CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-732.699272
Energy at 298.15K
HF Energy	-732.699272
Nuclear repulsion energy	1276.107518

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3088	6.28
2	A	3132	3080	24.44
3	A	3123	3071	36.32
4	A	3113	3062	0.06
5	A	3103	3052	7.14
6	A	2953	2904	10.82
7	A	1621	1595	0.00
8	A	1597	1570	2.65
9	A	1497	1472	1.20
10	A	1449	1425	9.71
11	A	1360	1338	0.00
12	A	1310	1289	2.56
13	A	1182	1163	0.34
14	A	1163	1144	0.00
15	A	1159	1140	0.07
16	A	1087	1069	11.35
17	A	1034	1017	0.08
18	A	989	973	0.10
19	A	955	939	0.06
20	A	929	914	0.00
21	A	897	882	0.93
22	A	831	817	0.00
23	A	810	796	1.93
24	A	724	712	20.49
25	A	693	682	18.97
26	A	653	642	2.71
27	A	611	601	0.39
28	A	463	455	1.87
29	A	402	395	0.01
30	A	264	259	0.08
31	A	206	203	0.41
32	A	84	83	0.17
33	A	40	39	0.00
34	E	3139	3088	32.74
34	E	3139	3088	32.74
35	E	3131	3079	23.03
35	E	3131	3079	23.03
36	E	3122	3071	8.50
36	E	3122	3071	8.50
37	E	3113	3061	0.04
37	E	3113	3061	0.04
38	E	3103	3052	5.93
38	E	3103	3052	5.93
39	E	1615	1589	11.72
39	E	1615	1589	11.72
40	E	1601	1574	0.68
40	E	1601	1574	0.68
41	E	1496	1472	20.45
41	E	1496	1472	20.45
42	E	1455	1431	3.53
42	E	1455	1431	3.53
43	E	1371	1348	1.71
43	E	1371	1348	1.70
44	E	1326	1304	0.11
44	E	1326	1304	0.11
45	E	1249	1229	2.99
45	E	1249	1229	2.99
46	E	1187	1167	2.15
46	E	1187	1167	2.15
47	E	1178	1159	1.13
47	E	1178	1159	1.13
48	E	1159	1140	0.04
48	E	1159	1140	0.04
49	E	1083	1065	0.49
49	E	1083	1065	0.49
50	E	1036	1019	7.33
50	E	1036	1019	7.33
51	E	989	972	2.43
51	E	989	972	2.43
52	E	953	937	0.06
52	E	953	937	0.06
53	E	927	912	0.02
53	E	927	912	0.02
54	E	897	882	1.78
54	E	897	882	1.78
55	E	854	839	0.72
55	E	854	839	0.72
56	E	828	815	0.00
56	E	828	815	0.00
57	E	744	732	18.02
57	E	744	732	18.02
58	E	691	680	31.32
58	E	691	680	31.32
59	E	615	605	2.91
59	E	615	605	2.91
60	E	597	588	13.77
60	E	597	588	13.77
61	E	488	480	2.81
61	E	488	480	2.81
62	E	399	392	0.24
62	E	399	392	0.24
63	E	289	284	0.66
63	E	289	284	0.66
64	E	226	222	0.70
64	E	226	222	0.70
65	E	61	60	0.09
65	E	61	60	0.09
66	E	24	23	0.05
66	E	24	23	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62233.8 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 61207.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.01281	0.01281	0.00751

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
H2	0.000	0.000	1.869
C3	0.000	1.473	0.338
C4	1.276	-0.737	0.338
C5	-1.276	-0.737	0.338
C6	0.684	1.931	-0.802
C7	1.330	-1.558	-0.802
C8	-2.015	-0.373	-0.802
C9	-0.735	2.404	1.099
C10	2.450	-0.566	1.099
C11	-1.715	-1.839	1.099
C12	0.631	3.283	-1.175
C13	2.527	-2.188	-1.175
C14	-3.159	-1.095	-1.175
C15	-0.786	3.755	0.731
C16	3.645	-1.196	0.731
C17	-2.858	-2.558	0.731
C18	-0.102	4.199	-0.410
C19	3.688	-2.011	-0.410
C20	-3.586	-2.188	-0.410
H21	1.274	1.225	-1.396
H22	0.424	-1.716	-1.396
H23	-1.698	0.491	-1.396
H24	-1.276	2.061	1.988
H25	2.423	0.075	1.988
H26	-1.146	-2.136	1.988
H27	1.173	3.620	-2.065
H28	2.548	-2.826	-2.065
H29	-3.721	-0.794	-2.065
H30	-1.359	4.462	1.340
H31	4.544	-1.054	1.340
H32	-3.185	-3.408	1.340
H33	-0.138	5.255	-0.698
H34	4.620	-2.508	-0.698
H35	-4.482	-2.747	-0.698

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		1.1079	1.5329	1.5329	1.5329	2.5772	2.5772	2.5772	2.5368	2.5368	2.5368	3.8634	3.8634	3.8634	3.8362	3.8362	3.8362	4.3611	4.3611	4.3611	2.7888	2.7888	2.7888	2.7165	2.7165	2.7165	4.7401	4.7401	4.7401	4.7006	4.7006	4.7006	5.4560	5.4560	5.4560
H2	1.1079		2.1248	2.1248	2.1248	3.3666	3.3666	3.3666	2.6298	2.6298	2.6298	4.5215	4.5215	4.5215	4.0013	4.0013	4.0013	4.7794	4.7794	4.7794	3.7128	3.7128	3.7128	2.4268	2.4268	2.4268	5.4736	5.4736	5.4736	4.6947	4.6947	4.6947	5.8506	5.8506	5.8506
C3	1.5329	2.1248		2.5520	2.5520	1.4066	3.5015	2.9609	1.4090	3.2768	3.8064	2.4419	4.6995	4.3431	2.4448	4.5350	4.9578	2.8289	5.1287	5.1794	2.1661	3.6547	2.6183	2.1669	3.2475	4.1305	3.4293	5.5456	4.9765	3.4330	5.2954	5.9143	3.9239	6.1865	6.2433
C4	1.5329	2.1248	2.5520		2.5520	2.9609	1.4066	3.5015	3.8064	1.4090	3.2768	4.3431	2.4419	4.6995	4.9578	2.4448	4.5350	5.1794	2.8289	5.1287	2.6183	2.1661	3.6547	4.1305	2.1669	3.2475	4.9765	3.4293	5.5456	5.9143	3.4330	5.2954	6.2433	3.9239	6.1865
C5	1.5329	2.1248	2.5520	2.5520		3.5015	2.9609	1.4066	3.2768	3.8064	1.4090	4.6995	4.3431	2.4419	4.5350	4.9578	2.4448	5.1287	5.1794	2.8289	3.6547	2.6183	2.1661	3.2475	4.1305	2.1669	5.5456	4.9765	3.4293	5.2954	5.9143	3.4330	6.1865	6.2433	3.9239
C6	2.5772	3.3666	1.4066	2.9609	3.5015		3.5485	3.5485	2.4190	3.6004	4.8559	1.4034	4.5281	4.9055	2.8001	4.5711	5.9209	2.4328	4.9714	5.9461	1.0948	3.7038	2.8463	3.4127	3.7751	5.2606	2.1647	5.2627	5.3320	3.8953	5.3289	6.9332	3.4262	5.9335	6.9708
C7	2.5772	3.3666	3.5015	1.4066	2.9609	3.5485		3.5485	4.8559	2.4190	3.6004	4.9055	1.4034	4.5281	5.9209	2.8001	4.5711	5.9461	2.4328	4.9714	2.8463	1.0948	3.7038	5.2606	3.4127	3.7751	5.3320	2.1647	5.2627	6.9332	3.8953	5.3289	6.9708	3.4262	5.9335
C8	2.5772	3.3666	2.9609	3.5015	1.4066	3.5485	3.5485		3.6004	4.8559	2.4190	4.5281	4.9055	1.4034	4.5711	5.9209	2.8001	4.9714	5.9461	2.4328	3.7038	2.8463	1.0948	3.7751	5.2606	3.4127	5.2627	5.3320	2.1647	5.3289	6.9332	3.8953	5.9335	6.9708	3.4262
C9	2.5368	2.6298	1.4090	3.8064	3.2768	2.4190	4.8559	3.6004		4.3549	4.3549	2.7942	6.0749	4.8257	1.4002	5.6818	5.4104	2.4288	6.4294	5.6122	3.4131	4.9538	3.2881	1.0966	4.0235	4.6446	3.8895	6.9386	5.3998	2.1640	6.3158	6.3126	3.4223	7.4860	6.6190
C10	2.5368	2.6298	3.2768	1.4090	3.8064	3.6004	2.4190	4.8559	4.3549		4.3549	4.8257	2.7942	6.0749	5.4104	1.4002	5.6818	5.6122	2.4288	6.4294	3.2881	3.4131	4.9538	4.6446	1.0966	4.0235	5.3998	3.8895	6.9386	6.3126	2.1640	6.3158	6.6190	3.4223	7.4860
C11	2.5368	2.6298	3.8064	3.2768	1.4090	4.8559	3.6004	2.4190	4.3549	4.3549		6.0749	4.8257	2.7942	5.6818	5.4104	1.4002	6.4294	5.6122	2.4288	4.9538	3.2881	3.4131	4.0235	4.6446	1.0966	6.9386	5.3998	3.8895	6.3158	6.3126	2.1640	7.4860	6.6190	3.4223
C12	3.8634	4.5215	2.4419	4.3431	4.6995	1.4034	4.9055	4.5281	2.7942	4.8257	6.0749		5.7903	5.7903	2.4221	5.7252	7.0663	1.4011	6.1607	6.9500	2.1673	5.0077	3.6427	3.8908	4.8481	6.5212	1.0953	6.4639	6.0297	3.4175	6.3597	8.1032	2.1703	7.0479	7.9209
C13	3.8634	4.5215	4.6995	2.4419	4.3431	4.5281	1.4034	4.9055	6.0749	2.7942	4.8257	5.7903		5.7903	7.0663	2.4221	5.7252	6.9500	1.4011	6.1607	3.6427	2.1673	5.0077	6.5212	3.8908	4.8481	6.0297	1.0953	6.4639	8.1032	3.4175	6.3597	7.9209	2.1703	7.0479
C14	3.8634	4.5215	4.3431	4.6995	2.4419	4.9055	4.5281	1.4034	4.8257	6.0749	2.7942	5.7903	5.7903		5.7252	7.0663	2.4221	6.1607	6.9500	1.4011	5.0077	3.6427	2.1673	4.8481	6.5212	3.8908	6.4639	6.0297	1.0953	6.3597	8.1032	3.4175	7.0479	7.9209	2.1703
C15	3.8362	4.0013	2.4448	4.9578	4.5350	2.8001	5.9209	4.5711	1.4002	5.4104	5.6818	2.4221	7.0663	5.7252		6.6443	6.6443	1.4033	7.3870	6.6677	3.8948	5.9928	4.0011	2.1654	5.0415	6.0336	3.4176	7.8894	6.0929	1.0953	7.2048	7.5783	2.1716	8.3962	7.6144
C16	3.8362	4.0013	4.5350	2.4448	4.9578	4.5711	2.8001	5.9209	5.6818	1.4002	5.4104	5.7252	2.4221	7.0663	6.6443		6.6443	6.6677	1.4033	7.3870	4.0011	3.8948	5.9928	6.0336	2.1654	5.0415	6.0929	3.4176	7.8894	7.5783	1.0953	7.2048	7.6144	2.1716	8.3962
C17	3.8362	4.0013	4.9578	4.5350	2.4448	5.9209	4.5711	2.8001	5.4104	5.6818	1.4002	7.0663	5.7252	2.4221	6.6443	6.6443		7.3870	6.6677	1.4033	5.9928	4.0011	3.8948	5.0415	6.0336	2.1654	7.8894	6.0929	3.4176	7.2048	7.5783	1.0953	8.3962	7.6144	2.1716
C18	4.3611	4.7794	2.8289	5.1794	5.1287	2.4328	5.9461	4.9714	2.4288	5.6122	6.4294	1.4011	6.9500	6.1607	1.4033	6.6677	7.3870		7.2758	7.2758	3.4225	6.0197	4.1558	3.4213	5.3981	6.8539	2.1685	7.6888	6.3850	2.1709	7.2287	8.3931	1.0950	8.2083	8.2174
C19	4.3611	4.7794	5.1287	2.8289	5.1794	4.9714	2.4328	5.9461	6.4294	2.4288	5.6122	6.1607	1.4011	6.9500	7.3870	1.4033	6.6677	7.2758		7.2758	4.1558	3.4225	6.0197	6.8539	3.4213	5.3980	6.3850	2.1685	7.6888	8.3931	2.1709	7.2287	8.2174	1.0950	8.2083
C20	4.3611	4.7794	5.1794	5.1287	2.8289	5.9461	4.9714	2.4328	5.6122	6.4294	2.4288	6.9500	6.1607	1.4011	6.6677	7.3870	1.4033	7.2758	7.2758		6.0197	4.1558	3.4225	5.3981	6.8539	3.4213	7.6888	6.3850	2.1685	7.2287	8.3931	2.1709	8.2083	8.2174	1.0950
H21	2.7888	3.7128	2.1661	2.6183	3.6547	1.0948	2.8463	3.7038	3.4131	3.2881	4.9538	2.1673	3.6427	5.0077	3.8948	4.0011	5.9928	3.4225	4.1558	6.0197		3.0609	3.0609	4.3189	3.7541	5.3481	2.4886	4.2988	5.4290	4.9900	4.8347	6.9881	4.3273	5.0616	7.0283
H22	2.7888	3.7128	3.6547	2.1661	2.6183	3.7038	1.0948	2.8463	4.9538	3.4131	3.2881	5.0077	2.1673	3.6427	5.9928	3.8948	4.0011	6.0197	3.4225	4.1558	3.0609		3.0609	5.3481	4.3189	3.7541	5.4290	2.4886	4.2988	6.9881	4.9900	4.8347	7.0283	4.3273	5.0616
H23	2.7888	3.7128	2.6183	3.6547	2.1661	2.8463	3.7038	1.0948	3.2881	4.9538	3.4131	3.6427	5.0077	2.1673	4.0011	5.9928	3.8948	4.1558	6.0197	3.4225	3.0609	3.0609		3.7541	5.3481	4.3189	4.2988	5.4290	2.4886	4.8347	6.9881	4.9900	5.0616	7.0283	4.3273
H24	2.7165	2.4268	2.1669	4.1305	3.2475	3.4127	5.2606	3.7751	1.0966	4.6446	4.0235	3.8908	6.5212	4.8481	2.1654	6.0336	5.0415	3.4213	6.8539	5.3981	4.3189	5.3481	3.7541		4.1982	4.1982	4.9861	7.4117	5.5277	2.4891	6.6332	5.8285	4.3264	7.9283	6.3726
H25	2.7165	2.4268	3.2475	2.1669	4.1305	3.7751	3.4127	5.2606	4.0235	1.0966	4.6446	4.8481	3.8908	6.5212	5.0415	2.1654	6.0336	5.3981	3.4213	6.8539	3.7541	4.3189	5.3481	4.1982		4.1982	5.5277	4.9861	7.4117	5.8285	2.4891	6.6332	6.3726	4.3264	7.9283
H26	2.7165	2.4268	4.1305	3.2475	2.1669	5.2606	3.7751	3.4127	4.6446	4.0235	1.0966	6.5212	4.8481	3.8908	6.0336	5.0415	2.1654	6.8539	5.3980	3.4213	5.3481	3.7541	4.3189	4.1982	4.1982		7.4117	5.5277	4.9861	6.6332	5.8285	2.4891	7.9283	6.3726	4.3264
H27	4.7401	5.4736	3.4293	4.9765	5.5456	2.1647	5.3320	5.2627	3.8895	5.3998	6.9386	1.0953	6.0297	6.4639	3.4176	6.0929	7.8894	2.1685	6.3850	7.6888	2.4886	5.4290	4.2988	4.9861	5.5277	7.4117		6.5904	6.5904	4.3267	6.6937	8.9432	2.5030	7.1623	8.6250
H28	4.7401	5.4736	5.5456	3.4293	4.9765	5.2627	2.1647	5.3320	6.9386	3.8895	5.3998	6.4639	1.0953	6.0297	7.8894	3.4176	6.0929	7.6888	2.1685	6.3850	4.2988	2.4886	5.4290	7.4117	4.9861	5.5277	6.5904		6.5904	8.9432	4.3267	6.6937	8.6250	2.5030	7.1623
H29	4.7401	5.4736	4.9765	5.5456	3.4293	5.3320	5.2627	2.1647	5.3998	6.9386	3.8895	6.0297	6.4639	1.0953	6.0929	7.8894	3.4176	6.3850	7.6888	2.1685	5.4290	4.2988	2.4886	5.5277	7.4117	4.9861	6.5904	6.5904		6.6937	8.9432	4.3267	7.1623	8.6250	2.5030
H30	4.7006	4.6947	3.4330	5.9143	5.2954	3.8953	6.9332	5.3289	2.1640	6.3126	6.3158	3.4175	8.1032	6.3597	1.0953	7.5783	7.2048	2.1709	8.3931	7.2287	4.9900	6.9881	4.8347	2.4891	5.8285	6.6332	4.3267	8.9432	6.6937		8.0797	8.0797	2.5048	9.4072	8.1172
H31	4.7006	4.6947	5.2954	3.4330	5.9143	5.3289	3.8953	6.9332	6.3158	2.1640	6.3126	6.3597	3.4175	8.1032	7.2048	1.0953	7.5783	7.2287	2.1709	8.3931	4.8347	4.9900	6.9881	6.6332	2.4891	5.8285	6.6937	4.3267	8.9432	8.0797		8.0797	8.1172	2.5048	9.4072
H32	4.7006	4.6947	5.9143	5.2954	3.4330	6.9332	5.3289	3.8953	6.3126	6.3158	2.1640	8.1032	6.3597	3.4175	7.5783	7.2048	1.0953	8.3931	7.2287	2.1709	6.9881	4.8347	4.9900	5.8285	6.6332	2.4891	8.9432	6.6937	4.3267	8.0797	8.0797		9.4072	8.1172	2.5048
H33	5.4560	5.8506	3.9239	6.2433	6.1865	3.4262	6.9708	5.9335	3.4223	6.6190	7.4860	2.1703	7.9209	7.0479	2.1716	7.6144	8.3962	1.0950	8.2174	8.2083	4.3273	7.0283	5.0616	4.3264	6.3726	7.9283	2.5030	8.6250	7.1623	2.5048	8.1172	9.4072		9.1057	9.1057
H34	5.4560	5.8506	6.1865	3.9239	6.2433	5.9335	3.4262	6.9708	7.4860	3.4223	6.6190	7.0479	2.1703	7.9209	8.3962	2.1716	7.6144	8.2083	1.0950	8.2174	5.0616	4.3273	7.0283	7.9283	4.3264	6.3726	7.1623	2.5030	8.6250	9.4072	2.5048	8.1172	9.1057		9.1057
H35	5.4560	5.8506	6.2433	6.1865	3.9239	6.9708	5.9335	3.4262	6.6190	7.4860	3.4223	7.9209	7.0479	2.1703	7.6144	8.3962	2.1716	8.2174	8.2083	1.0950	7.0283	5.0616	4.3273	6.3726	7.9283	4.3264	8.6250	7.1623	2.5030	8.1172	9.4072	2.5048	9.1057	9.1057

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.446	C1	C3	C9	119.091
C1	C4	C7	122.446	C1	C4	C10	119.091
C1	C5	C8	122.446	C1	C5	C11	119.091
H2	C1	C3	106.024	H2	C1	C4	106.024
H2	C1	C5	106.024	C3	C1	C4	112.687
C3	C1	C5	112.687	C3	C6	C12	120.692
C3	C6	H21	119.465	C3	C9	C15	120.987
C3	C9	H24	119.209	C4	C1	C5	112.687
C4	C7	C13	120.692	C4	C7	H22	119.465
C4	C10	C16	120.987	C4	C10	H25	119.209
C5	C8	C14	120.692	C5	C8	H23	119.465
C5	C11	C17	120.987	C5	C11	H26	119.209
C6	C3	C9	118.448	C6	C12	C18	120.330
C6	C12	H27	119.565	C7	C4	C10	118.448
C7	C13	C19	120.330	C7	C13	H28	119.566
C8	C5	C11	118.448	C8	C14	C20	120.330
C8	C14	H29	119.565	C9	C15	C18	120.078
C9	C15	H30	119.772	C10	C16	C19	120.078
C10	C16	H31	119.772	C11	C17	C20	120.078
C11	C17	H32	119.772	C12	C5	H21	26.487
C12	C18	C15	119.464	C12	C18	H33	120.301
C13	C7	H22	119.839	C13	C19	C16	119.464
C13	C19	H34	120.301	C14	C8	H23	119.839
C14	C20	C17	119.464	C14	C20	H35	120.301
C15	C9	H24	119.803	C15	C18	H33	120.234
C16	C10	H25	119.803	C16	C19	H34	120.234
C17	C11	H26	119.803	C17	C20	H35	120.234
C18	C12	H27	120.103	C18	C15	H30	120.150
C19	C13	H28	120.103	C19	C16	H31	120.150
C20	C14	H29	120.103	C20	C17	H32	120.150

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.392
2	H	0.159
3	C	0.162
4	C	0.162
5	C	0.162
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	C	-0.173
10	C	-0.173
11	C	-0.173
12	C	-0.144
13	C	-0.144
14	C	-0.144
15	C	-0.141
16	C	-0.141
17	C	-0.141
18	C	-0.136
19	C	-0.136
20	C	-0.136
21	H	0.149
22	H	0.149
23	H	0.149
24	H	0.135
25	H	0.135
26	H	0.135
27	H	0.138
28	H	0.138
29	H	0.138
30	H	0.137
31	H	0.137
32	H	0.137
33	H	0.136
34	H	0.136
35	H	0.136

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	0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.653	0.000	0.000
y	0.000	-104.653	0.000
z	0.000	0.000	-103.603

Traceless
	x	y	z
x	-0.525	0.000	0.000
y	0.000	-0.525	0.000
z	0.000	0.000	1.049

Polar
3z²-r²	2.099
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	30.815	0.000	0.000
y	0.000	30.815	0.000
z	0.000	0.000	23.550

<r²> (average value of r²) Å²

<r²>	1413.056
(<r²>)^1/2	37.591

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

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

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)