CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-733.713335
Energy at 298.15K
HF Energy	-733.713335
Nuclear repulsion energy	1288.398675

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3073	3.53
2	A	3213	3065	15.96
3	A	3205	3057	21.64
4	A	3195	3048	0.02
5	A	3186	3040	3.99
6	A	3052	2911	7.06
7	A	1674	1597	0.00
8	A	1648	1572	3.13
9	A	1541	1470	1.12
10	A	1492	1423	11.87
11	A	1367	1304	0.98
12	A	1341	1280	1.01
13	A	1213	1157	0.56
14	A	1199	1144	0.01
15	A	1189	1134	0.00
16	A	1117	1066	15.37
17	A	1064	1015	0.28
18	A	1027	980	0.06
19	A	994	948	0.01
20	A	982	937	0.01
21	A	942	899	1.07
22	A	868	828	0.00
23	A	840	801	3.38
24	A	749	714	36.43
25	A	710	677	27.96
26	A	674	643	2.30
27	A	635	606	0.62
28	A	476	454	3.37
29	A	416	397	0.01
30	A	272	260	0.09
31	A	216	206	0.44
32	A	91	87	0.22
33	A	46	44	0.00
34	E	3221	3073	20.63
34	E	3221	3073	20.63
35	E	3213	3065	13.95
35	E	3213	3065	13.94
36	E	3204	3057	6.32
36	E	3204	3057	6.31
37	E	3195	3048	0.07
37	E	3195	3048	0.06
38	E	3186	3039	4.87
38	E	3186	3039	4.87
39	E	1669	1592	13.32
39	E	1669	1592	13.32
40	E	1652	1576	0.41
40	E	1652	1576	0.41
41	E	1541	1470	25.64
41	E	1541	1470	25.65
42	E	1499	1430	5.03
42	E	1499	1430	5.03
43	E	1374	1311	0.63
43	E	1374	1311	0.63
44	E	1368	1305	0.88
44	E	1368	1305	0.88
45	E	1291	1232	2.09
45	E	1291	1232	2.09
46	E	1223	1167	0.57
46	E	1223	1167	0.57
47	E	1210	1154	1.63
47	E	1210	1154	1.63
48	E	1189	1135	0.03
48	E	1189	1135	0.03
49	E	1113	1062	0.90
49	E	1113	1062	0.90
50	E	1066	1017	10.68
50	E	1066	1017	10.68
51	E	1027	980	1.27
51	E	1027	980	1.27
52	E	993	947	0.10
52	E	993	947	0.10
53	E	981	936	0.06
53	E	981	936	0.06
54	E	941	898	1.67
54	E	941	898	1.67
55	E	888	847	1.02
55	E	888	847	1.03
56	E	865	825	0.08
56	E	865	825	0.08
57	E	770	735	31.76
57	E	770	735	31.76
58	E	708	676	37.55
58	E	708	676	37.55
59	E	639	610	2.58
59	E	639	610	2.58
60	E	620	592	13.01
60	E	620	592	13.01
61	E	505	481	4.40
61	E	505	481	4.40
62	E	413	394	0.25
62	E	413	394	0.25
63	E	302	288	0.57
63	E	302	288	0.57
64	E	233	223	0.63
64	E	233	223	0.63
65	E	65	62	0.14
65	E	65	62	0.14
66	E	31	30	0.05
66	E	31	30	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64120.3 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 61170.7 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/TZVP

A	B	C
0.01306	0.01306	0.00762

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.738
H2	0.000	0.000	1.833
C3	0.000	1.462	0.323
C4	1.267	-0.731	0.323
C5	-1.267	-0.731	0.323
C6	0.699	1.930	-0.784
C7	1.322	-1.571	-0.784
C8	-2.021	-0.360	-0.784
C9	-0.749	2.372	1.068
C10	2.429	-0.538	1.068
C11	-1.680	-1.834	1.068
C12	0.644	3.271	-1.143
C13	2.511	-2.194	-1.143
C14	-3.155	-1.078	-1.143
C15	-0.802	3.711	0.716
C16	3.615	-1.160	0.716
C17	-2.812	-2.550	0.716
C18	-0.106	4.166	-0.395
C19	3.661	-1.991	-0.395
C20	-3.555	-2.174	-0.395
H21	1.300	1.243	-1.367
H22	0.426	-1.747	-1.367
H23	-1.726	0.504	-1.367
H24	-1.300	2.022	1.935
H25	2.401	0.114	1.935
H26	-1.101	-2.136	1.935
H27	1.197	3.617	-2.008
H28	2.534	-2.845	-2.008
H29	-3.731	-0.772	-2.008
H30	-1.387	4.401	1.312
H31	4.505	-0.999	1.312
H32	-3.118	-3.402	1.312
H33	-0.143	5.212	-0.672
H34	4.586	-2.482	-0.672
H35	-4.442	-2.730	-0.672

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		1.0947	1.5203	1.5203	1.5203	2.5557	2.5557	2.5557	2.5092	2.5092	2.5092	3.8280	3.8280	3.8280	3.7965	3.7965	3.7965	4.3185	4.3185	4.3185	2.7685	2.7685	2.7685	2.6850	2.6850	2.6850	4.6963	4.6963	4.6963	4.6503	4.6503	4.6503	5.4014	5.4014	5.4014
H2	1.0947		2.1020	2.1020	2.1020	3.3262	3.3262	3.3262	2.6021	2.6021	2.6021	4.4687	4.4687	4.4687	3.9571	3.9571	3.9571	4.7253	4.7253	4.7253	3.6704	3.6704	3.6704	2.4058	2.4058	2.4058	5.4098	5.4098	5.4098	4.6440	4.6440	4.6440	5.7846	5.7846	5.7846
C3	1.5203	2.1020		2.5331	2.5331	1.3906	3.4890	2.9378	1.3941	3.2334	3.7745	2.4156	4.6712	4.3077	2.4193	4.4834	4.9159	2.7991	5.0838	5.1362	2.1433	3.6521	2.5987	2.1446	3.1904	4.0942	3.3923	5.5144	4.9342	3.3969	5.2284	5.8620	3.8821	6.1299	6.1889
C4	1.5203	2.1020	2.5331		2.5331	2.9378	1.3906	3.4890	3.7745	1.3941	3.2334	4.3077	2.4156	4.6712	4.9159	2.4193	4.4834	5.1362	2.7991	5.0838	2.5987	2.1433	3.6521	4.0943	2.1446	3.1904	4.9342	3.3923	5.5144	5.8620	3.3969	5.2284	6.1889	3.8821	6.1299
C5	1.5203	2.1020	2.5331	2.5331		3.4890	2.9378	1.3906	3.2334	3.7745	1.3941	4.6712	4.3077	2.4156	4.4834	4.9159	2.4193	5.0838	5.1362	2.7991	3.6521	2.5987	2.1433	3.1904	4.0942	2.1446	5.5144	4.9342	3.3923	5.2284	5.8620	3.3969	6.1299	6.1889	3.8821
C6	2.5557	3.3262	1.3906	2.9378	3.4890		3.5556	3.5556	2.3926	3.5376	4.8233	1.3894	4.5183	4.9022	2.7709	4.5061	5.8869	2.4079	4.9295	5.9241	1.0829	3.7327	2.8729	3.3758	3.6858	5.2126	2.1426	5.2597	5.3314	3.8541	5.2405	6.8845	3.3903	5.8807	6.9400
C7	2.5557	3.3262	3.4890	1.3906	2.9378	3.5556		3.5556	4.8233	2.3926	3.5376	4.9022	1.3894	4.5183	5.8869	2.7709	4.5061	5.9241	2.4079	4.9295	2.8729	1.0829	3.7327	5.2126	3.3758	3.6858	5.3314	2.1426	5.2597	6.8845	3.8541	5.2405	6.9400	3.3903	5.8807
C8	2.5557	3.3262	2.9378	3.4890	1.3906	3.5556	3.5556		3.5376	4.8233	2.3926	4.5183	4.9022	1.3894	4.5061	5.8869	2.7709	4.9295	5.9241	2.4079	3.7327	2.8729	1.0829	3.6858	5.2126	3.3758	5.2597	5.3314	2.1426	5.2405	6.8845	3.8541	5.8807	6.9400	3.3903
C9	2.5092	2.6021	1.3941	3.7745	3.2334	2.3926	4.8233	3.5376		4.3082	4.3082	2.7637	6.0298	4.7521	1.3852	5.6250	5.3490	2.4028	6.3736	5.5397	3.3768	4.9272	3.2212	1.0845	3.9706	4.6045	3.8469	6.8889	5.3146	2.1413	6.2473	6.2460	3.3856	7.4191	6.5350
C10	2.5092	2.6021	3.2334	1.3941	3.7745	3.5376	2.3926	4.8233	4.3082		4.3082	4.7521	2.7637	6.0298	5.3490	1.3852	5.6250	5.5397	2.4028	6.3736	3.2212	3.3768	4.9272	4.6045	1.0845	3.9706	5.3146	3.8469	6.8889	6.2460	2.1413	6.2473	6.5350	3.3856	7.4191
C11	2.5092	2.6021	3.7745	3.2334	1.3941	4.8233	3.5376	2.3926	4.3082	4.3082		6.0298	4.7521	2.7637	5.6250	5.3490	1.3852	6.3736	5.5397	2.4028	4.9272	3.2212	3.3768	3.9706	4.6045	1.0845	6.8889	5.3146	3.8469	6.2473	6.2460	2.1413	7.4191	6.5350	3.3856
C12	3.8280	4.4687	2.4156	4.3077	4.6712	1.3894	4.9022	4.5183	2.7637	4.7521	6.0298		5.7750	5.7750	2.3962	5.6500	7.0210	1.3860	6.1119	6.9172	2.1439	5.0279	3.6503	3.8482	4.7457	6.4623	1.0833	6.4598	6.0199	3.3805	6.2588	8.0444	2.1467	6.9897	7.8810
C13	3.8280	4.4687	4.6712	2.4156	4.3077	4.5183	1.3894	4.9022	6.0298	2.7637	4.7521	5.7750		5.7750	7.0210	2.3962	5.6500	6.9172	1.3860	6.1119	3.6503	2.1439	5.0279	6.4623	3.8482	4.7457	6.0199	1.0833	6.4598	8.0444	3.3805	6.2588	7.8810	2.1467	6.9897
C14	3.8280	4.4687	4.3077	4.6712	2.4156	4.9022	4.5183	1.3894	4.7521	6.0298	2.7637	5.7750	5.7750		5.6500	7.0210	2.3962	6.1119	6.9172	1.3860	5.0279	3.6503	2.1439	4.7457	6.4623	3.8482	6.4598	6.0199	1.0833	6.2588	8.0444	3.3805	6.9897	7.8810	2.1467
C15	3.7965	3.9571	2.4193	4.9159	4.4834	2.7709	5.8869	4.5061	1.3852	5.3490	5.6250	2.3962	7.0210	5.6500		6.5756	6.5756	1.3886	7.3258	6.5914	3.8537	5.9695	3.9339	2.1406	4.9676	5.9801	3.3805	7.8441	6.0079	1.0833	7.1211	7.5037	2.1487	8.3250	7.5274
C16	3.7965	3.9571	4.4834	2.4193	4.9159	4.5061	2.7709	5.8869	5.6250	1.3852	5.3490	5.6500	2.3962	7.0210	6.5756		6.5756	6.5914	1.3886	7.3258	3.9339	3.8537	5.9695	5.9801	2.1406	4.9676	6.0079	3.3805	7.8441	7.5037	1.0833	7.1211	7.5274	2.1487	8.3250
C17	3.7965	3.9571	4.9159	4.4834	2.4193	5.8869	4.5061	2.7709	5.3490	5.6250	1.3852	7.0210	5.6500	2.3962	6.5756	6.5756		7.3258	6.5914	1.3886	5.9695	3.9339	3.8537	4.9676	5.9801	2.1406	7.8441	6.0079	3.3805	7.1211	7.5037	1.0833	8.3250	7.5274	2.1487
C18	4.3185	4.7253	2.7991	5.1362	5.0838	2.4079	5.9241	4.9295	2.4028	5.5397	6.3736	1.3860	6.9172	6.1119	1.3886	6.5914	7.3258		7.2178	7.2178	3.3860	6.0156	4.1204	3.3836	5.3032	6.7925	2.1444	7.6629	6.3346	2.1475	7.1312	8.3223	1.0830	8.1410	8.1510
C19	4.3185	4.7253	5.0838	2.7991	5.1362	4.9295	2.4079	5.9241	6.3736	2.4028	5.5397	6.1119	1.3860	6.9172	7.3258	1.3886	6.5914	7.2178		7.2178	4.1204	3.3860	6.0156	6.7925	3.3836	5.3032	6.3346	2.1444	7.6629	8.3223	2.1475	7.1312	8.1510	1.0830	8.1410
C20	4.3185	4.7253	5.1362	5.0838	2.7991	5.9241	4.9295	2.4079	5.5397	6.3736	2.4028	6.9172	6.1119	1.3860	6.5914	7.3258	1.3886	7.2178	7.2178		6.0156	4.1204	3.3860	5.3032	6.7925	3.3836	7.6629	6.3346	2.1444	7.1312	8.3223	2.1475	8.1410	8.1510	1.0830
H21	2.7685	3.6704	2.1433	2.5987	3.6521	1.0829	2.8729	3.7327	3.3768	3.2212	4.9272	2.1439	3.6503	5.0279	3.8537	3.9339	5.9695	3.3860	4.1204	6.0156		3.1143	3.1143	4.2737	3.6587	5.2994	2.4616	4.3176	5.4567	4.9369	4.7412	6.9473	4.2805	5.0151	7.0167
H22	2.7685	3.6704	3.6521	2.1433	2.5987	3.7327	1.0829	2.8729	4.9272	3.3768	3.2212	5.0279	2.1439	3.6503	5.9695	3.8537	3.9339	6.0156	3.3860	4.1204	3.1143		3.1143	5.2994	4.2737	3.6587	5.4567	2.4616	4.3176	6.9473	4.9369	4.7412	7.0167	4.2805	5.0151
H23	2.7685	3.6704	2.5987	3.6521	2.1433	2.8729	3.7327	1.0829	3.2212	4.9272	3.3768	3.6503	5.0279	2.1439	3.9339	5.9695	3.8537	4.1204	6.0156	3.3860	3.1143	3.1143		3.6587	5.2994	4.2737	4.3176	5.4567	2.4616	4.7412	6.9473	4.9369	5.0151	7.0167	4.2805
H24	2.6850	2.4058	2.1446	4.0943	3.1904	3.3758	5.2126	3.6858	1.0845	4.6045	3.9706	3.8482	6.4623	4.7457	2.1406	5.9801	4.9676	3.3836	6.7925	5.3032	4.2737	5.2994	3.6587		4.1632	4.1632	4.9315	7.3436	5.4095	2.4610	6.5736	5.7545	4.2788	7.8559	6.2654
H25	2.6850	2.4058	3.1904	2.1446	4.0942	3.6858	3.3758	5.2126	3.9706	1.0845	4.6045	4.7457	3.8482	6.4623	4.9676	2.1406	5.9801	5.3032	3.3836	6.7925	3.6587	4.2737	5.2994	4.1632		4.1632	5.4095	4.9315	7.3436	5.7545	2.4610	6.5736	6.2654	4.2788	7.8559
H26	2.6850	2.4058	4.0942	3.1904	2.1446	5.2126	3.6858	3.3758	4.6045	3.9706	1.0845	6.4623	4.7457	3.8482	5.9801	4.9676	2.1406	6.7925	5.3032	3.3836	5.2994	3.6587	4.2737	4.1632	4.1632		7.3436	5.4095	4.9315	6.5736	5.7545	2.4610	7.8559	6.2654	4.2788
H27	4.6963	5.4098	3.3923	4.9342	5.5144	2.1426	5.3314	5.2597	3.8469	5.3146	6.8889	1.0833	6.0199	6.4598	3.3805	6.0079	7.8441	2.1444	6.3346	7.6629	2.4616	5.4567	4.3176	4.9315	5.4095	7.3436		6.5988	6.5988	4.2794	6.5788	8.8829	2.4748	7.1040	8.5947
H28	4.6963	5.4098	5.5144	3.3923	4.9342	5.2597	2.1426	5.3314	6.8889	3.8469	5.3146	6.4598	1.0833	6.0199	7.8441	3.3805	6.0079	7.6629	2.1444	6.3346	4.3176	2.4616	5.4567	7.3436	4.9315	5.4095	6.5988		6.5988	8.8829	4.2794	6.5788	8.5947	2.4748	7.1040
H29	4.6963	5.4098	4.9342	5.5144	3.3923	5.3314	5.2597	2.1426	5.3146	6.8889	3.8469	6.0199	6.4598	1.0833	6.0079	7.8441	3.3805	6.3346	7.6629	2.1444	5.4567	4.3176	2.4616	5.4095	7.3436	4.9315	6.5988	6.5988		6.5788	8.8829	4.2794	7.1040	8.5947	2.4748
H30	4.6503	4.6440	3.3969	5.8620	5.2284	3.8541	6.8845	5.2405	2.1413	6.2460	6.2473	3.3805	8.0444	6.2588	1.0833	7.5037	7.1211	2.1475	8.3223	7.1312	4.9369	6.9473	4.7412	2.4610	5.7545	6.5736	4.2794	8.8829	6.5788		7.9929	7.9929	2.4780	9.3267	8.0081
H31	4.6503	4.6440	5.2284	3.3969	5.8620	5.2405	3.8541	6.8845	6.2473	2.1413	6.2460	6.2588	3.3805	8.0444	7.1211	1.0833	7.5037	7.1312	2.1475	8.3223	4.7412	4.9369	6.9473	6.5736	2.4610	5.7545	6.5788	4.2794	8.8829	7.9929		7.9929	8.0081	2.4780	9.3267
H32	4.6503	4.6440	5.8620	5.2284	3.3969	6.8845	5.2405	3.8541	6.2460	6.2473	2.1413	8.0444	6.2588	3.3805	7.5037	7.1211	1.0833	8.3223	7.1312	2.1475	6.9473	4.7412	4.9369	5.7545	6.5736	2.4610	8.8829	6.5788	4.2794	7.9929	7.9929		9.3267	8.0081	2.4780
H33	5.4014	5.7846	3.8821	6.1889	6.1299	3.3903	6.9400	5.8807	3.3856	6.5350	7.4191	2.1467	7.8810	6.9897	2.1487	7.5274	8.3250	1.0830	8.1510	8.1410	4.2805	7.0167	5.0151	4.2788	6.2654	7.8559	2.4748	8.5947	7.1040	2.4780	8.0081	9.3267		9.0311	9.0311
H34	5.4014	5.7846	6.1299	3.8821	6.1889	5.8807	3.3903	6.9400	7.4191	3.3856	6.5350	6.9897	2.1467	7.8810	8.3250	2.1487	7.5274	8.1410	1.0830	8.1510	5.0151	4.2805	7.0167	7.8559	4.2788	6.2654	7.1040	2.4748	8.5947	9.3267	2.4780	8.0081	9.0311		9.0311
H35	5.4014	5.7846	6.1889	6.1299	3.8821	6.9400	5.8807	3.3903	6.5350	7.4191	3.3856	7.8810	6.9897	2.1467	7.5274	8.3250	2.1487	8.1510	8.1410	1.0830	7.0167	5.0151	4.2805	6.2654	7.8559	4.2788	8.5947	7.1040	2.4748	8.0081	9.3267	2.4780	9.0311	9.0311

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.744	C1	C3	C9	118.792
C1	C4	C7	122.744	C1	C4	C10	118.792
C1	C5	C8	122.744	C1	C5	C11	118.792
H2	C1	C3	105.844	H2	C1	C4	105.844
H2	C1	C5	105.844	C3	C1	C4	112.842
C3	C1	C5	112.842	C3	C6	C12	120.666
C3	C6	H21	119.589	C3	C9	C15	121.027
C3	C9	H24	119.296	C4	C1	C5	112.842
C4	C7	C13	120.666	C4	C7	H22	119.589
C4	C10	C16	121.027	C4	C10	H25	119.296
C5	C8	C14	120.666	C5	C8	H23	119.589
C5	C11	C17	121.027	C5	C11	H26	119.296
C6	C3	C9	118.455	C6	C12	C18	120.355
C6	C12	H27	119.592	C7	C4	C10	118.455
C7	C13	C19	120.355	C7	C13	H28	119.592
C8	C5	C11	118.455	C8	C14	C20	120.355
C8	C14	H29	119.592	C9	C15	C18	120.048
C9	C15	H30	119.830	C10	C16	C19	120.048
C10	C16	H31	119.830	C11	C17	C20	120.048
C11	C17	H32	119.830	C12	C5	H21	26.397
C12	C18	C15	119.447	C12	C18	H33	120.291
C13	C7	H22	119.743	C13	C19	C16	119.447
C13	C19	H34	120.291	C14	C8	H23	119.743
C14	C20	C17	119.447	C14	C20	H35	120.291
C15	C9	H24	119.676	C15	C18	H33	120.262
C16	C10	H25	119.677	C16	C19	H34	120.262
C17	C11	H26	119.676	C17	C20	H35	120.262
C18	C12	H27	120.052	C18	C15	H30	120.121
C19	C13	H28	120.052	C19	C16	H31	120.121
C20	C14	H29	120.052	C20	C17	H32	120.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	H	0.225
3	C	-0.065
4	C	-0.065
5	C	-0.065
6	C	-0.035
7	C	-0.035
8	C	-0.035
9	C	-0.149
10	C	-0.149
11	C	-0.149
12	C	-0.112
13	C	-0.112
14	C	-0.112
15	C	-0.096
16	C	-0.096
17	C	-0.096
18	C	-0.099
19	C	-0.099
20	C	-0.099
21	H	0.137
22	H	0.137
23	H	0.137
24	H	0.108
25	H	0.108
26	H	0.108
27	H	0.104
28	H	0.104
29	H	0.104
30	H	0.104
31	H	0.104
32	H	0.104
33	H	0.107
34	H	0.107
35	H	0.107

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	0.068	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.292	0.000	0.000
y	0.000	-106.292	0.000
z	0.000	0.000	-105.351

Traceless
	x	y	z
x	-0.470	0.000	0.000
y	0.000	-0.470	0.000
z	0.000	0.000	0.941

Polar
3z²-r²	1.881
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	32.951	0.001	0.000
y	0.001	32.952	-0.000
z	0.000	-0.000	25.456

<r²> (average value of r²) Å²

<r²>	1391.178
(<r²>)^1/2	37.298

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)