CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-733.517903
Energy at 298.15K
HF Energy	-733.517903
Nuclear repulsion energy	1285.231757

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3081	4.72
2	A	3230	3074	20.45
3	A	3221	3065	27.99
4	A	3212	3056	0.05
5	A	3202	3047	5.34
6	A	3056	2907	9.57
7	A	1690	1608	0.00
8	A	1663	1582	2.99
9	A	1548	1473	1.33
10	A	1498	1426	12.07
11	A	1381	1314	0.23
12	A	1347	1282	2.10
13	A	1215	1156	0.39
14	A	1202	1144	0.00
15	A	1190	1133	0.03
16	A	1121	1066	12.33
17	A	1068	1016	0.19
18	A	1023	973	0.06
19	A	1009	960	0.03
20	A	988	940	0.01
21	A	944	899	1.05
22	A	870	828	0.00
23	A	841	800	3.09
24	A	751	715	25.93
25	A	721	686	21.39
26	A	675	643	3.31
27	A	632	601	0.45
28	A	479	456	2.26
29	A	419	399	0.01
30	A	272	259	0.08
31	A	216	205	0.46
32	A	90	85	0.20
33	A	44	42	0.00
34	E	3238	3081	26.56
34	E	3238	3081	26.55
35	E	3230	3073	18.70
35	E	3230	3073	18.69
36	E	3221	3065	7.70
36	E	3221	3065	7.69
37	E	3211	3056	0.07
37	E	3211	3056	0.07
38	E	3202	3047	5.46
38	E	3202	3047	5.46
39	E	1684	1603	11.61
39	E	1684	1603	11.61
40	E	1667	1586	0.53
40	E	1667	1586	0.53
41	E	1549	1474	23.50
41	E	1549	1474	23.50
42	E	1505	1432	5.39
42	E	1505	1432	5.39
43	E	1390	1323	2.04
43	E	1390	1323	2.04
44	E	1369	1302	0.06
44	E	1369	1302	0.06
45	E	1296	1234	2.96
45	E	1296	1234	2.96
46	E	1226	1167	0.98
46	E	1226	1167	0.98
47	E	1212	1153	1.90
47	E	1212	1153	1.90
48	E	1191	1133	0.04
48	E	1191	1133	0.04
49	E	1117	1063	0.66
49	E	1117	1063	0.66
50	E	1070	1018	8.04
50	E	1070	1018	8.04
51	E	1022	973	2.16
51	E	1022	973	2.16
52	E	1008	959	0.05
52	E	1008	959	0.05
53	E	986	938	0.04
53	E	986	938	0.04
54	E	943	897	1.75
54	E	943	897	1.75
55	E	888	845	0.90
55	E	888	845	0.89
56	E	868	826	0.01
56	E	868	826	0.01
57	E	776	739	20.68
57	E	776	739	20.68
58	E	721	686	33.93
58	E	721	686	33.92
59	E	636	605	3.14
59	E	636	605	3.14
60	E	619	589	13.31
60	E	619	589	13.31
61	E	507	482	3.03
61	E	507	482	3.03
62	E	416	395	0.23
62	E	416	395	0.23
63	E	301	287	0.59
63	E	301	287	0.59
64	E	234	222	0.64
64	E	234	222	0.64
65	E	64	61	0.10
65	E	64	61	0.10
66	E	29	27	0.06
66	E	29	27	0.06

Unscaled Zero Point Vibrational Energy (zpe) 64422.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 61298.2 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 mPW1PW91/6-31G**

A	B	C
0.01300	0.01300	0.00758

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
H2	0.000	0.000	1.842
C3	0.000	1.465	0.327
C4	1.269	-0.733	0.327
C5	-1.269	-0.733	0.327
C6	0.701	1.931	-0.785
C7	1.322	-1.573	-0.785
C8	-2.023	-0.359	-0.785
C9	-0.753	2.378	1.072
C10	2.436	-0.537	1.072
C11	-1.683	-1.842	1.072
C12	0.646	3.276	-1.147
C13	2.514	-2.198	-1.147
C14	-3.160	-1.078	-1.147
C15	-0.807	3.720	0.716
C16	3.625	-1.161	0.716
C17	-2.818	-2.559	0.716
C18	-0.106	4.175	-0.398
C19	3.668	-1.996	-0.398
C20	-3.562	-2.179	-0.398
H21	1.302	1.240	-1.367
H22	0.423	-1.748	-1.367
H23	-1.725	0.507	-1.367
H24	-1.307	2.028	1.938
H25	2.410	0.118	1.938
H26	-1.103	-2.146	1.938
H27	1.200	3.620	-2.014
H28	2.536	-2.849	-2.014
H29	-3.735	-0.771	-2.014
H30	-1.394	4.413	1.310
H31	4.519	-0.999	1.310
H32	-3.125	-3.414	1.310
H33	-0.143	5.222	-0.678
H34	4.594	-2.487	-0.678
H35	-4.451	-2.735	-0.678

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		1.0972	1.5233	1.5233	1.5233	2.5617	2.5617	2.5617	2.5162	2.5162	2.5162	3.8376	3.8376	3.8376	3.8069	3.8069	3.8069	4.3296	4.3296	4.3296	2.7730	2.7730	2.7730	2.6920	2.6920	2.6920	4.7071	4.7071	4.7071	4.6623	4.6623	4.6623	5.4144	5.4144	5.4144
H2	1.0972		2.1070	2.1070	2.1070	3.3352	3.3352	3.3352	2.6109	2.6109	2.6109	4.4812	4.4812	4.4812	3.9697	3.9697	3.9697	4.7390	4.7390	4.7390	3.6777	3.6777	3.6777	2.4147	2.4147	2.4147	5.4235	5.4235	5.4235	4.6582	4.6582	4.6582	5.8000	5.8000	5.8000
C3	1.5233	2.1070		2.5377	2.5377	1.3954	3.4951	2.9425	1.3985	3.2400	3.7844	2.4229	4.6809	4.3163	2.4265	4.4936	4.9283	2.8071	5.0952	5.1477	2.1483	3.6566	2.6005	2.1495	3.1966	4.1051	3.4012	5.5250	4.9434	3.4056	5.2401	5.8764	3.8919	6.1431	6.2020
C4	1.5233	2.1070	2.5377		2.5377	2.9425	1.3954	3.4951	3.7844	1.3985	3.2400	4.3163	2.4229	4.6809	4.9283	2.4265	4.4936	5.1477	2.8071	5.0952	2.6005	2.1483	3.6566	4.1051	2.1495	3.1966	4.9434	3.4012	5.5250	5.8764	3.4056	5.2401	6.2020	3.8919	6.1431
C5	1.5233	2.1070	2.5377	2.5377		3.4951	2.9425	1.3954	3.2400	3.7844	1.3985	4.6809	4.3163	2.4229	4.4936	4.9283	2.4265	5.0952	5.1477	2.8071	3.6566	2.6005	2.1483	3.1966	4.1051	2.1495	5.5250	4.9434	3.4012	5.2401	5.8764	3.4056	6.1431	6.2020	3.8919
C6	2.5617	3.3352	1.3954	2.9425	3.4951		3.5589	3.5589	2.4008	3.5431	4.8342	1.3934	4.5242	4.9091	2.7799	4.5135	5.8995	2.4151	4.9374	5.9349	1.0847	3.7351	2.8725	3.3853	3.6918	5.2248	2.1474	5.2660	5.3380	3.8649	5.2496	6.8991	3.3991	5.8902	6.9521
C7	2.5617	3.3352	3.4951	1.3954	2.9425	3.5589		3.5589	4.8342	2.4008	3.5431	4.9091	1.3934	4.5242	5.8995	2.7799	4.5135	5.9349	2.4151	4.9374	2.8725	1.0847	3.7351	5.2248	3.3853	3.6918	5.3380	2.1474	5.2660	6.8991	3.8649	5.2496	6.9521	3.3991	5.8902
C8	2.5617	3.3352	2.9425	3.4951	1.3954	3.5589	3.5589		3.5431	4.8342	2.4008	4.5242	4.9091	1.3934	4.5135	5.8995	2.7799	4.9374	5.9349	2.4151	3.7351	2.8725	1.0847	3.6918	5.2248	3.3853	5.2660	5.3380	2.1474	5.2496	6.8991	3.8649	5.8902	6.9521	3.3991
C9	2.5162	2.6109	1.3985	3.7844	3.2400	2.4008	4.8342	3.5431		4.3212	4.3212	2.7725	6.0448	4.7607	1.3893	5.6417	5.3636	2.4099	6.3911	5.5519	3.3860	4.9350	3.2234	1.0863	3.9834	4.6198	3.8576	6.9042	5.3231	2.1463	6.2658	6.2631	3.3943	7.4385	6.5484
C10	2.5162	2.6109	3.2400	1.3985	3.7844	3.5431	2.4008	4.8342	4.3212		4.3212	4.7607	2.7725	6.0448	5.3636	1.3893	5.6417	5.5519	2.4099	6.3911	3.2234	3.3860	4.9350	4.6198	1.0863	3.9834	5.3231	3.8576	6.9042	6.2631	2.1463	6.2658	6.5484	3.3943	7.4385
C11	2.5162	2.6109	3.7844	3.2400	1.3985	4.8342	3.5431	2.4008	4.3212	4.3212		6.0448	4.7607	2.7725	5.6417	5.3636	1.3893	6.3911	5.5519	2.4099	4.9350	3.2234	3.3860	3.9834	4.6198	1.0863	6.9042	5.3231	3.8576	6.2658	6.2631	2.1463	7.4385	6.5484	3.3943
C12	3.8376	4.4812	2.4229	4.3163	4.6809	1.3934	4.9091	4.5242	2.7725	4.7607	6.0448		5.7838	5.7838	2.4039	5.6600	7.0372	1.3904	6.1225	6.9306	2.1501	5.0335	3.6521	3.8588	4.7543	6.4789	1.0851	6.4685	6.0276	3.3898	6.2700	8.0628	2.1519	7.0016	7.8954
C13	3.8376	4.4812	4.6809	2.4229	4.3163	4.5242	1.3934	4.9091	6.0448	2.7725	4.7607	5.7838		5.7838	7.0372	2.4039	5.6600	6.9306	1.3904	6.1225	3.6521	2.1501	5.0335	6.4789	3.8588	4.7543	6.0276	1.0851	6.4685	8.0628	3.3898	6.2700	7.8954	2.1519	7.0016
C14	3.8376	4.4812	4.3163	4.6809	2.4229	4.9091	4.5242	1.3934	4.7607	6.0448	2.7725	5.7838	5.7838		5.6600	7.0372	2.4039	6.1225	6.9306	1.3904	5.0335	3.6521	2.1501	4.7543	6.4789	3.8588	6.4685	6.0276	1.0851	6.2700	8.0628	3.3898	7.0016	7.8954	2.1519
C15	3.8069	3.9697	2.4265	4.9283	4.4936	2.7799	5.8995	4.5135	1.3893	5.3636	5.6417	2.4039	7.0372	5.6600		6.5936	6.5936	1.3928	7.3446	6.6059	3.8645	5.9790	3.9373	2.1465	4.9820	5.9995	3.3898	7.8603	6.0169	1.0850	7.1408	7.5244	2.1538	8.3455	7.5428
C16	3.8069	3.9697	4.4936	2.4265	4.9283	4.5135	2.7799	5.8995	5.6417	1.3893	5.3636	5.6600	2.4039	7.0372	6.5936		6.5936	6.6059	1.3928	7.3446	3.9373	3.8645	5.9790	5.9995	2.1465	4.9820	6.0169	3.3898	7.8603	7.5244	1.0850	7.1408	7.5428	2.1538	8.3455
C17	3.8069	3.9697	4.9283	4.4936	2.4265	5.8995	4.5135	2.7799	5.3636	5.6417	1.3893	7.0372	5.6600	2.4039	6.5936	6.5936		7.3446	6.6059	1.3928	5.9790	3.9373	3.8645	4.9820	5.9995	2.1465	7.8603	6.0169	3.3898	7.1408	7.5244	1.0850	8.3455	7.5428	2.1538
C18	4.3296	4.7390	2.8071	5.1477	5.0952	2.4151	5.9349	4.9374	2.4099	5.5519	6.3911	1.3904	6.9306	6.1225	1.3928	6.6059	7.3446		7.2332	7.2332	3.3956	6.0243	4.1241	3.3928	5.3150	6.8122	2.1500	7.6761	6.3440	2.1529	7.1470	8.3436	1.0848	8.1578	8.1673
C19	4.3296	4.7390	5.0952	2.8071	5.1477	4.9374	2.4151	5.9349	6.3911	2.4099	5.5519	6.1225	1.3904	6.9306	7.3446	1.3928	6.6059	7.2332		7.2332	4.1241	3.3956	6.0243	6.8122	3.3928	5.3150	6.3440	2.1500	7.6761	8.3436	2.1529	7.1470	8.1673	1.0848	8.1578
C20	4.3296	4.7390	5.1477	5.0952	2.8071	5.9349	4.9374	2.4151	5.5519	6.3911	2.4099	6.9306	6.1225	1.3904	6.6059	7.3446	1.3928	7.2332	7.2332		6.0243	4.1241	3.3956	5.3150	6.8122	3.3928	7.6761	6.3440	2.1500	7.1470	8.3436	2.1529	8.1578	8.1673	1.0848
H21	2.7730	3.6777	2.1483	2.6005	3.6566	1.0847	2.8725	3.7351	3.3860	3.2234	4.9350	2.1501	3.6521	5.0335	3.8645	3.9373	5.9790	3.3956	4.1241	6.0243		3.1145	3.1145	4.2836	3.6620	5.3078	2.4688	4.3203	5.4625	4.9495	4.7465	6.9584	4.2918	5.0207	7.0268
H22	2.7730	3.6777	3.6566	2.1483	2.6005	3.7351	1.0847	2.8725	4.9350	3.3860	3.2234	5.0335	2.1501	3.6521	5.9790	3.8645	3.9373	6.0243	3.3956	4.1241	3.1145		3.1145	5.3078	4.2836	3.6620	5.4625	2.4688	4.3203	6.9584	4.9495	4.7465	7.0268	4.2918	5.0207
H23	2.7730	3.6777	2.6005	3.6566	2.1483	2.8725	3.7351	1.0847	3.2234	4.9350	3.3860	3.6521	5.0335	2.1501	3.9373	5.9790	3.8645	4.1241	6.0243	3.3956	3.1145	3.1145		3.6620	5.3078	4.2836	4.3203	5.4625	2.4688	4.7465	6.9584	4.9495	5.0207	7.0268	4.2918
H24	2.6920	2.4147	2.1495	4.1051	3.1966	3.3853	5.2248	3.6918	1.0863	4.6198	3.9834	3.8588	6.4789	4.7543	2.1465	5.9995	4.9820	3.3928	6.8122	5.3150	4.2836	5.3078	3.6620		4.1791	4.1791	4.9439	7.3605	5.4182	2.4677	6.5953	5.7715	4.2896	7.8776	6.2784
H25	2.6920	2.4147	3.1966	2.1495	4.1051	3.6918	3.3853	5.2248	3.9834	1.0863	4.6198	4.7543	3.8588	6.4789	4.9820	2.1465	5.9995	5.3150	3.3928	6.8122	3.6620	4.2836	5.3078	4.1791		4.1791	5.4182	4.9439	7.3605	5.7715	2.4677	6.5953	6.2784	4.2896	7.8776
H26	2.6920	2.4147	4.1051	3.1966	2.1495	5.2248	3.6918	3.3853	4.6198	3.9834	1.0863	6.4789	4.7543	3.8588	5.9995	4.9820	2.1465	6.8122	5.3150	3.3928	5.3078	3.6620	4.2836	4.1791	4.1791		7.3605	5.4182	4.9439	6.5953	5.7715	2.4677	7.8776	6.2784	4.2896
H27	4.7071	5.4235	3.4012	4.9434	5.5250	2.1474	5.3380	5.2660	3.8576	5.3231	6.9042	1.0851	6.0276	6.4685	3.3898	6.0169	7.8603	2.1500	6.3440	7.6761	2.4688	5.4625	4.3203	4.9439	5.4182	7.3605		6.6060	6.6060	4.2903	6.5888	8.9011	2.4811	7.1143	8.6087
H28	4.7071	5.4235	5.5250	3.4012	4.9434	5.2660	2.1474	5.3380	6.9042	3.8576	5.3231	6.4685	1.0851	6.0276	7.8603	3.3898	6.0169	7.6761	2.1500	6.3440	4.3203	2.4688	5.4625	7.3605	4.9439	5.4182	6.6060		6.6060	8.9011	4.2903	6.5888	8.6087	2.4811	7.1143
H29	4.7071	5.4235	4.9434	5.5250	3.4012	5.3380	5.2660	2.1474	5.3231	6.9042	3.8576	6.0276	6.4685	1.0851	6.0169	7.8603	3.3898	6.3440	7.6761	2.1500	5.4625	4.3203	2.4688	5.4182	7.3605	4.9439	6.6060	6.6060		6.5888	8.9011	4.2903	7.1143	8.6087	2.4811
H30	4.6623	4.6582	3.4056	5.8764	5.2401	3.8649	6.8991	5.2496	2.1463	6.2631	6.2658	3.3898	8.0628	6.2700	1.0850	7.5244	7.1408	2.1529	8.3436	7.1470	4.9495	6.9584	4.7465	2.4677	5.7715	6.5953	4.2903	8.9011	6.5888		8.0156	8.0156	2.4841	9.3498	8.0247
H31	4.6623	4.6582	5.2401	3.4056	5.8764	5.2496	3.8649	6.8991	6.2658	2.1463	6.2631	6.2700	3.3898	8.0628	7.1408	1.0850	7.5244	7.1470	2.1529	8.3436	4.7465	4.9495	6.9584	6.5953	2.4677	5.7715	6.5888	4.2903	8.9011	8.0156		8.0156	8.0247	2.4841	9.3498
H32	4.6623	4.6582	5.8764	5.2401	3.4056	6.8991	5.2496	3.8649	6.2631	6.2658	2.1463	8.0628	6.2700	3.3898	7.5244	7.1408	1.0850	8.3436	7.1470	2.1529	6.9584	4.7465	4.9495	5.7715	6.5953	2.4677	8.9011	6.5888	4.2903	8.0156	8.0156		9.3498	8.0247	2.4841
H33	5.4144	5.8000	3.8919	6.2020	6.1431	3.3991	6.9521	5.8902	3.3943	6.5484	7.4385	2.1519	7.8954	7.0016	2.1538	7.5428	8.3455	1.0848	8.1673	8.1578	4.2918	7.0268	5.0207	4.2896	6.2784	7.8776	2.4811	8.6087	7.1143	2.4841	8.0247	9.3498		9.0487	9.0487
H34	5.4144	5.8000	6.1431	3.8919	6.2020	5.8902	3.3991	6.9521	7.4385	3.3943	6.5484	7.0016	2.1519	7.8954	8.3455	2.1538	7.5428	8.1578	1.0848	8.1673	5.0207	4.2918	7.0268	7.8776	4.2896	6.2784	7.1143	2.4811	8.6087	9.3498	2.4841	8.0247	9.0487		9.0487
H35	5.4144	5.8000	6.2020	6.1431	3.8919	6.9521	5.8902	3.3991	6.5484	7.4385	3.3943	7.8954	7.0016	2.1519	7.5428	8.3455	2.1538	8.1673	8.1578	1.0848	7.0268	5.0207	4.2918	6.2784	7.8776	4.2896	8.6087	7.1143	2.4811	8.0247	9.3498	2.4841	9.0487	9.0487

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.666	C1	C3	C9	118.840
C1	C4	C7	122.666	C1	C4	C10	118.840
C1	C5	C8	122.666	C1	C5	C11	118.840
H2	C1	C3	105.887	H2	C1	C4	105.887
H2	C1	C5	105.887	C3	C1	C4	112.806
C3	C1	C5	112.806	C3	C6	C12	120.636
C3	C6	H21	119.510	C3	C9	C15	121.011
C3	C9	H24	119.250	C4	C1	C5	112.806
C4	C7	C13	120.636	C4	C7	H22	119.510
C4	C10	C16	121.011	C4	C10	H25	119.250
C5	C8	C14	120.636	C5	C8	H23	119.510
C5	C11	C17	121.011	C5	C11	H26	119.250
C6	C3	C9	118.481	C6	C12	C18	120.355
C6	C12	H27	119.571	C7	C4	C10	118.481
C7	C13	C19	120.355	C7	C13	H28	119.571
C8	C5	C11	118.481	C8	C14	C20	120.355
C8	C14	H29	119.571	C9	C15	C18	120.043
C9	C15	H30	119.815	C10	C16	C19	120.043
C10	C16	H31	119.815	C11	C17	C20	120.043
C11	C17	H32	119.815	C12	C5	H21	26.414
C12	C18	C15	119.474	C12	C18	H33	120.278
C13	C7	H22	119.850	C13	C19	C16	119.474
C13	C19	H34	120.278	C14	C8	H23	119.850
C14	C20	C17	119.474	C14	C20	H35	120.278
C15	C9	H24	119.739	C15	C18	H33	120.247
C16	C10	H25	119.739	C16	C19	H34	120.247
C17	C11	H26	119.739	C17	C20	H35	120.247
C18	C12	H27	120.073	C18	C15	H30	120.142
C19	C13	H28	120.073	C19	C16	H31	120.142
C20	C14	H29	120.073	C20	C17	H32	120.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	H	0.142
3	C	0.074
4	C	0.074
5	C	0.074
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	C	-0.134
10	C	-0.134
11	C	-0.134
12	C	-0.134
13	C	-0.134
14	C	-0.134
15	C	-0.130
16	C	-0.130
17	C	-0.130
18	C	-0.126
19	C	-0.126
20	C	-0.126
21	H	0.137
22	H	0.137
23	H	0.137
24	H	0.125
25	H	0.125
26	H	0.125
27	H	0.127
28	H	0.127
29	H	0.127
30	H	0.127
31	H	0.127
32	H	0.127
33	H	0.125
34	H	0.125
35	H	0.125

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-103.910	0.000	0.000
y	0.000	-103.910	0.000
z	0.000	0.000	-103.354

Traceless
	x	y	z
x	-0.278	0.000	0.000
y	0.000	-0.278	0.000
z	0.000	0.000	0.556

Polar
3z²-r²	1.111
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	29.769	0.000	0.000
y	0.000	29.769	0.000
z	0.000	0.000	22.638

<r²> (average value of r²) Å²

<r²>	1395.623
(<r²>)^1/2	37.358

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)