105	5.2936	6.8625	3.4096	7.6862	6.2762	2.1604	7.1194	8.3808	2.1631	8.1424	8.1568	1.0896
H21	2.7770	3.6746	2.1562	2.5663	3.6792	1.0882	2.8830	3.7824	3.4004	3.1124	4.9393	2.1594	3.6228	5.0776	3.8817	3.8109	5.9903	3.4105	4.0336	6.0518		3.1888	3.1888	4.3002	3.5363	5.2959	2.4811	4.3221	5.5211	4.9715	4.6018	6.9646	4.3111	4.9280	7.0579
H22	2.7770	3.6746	3.6792	2.1562	2.5663	3.7824	1.0882	2.8830	4.9393	3.4004	3.1124	5.0776	2.1594	3.6228	5.9903	3.8817	3.8109	6.0518	3.4105	4.0336	3.1888		3.1888	5.2959	4.3002	3.5363	5.5211	2.4811	4.3221	6.9646	4.9715	4.6018	7.0579	4.3111	4.9280
H23	2.7770	3.6746	2.5663	3.6792	2.1562	2.8830	3.7824	1.0882	3.1124	4.9393	3.4004	3.6228	5.0776	2.1594	3.8109	5.9903	3.8817	4.0336	6.0518	3.4105	3.1888	3.1888		3.5363	5.2959	4.3002	4.3221	5.5211	2.4811	4.6018	6.9646	4.9715	4.9280	7.0579	4.3111
H24	2.7023	2.4582	2.1576	4.1350	3.1696	3.4002	5.2366	3.6054	1.0907	4.6807	4.0145	3.8775	6.5063	4.6849	2.1577	6.0656	5.0048	3.4096	6.8625	5.2936	4.3002	5.2959	3.5363		4.2576	4.2576	4.9674	7.3813	5.3285	2.4820	6.6786	5.8245	4.3106	7.9344	6.2622
H25	2.7023	2.4582	3.1696	2.1576	4.1350	3.6054	3.4002	5.2366	4.0145	1.0907	4.6807	4.6849	3.8775	6.5063	5.0048	2.1577	6.0656	5.2936	3.4096	6.8625	3.5363	4.3002	5.2959	4.2576		4.2576	5.3285	4.9674	7.3813	5.8245	2.4820	6.6786	6.2622	4.3106	7.9344
H26	2.7023	2.4582	4.1350	3.1696	2.1576	5.2366	3.6054	3.4002	4.6807	4.0145	1.0907	6.5063	4.6849	3.8775	6.0656	5.0048	2.1577	6.8625	5.2936	3.4096	5.2959	3.5363	4.3002	4.2576	4.2576		7.3813	5.3285	4.9674	6.6786	5.8245	2.4820	7.9344	6.2622	4.3106
H27	4.7223	5.4445	3.4159	4.9366	5.5392	2.1577	5.3541	5.2705	3.8768	5.2551	6.9218	1.0899	6.0103	6.4724	3.4068	5.9244	7.8766	2.1604	6.2762	7.6862	2.4811	5.5211	4.3221	4.9674	5.3285	7.3813		6.6079	6.6079	4.3109	6.4682	8.9223	2.4929	7.0344	8.6204
H28	4.7223	5.4445	5.5392	3.4159	4.9366	5.2705	2.1577	5.3541	6.9218	3.8768	5.2551	6.4724	1.0899	6.0103	7.8766	3.4068	5.9244	7.6862	2.1604	6.2762	4.3221	2.4811	5.5211	7.3813	4.9674	5.3285	6.6079		6.6079	8.9223	4.3109	6.4682	8.6204	2.4929	7.0344
H29	4.7223	5.4445	4.9366	5.5392	3.4159	5.3541	5.2705	2.1577	5.2551	6.9218	3.8768	6.0103	6.4724	1.0899	5.9244	7.8766	3.4068	6.2762	7.6862	2.1604	5.5211	4.3221	2.4811	5.3285	7.3813	4.9674	6.6079	6.6079		6.4682	8.9223	4.3109	7.0344	8.6204	2.4929
H30	4.6817	4.7073	3.4202	5.9084	5.2235	3.8834	6.9187	5.1600	2.1569	6.3086	6.3023	3.4067	8.0883	6.1865	1.0899	7.5713	7.1661	2.1631	8.3808	7.1194	4.9715	6.9646	4.6018	2.4820	5.8245	6.6786	4.3109	8.9223	6.4682		8.0728	8.0728	2.4953	9.3901	7.9980
H31	4.6817	4.7073	5.2235	3.4202	5.9084	5.1600	3.8834	6.9187	6.3023	2.1569	6.3086	6.1865	3.4067	8.0883	7.1661	1.0899	7.5713	7.1194	2.1631	8.3808	4.6018	4.9715	6.9646	6.6786	2.4820	5.8245	6.4682	4.3109	8.9223	8.0728		8.0728	7.9980	2.4953	9.3901
H32	4.6817	4.7073	5.9084	5.2235	3.4202	6.9187	5.1600	3.8834	6.3086	6.3023	2.1569	8.0883	6.1865	3.4067	7.5713	7.1661	1.0899	8.3808	7.1194	2.1631	6.9646	4.6018	4.9715	5.8245	6.6786	2.4820	8.9223	6.4682	4.3109	8.0728	8.0728		9.3901	7.9980	2.4953
H33	5.4336	5.8391	3.9076	6.2183	6.1401	3.4147	6.9714	5.8368	3.4103	6.5421	7.4668	2.1623	7.9018	6.9491	2.1640	7.5259	8.3654	1.0896	8.1568	8.1424	4.3111	7.0579	4.9280	4.3106	6.2622	7.9344	2.4929	8.6204	7.0344	2.4953	7.9980	9.3901		9.0330	9.0330
H34	5.4336	5.8391	6.1401	3.9076	6.2183	5.8368	3.4147	6.9714	7.4668	3.4103	6.5421	6.9491	2.1623	7.9018	8.3654	2.1640	7.5259	8.1424	1.0896	8.1568	4.9280	4.3111	7.0579	7.9344	4.3106	6.2622	7.0344	2.4929	8.6204	9.3901	2.4953	7.9980	9.0330		9.0330
H35	5.4336	5.8391	6.2183	6.1401	3.9076	6.9714	5.8368	3.4147	6.5421	7.4668	3.4103	7.9018	6.9491	2.1623	7.5259	8.3654	2.1640	8.1568	8.1424	1.0896	7.0579	4.9280	4.3111	6.2622	7.9344	4.3106	8.6204	7.0344	2.4929	7.9980	9.3901	2.4953	9.0330	9.0330

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.385	C1	C3	C9	118.909
C1	C4	C7	122.385	C1	C4	C10	118.909
C1	C5	C8	122.385	C1	C5	C11	118.909
H2	C1	C3	106.344	H2	C1	C4	106.344
H2	C1	C5	106.344	C3	C1	C4	112.409
C3	C1	C5	112.409	C3	C6	C12	120.585
C3	C6	H21	119.510	C3	C9	C15	120.918
C3	C9	H24	119.206	C4	C1	C5	112.409
C4	C7	C13	120.585	C4	C7	H22	119.510
C4	C10	C16	120.918	C4	C10	H25	119.206
C5	C8	C14	120.585	C5	C8	H23	119.510
C5	C11	C17	120.918	C5	C11	H26	119.206
C6	C3	C9	118.661	C6	C12	C18	120.305
C6	C12	H27	119.619	C7	C4	C10	118.661
C7	C13	C19	120.305	C7	C13	H28	119.619
C8	C5	C11	118.661	C8	C14	C20	120.305
C8	C14	H29	119.619	C9	C15	C18	120.022
C9	C15	H30	119.862	C10	C16	C19	120.022
C10	C16	H31	119.862	C11	C17	C20	120.022
C11	C17	H32	119.862	C12	C5	H21	26.590
C12	C18	C15	119.509	C12	C18	H33	120.269
C13	C7	H22	119.905	C13	C19	C16	119.509
C13	C19	H34	120.269	C14	C8	H23	119.905
C14	C20	C17	119.509	C14	C20	H35	120.269
C15	C9	H24	119.872	C15	C18	H33	120.221
C16	C10	H25	119.872	C16	C19	H34	120.221
C17	C11	H26	119.872	C17	C20	H35	120.221
C18	C12	H27	120.076	C18	C15	H30	120.116
C19	C13	H28	120.076	C19	C16	H31	120.116
C20	C14	H29	120.076	C20	C17	H32	120.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	H	0.218
3	C	0.047
4	C	0.047
5	C	0.047
6	C	-0.196
7	C	-0.196
8	C	-0.196
9	C	-0.168
10	C	-0.168
11	C	-0.168
12	C	-0.175
13	C	-0.175
14	C	-0.175
15	C	-0.172
16	C	-0.172
17	C	-0.172
18	C	-0.174
19	C	-0.174
20	C	-0.174
21	H	0.196
22	H	0.196
23	H	0.196
24	H	0.170
25	H	0.170
26	H	0.170
27	H	0.175
28	H	0.175
29	H	0.175
30	H	0.174
31	H	0.174
32	H	0.174
33	H	0.174
34	H	0.174
35	H	0.174

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	-0.016	0.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.062	0.000	0.000
y	0.000	-106.062	0.000
z	0.000	0.000	-106.294

Traceless
	x	y	z
x	0.116	0.000	0.000
y	0.000	0.116	0.000
z	0.000	0.000	-0.232

Polar
3z²-r²	-0.464
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	32.807	-0.000	0.000
y	-0.000	32.808	-0.001
z	0.000	-0.001	24.111

<r²> (average value of r²) Å²

<r²>	1397.461
(<r²>)^1/2	37.383

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)