CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-733.160109
Energy at 298.15K
HF Energy	-733.160109
Nuclear repulsion energy	1266.444129

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3117	15.42
2	A	3132	3108	17.70
3	A	3118	3095	74.64
4	A	3107	3083	0.00
5	A	3099	3075	5.90
6	A	2942	2919	14.17
7	A	1599	1587	0.01
8	A	1576	1564	3.45
9	A	1506	1495	1.08
10	A	1461	1449	9.01
11	A	1353	1342	2.53
12	A	1321	1311	0.55
13	A	1208	1198	0.31
14	A	1192	1183	0.11
15	A	1159	1150	0.00
16	A	1095	1087	8.99
17	A	1035	1027	0.03
18	A	1003	995	0.07
19	A	984	976	0.07
20	A	956	949	0.00
21	A	918	911	0.83
22	A	850	844	0.00
23	A	818	812	2.49
24	A	736	731	22.35
25	A	707	702	16.65
26	A	671	666	2.31
27	A	633	628	0.31
28	A	473	469	1.69
29	A	413	409	0.00
30	A	264	262	0.06
31	A	207	205	0.35
32	A	88	88	0.14
33	A	41	41	0.00
34	E	3140	3116	22.43
34	E	3140	3116	22.44
35	E	3131	3107	55.83
35	E	3131	3107	55.82
36	E	3118	3094	16.98
36	E	3118	3094	16.98
37	E	3107	3083	1.14
37	E	3107	3083	1.14
38	E	3098	3075	7.30
38	E	3098	3075	7.30
39	E	1593	1581	11.77
39	E	1593	1581	11.77
40	E	1579	1567	0.59
40	E	1579	1567	0.59
41	E	1505	1494	22.11
41	E	1505	1494	22.11
42	E	1466	1455	2.52
42	E	1466	1455	2.52
43	E	1368	1358	0.00
43	E	1368	1358	0.00
44	E	1342	1332	1.60
44	E	1342	1332	1.60
45	E	1262	1252	2.10
45	E	1262	1252	2.10
46	E	1207	1197	2.13
46	E	1207	1197	2.13
47	E	1192	1183	0.05
47	E	1192	1183	0.05
48	E	1178	1169	0.04
48	E	1178	1169	0.04
49	E	1088	1080	0.29
49	E	1088	1080	0.29
50	E	1036	1028	7.98
50	E	1036	1028	7.98
51	E	1006	998	0.70
51	E	1006	998	0.70
52	E	982	975	0.13
52	E	982	975	0.12
53	E	954	947	0.06
53	E	954	947	0.05
54	E	918	911	1.68
54	E	918	911	1.68
55	E	854	847	0.67
55	E	854	847	0.66
56	E	847	841	0.05
56	E	847	841	0.05
57	E	759	753	20.05
57	E	759	753	20.05
58	E	707	701	35.33
58	E	707	701	35.32
59	E	636	631	2.36
59	E	636	631	2.36
60	E	616	611	14.74
60	E	616	611	14.75
61	E	498	495	3.24
61	E	498	495	3.24
62	E	410	407	0.22
62	E	410	407	0.22
63	E	293	291	0.59
63	E	293	291	0.59
64	E	231	229	0.77
64	E	231	229	0.77
65	E	62	62	0.08
65	E	62	62	0.08
66	E	27	27	0.05
66	E	27	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62609.5 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 62133.7 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 BLYP/6-31G

A	B	C
0.01255	0.01255	0.00739

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.745
H2	0.000	0.000	1.851
C3	0.000	1.490	0.324
C4	1.290	-0.745	0.324
C5	-1.290	-0.745	0.324
C6	0.659	1.955	-0.839
C7	1.363	-1.548	-0.839
C8	-2.023	-0.406	-0.839
C9	-0.702	2.428	1.122
C10	2.454	-0.606	1.122
C11	-1.752	-1.822	1.122
C12	0.612	3.319	-1.197
C13	2.568	-2.190	-1.197
C14	-3.180	-1.129	-1.197
C15	-0.748	3.790	0.768
C16	3.656	-1.247	0.768
C17	-2.908	-2.543	0.768
C18	-0.090	4.241	-0.396
C19	3.718	-2.042	-0.396
C20	-3.628	-2.199	-0.396
H21	1.223	1.253	-1.457
H22	0.474	-1.685	-1.457
H23	-1.696	0.432	-1.457
H24	-1.217	2.085	2.024
H25	2.414	0.012	2.024
H26	-1.197	-2.097	2.024
H27	1.130	3.659	-2.098
H28	2.604	-2.808	-2.098
H29	-3.734	-0.851	-2.098
H30	-1.291	4.498	1.400
H31	4.541	-1.131	1.400
H32	-3.249	-3.367	1.400
H33	-0.122	5.299	-0.671
H34	4.650	-2.544	-0.671
H35	-4.528	-2.755	-0.671

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		1.1067	1.5484	1.5484	1.5484	2.6006	2.6006	2.6006	2.5557	2.5557	2.5557	3.8934	3.8934	3.8934	3.8634	3.8634	3.8634	4.3929	4.3929	4.3929	2.8130	2.8130	2.8130	2.7321	2.7321	2.7321	4.7689	4.7689	4.7689	4.7252	4.7252	4.7252	5.4860	5.4860	5.4860
H2	1.1067		2.1339	2.1339	2.1339	3.3900	3.3900	3.3900	2.6309	2.6309	2.6309	4.5475	4.5475	4.5475	4.0122	4.0122	4.0122	4.8007	4.8007	4.8007	3.7431	3.7431	3.7431	2.4202	2.4202	2.4202	5.5007	5.5007	5.5007	4.7012	4.7012	4.7012	5.8697	5.8697	5.8697
C3	1.5484	2.1339		2.5809	2.5809	1.4150	3.5274	3.0066	1.4176	3.3244	3.8310	2.4559	4.7380	4.3919	2.4592	4.5891	4.9921	2.8452	5.1791	5.2239	2.1733	3.6715	2.6776	2.1739	3.3019	4.1457	3.4415	5.5782	5.0283	3.4457	5.3522	5.9424	3.9383	6.2357	6.2858
C4	1.5484	2.1339	2.5809		2.5809	3.0066	1.4150	3.5274	3.8310	1.4176	3.3244	4.3919	2.4559	4.7380	4.9921	2.4592	4.5891	5.2239	2.8452	5.1791	2.6776	2.1733	3.6715	4.1457	2.1739	3.3019	5.0283	3.4415	5.5782	5.9424	3.4457	5.3522	6.2858	3.9383	6.2357
C5	1.5484	2.1339	2.5809	2.5809		3.5274	3.0066	1.4150	3.3244	3.8310	1.4176	4.7380	4.3919	2.4559	4.5891	4.9921	2.4592	5.1791	5.2239	2.8452	3.6715	2.6776	2.1733	3.3019	4.1457	2.1739	5.5782	5.0283	3.4415	5.3522	5.9424	3.4457	6.2357	6.2858	3.9383
C6	2.6006	3.3900	1.4150	3.0066	3.5274		3.5734	3.5734	2.4332	3.6907	4.8911	1.4111	4.5771	4.9381	2.8162	4.6710	5.9616	2.4467	5.0530	5.9859	1.0920	3.6970	2.8724	3.4254	3.8791	5.2965	2.1703	5.2963	5.3625	3.9096	5.4406	6.9726	3.4380	6.0160	7.0084
C7	2.6006	3.3900	3.5274	1.4150	3.0066	3.5734		3.5734	4.8911	2.4332	3.6907	4.9381	1.4112	4.5771	5.9616	2.8162	4.6710	5.9859	2.4467	5.0530	2.8724	1.0920	3.6970	5.2965	3.4254	3.8791	5.3625	2.1703	5.2963	6.9726	3.9096	5.4406	7.0084	3.4380	6.0160
C8	2.6006	3.3900	3.0066	3.5274	1.4150	3.5734	3.5734		3.6907	4.8911	2.4332	4.5771	4.9381	1.4111	4.6710	5.9616	2.8162	5.0530	5.9859	2.4467	3.6970	2.8724	1.0920	3.8791	5.2965	3.4254	5.2963	5.3625	2.1703	5.4406	6.9726	3.9096	6.0160	7.0084	3.4380
C9	2.5557	2.6309	1.4176	3.8310	3.3244	2.4332	4.8911	3.6907		4.3781	4.3781	2.8098	6.1151	4.9165	1.4079	5.7124	5.4501	2.4422	6.4676	5.6809	3.4259	4.9955	3.4092	1.0943	4.0451	4.6403	3.9032	6.9793	5.5051	2.1698	6.3429	6.3367	3.4338	7.5220	6.6868
C10	2.5557	2.6309	3.3244	1.4176	3.8310	3.6907	2.4332	4.8911	4.3781		4.3781	4.9165	2.8098	6.1151	5.4501	1.4079	5.7124	5.6809	2.4422	6.4676	3.4092	3.4259	4.9955	4.6403	1.0943	4.0451	5.5051	3.9032	6.9793	6.3367	2.1698	6.3429	6.6868	3.4338	7.5220
C11	2.5557	2.6309	3.8310	3.3244	1.4176	4.8911	3.6907	2.4332	4.3781	4.3781		6.1151	4.9165	2.8098	5.7124	5.4501	1.4079	6.4676	5.6809	2.4422	4.9955	3.4092	3.4259	4.0451	4.6403	1.0943	6.9793	5.5051	3.9032	6.3429	6.3367	2.1698	7.5220	6.6868	3.4338
C12	3.8934	4.5475	2.4559	4.3919	4.7380	1.4111	4.9381	4.5771	2.8098	4.9165	6.1151		5.8458	5.8458	2.4356	5.8292	7.1146	1.4090	6.2479	7.0048	2.1701	5.0131	3.7056	3.9041	4.9552	6.5553	1.0934	6.5054	6.0899	3.4288	6.4791	8.1464	2.1757	7.1384	7.9743
C13	3.8934	4.5475	4.7380	2.4559	4.3919	4.5771	1.4112	4.9381	6.1151	2.8098	4.9165	5.8458		5.8458	7.1146	2.4356	5.8292	7.0048	1.4090	6.2479	3.7056	2.1701	5.0131	6.5553	3.9041	4.9552	6.0899	1.0934	6.5054	8.1464	3.4288	6.4791	7.9743	2.1757	7.1384
C14	3.8934	4.5475	4.3919	4.7380	2.4559	4.9381	4.5771	1.4111	4.9165	6.1151	2.8098	5.8458	5.8458		5.8292	7.1146	2.4356	6.2479	7.0048	1.4090	5.0131	3.7056	2.1701	4.9552	6.5553	3.9041	6.5054	6.0899	1.0934	6.4791	8.1464	3.4288	7.1384	7.9743	2.1757
C15	3.8634	4.0122	2.4592	4.9921	4.5891	2.8162	5.9616	4.6710	1.4079	5.4501	5.7124	2.4356	7.1146	5.8292		6.6915	6.6915	1.4110	7.4380	6.7467	3.9081	6.0355	4.1386	2.1694	5.0843	6.0359	3.4289	7.9362	6.2183	1.0934	7.2516	7.6083	2.1770	8.4457	7.6938
C16	3.8634	4.0122	4.5891	2.4592	4.9921	4.6710	2.8162	5.9616	5.7124	1.4079	5.4501	5.8292	2.4356	7.1146	6.6915		6.6915	6.7467	1.4110	7.4380	4.1386	3.9081	6.0355	6.0359	2.1694	5.0843	6.2183	3.4289	7.9362	7.6083	1.0934	7.2516	7.6938	2.1770	8.4457
C17	3.8634	4.0122	4.9921	4.5891	2.4592	5.9616	4.6710	2.8162	5.4501	5.7124	1.4079	7.1146	5.8292	2.4356	6.6915	6.6915		7.4380	6.7467	1.4110	6.0355	4.1386	3.9081	5.0843	6.0359	2.1694	7.9362	6.2183	3.4289	7.2516	7.6083	1.0934	8.4457	7.6938	2.1770
C18	4.3929	4.8007	2.8452	5.2239	5.1791	2.4467	5.9859	5.0530	2.4422	5.6809	6.4676	1.4090	7.0048	6.2479	1.4110	6.7467	7.4380		7.3479	7.3479	3.4323	6.0474	4.2680	3.4317	5.4784	6.8737	2.1736	7.7362	6.4886	2.1759	7.3165	8.4320	1.0931	8.2817	8.2894
C19	4.3929	4.8007	5.1791	2.8452	5.2239	5.0530	2.4467	5.9859	6.4676	2.4422	5.6809	6.2479	1.4090	7.0048	7.4380	1.4110	6.7467	7.3479		7.3479	4.2680	3.4323	6.0474	6.8737	3.4317	5.4784	6.4886	2.1736	7.7362	8.4320	2.1759	7.3165	8.2894	1.0931	8.2817
C20	4.3929	4.8007	5.2239	5.1791	2.8452	5.9859	5.0530	2.4467	5.6809	6.4676	2.4422	7.0048	6.2479	1.4090	6.7467	7.4380	1.4110	7.3479	7.3479		6.0474	4.2680	3.4323	5.4784	6.8737	3.4317	7.7362	6.4886	2.1736	7.3165	8.4320	2.1759	8.2817	8.2894	1.0931
H21	2.8130	3.7431	2.1733	2.6776	3.6715	1.0920	2.8724	3.6970	3.4259	3.4092	4.9955	2.1701	3.7056	5.0131	3.9081	4.1386	6.0355	3.4323	4.2680	6.0474		3.0322	3.0322	4.3317	3.8830	5.4029	2.4914	4.3370	5.4223	5.0015	4.9858	7.0365	4.3351	5.1751	7.0534
H22	2.8130	3.7431	3.6715	2.1733	2.6776	3.6970	1.0920	2.8724	4.9955	3.4259	3.4092	5.0131	2.1701	3.7056	6.0355	3.9081	4.1386	6.0474	3.4323	4.2680	3.0322		3.0322	5.4029	4.3317	3.8830	5.4223	2.4914	4.3370	7.0365	5.0015	4.9859	7.0534	4.3351	5.1751
H23	2.8130	3.7431	2.6776	3.6715	2.1733	2.8724	3.6970	1.0920	3.4092	4.9955	3.4259	3.7056	5.0131	2.1701	4.1386	6.0355	3.9081	4.2680	6.0474	3.4323	3.0322	3.0322		3.8830	5.4029	4.3317	4.3370	5.4223	2.4914	4.9858	7.0365	5.0015	5.1751	7.0534	4.3351
H24	2.7321	2.4202	2.1739	4.1457	3.3019	3.4254	5.2965	3.8791	1.0943	4.6403	4.0451	3.9041	6.5553	4.9552	2.1694	6.0359	5.0843	3.4317	6.8737	5.4784	4.3317	5.4029	3.8830		4.1812	4.1812	4.9976	7.4516	5.6512	2.4935	6.6245	5.8515	4.3352	7.9442	6.4530
H25	2.7321	2.4202	3.3019	2.1739	4.1457	3.8791	3.4254	5.2965	4.0451	1.0943	4.6403	4.9552	3.9041	6.5553	5.0843	2.1694	6.0359	5.4784	3.4317	6.8737	3.8830	4.3317	5.4029	4.1812		4.1812	5.6512	4.9976	7.4516	5.8515	2.4935	6.6245	6.4530	4.3352	7.9442
H26	2.7321	2.4202	4.1457	3.3019	2.1739	5.2965	3.8791	3.4254	4.6403	4.0451	1.0943	6.5553	4.9552	3.9041	6.0359	5.0843	2.1694	6.8737	5.4784	3.4317	5.4029	3.8830	4.3317	4.1812	4.1812		7.4516	5.6512	4.9976	6.6245	5.8515	2.4935	7.9442	6.4530	4.3352
H27	4.7689	5.5007	3.4415	5.0283	5.5782	2.1703	5.3625	5.2963	3.9032	5.5051	6.9793	1.0934	6.0899	6.5054	3.4289	6.2183	7.9362	2.1736	6.4886	7.7362	2.4914	5.4223	4.3370	4.9976	5.6512	7.4516		6.6327	6.6327	4.3362	6.8418	8.9879	2.5082	7.2734	8.6708
H28	4.7689	5.5007	5.5782	3.4415	5.0283	5.2963	2.1703	5.3625	6.9793	3.9032	5.5051	6.5054	1.0934	6.0899	7.9362	3.4289	6.2183	7.7362	2.1736	6.4886	4.3370	2.4914	5.4223	7.4516	4.9976	5.6512	6.6327		6.6327	8.9879	4.3362	6.8418	8.6708	2.5082	7.2734
H29	4.7689	5.5007	5.0283	5.5782	3.4415	5.3625	5.2963	2.1703	5.5051	6.9793	3.9032	6.0899	6.5054	1.0934	6.2183	7.9362	3.4289	6.4886	7.7362	2.1736	5.4223	4.3370	2.4914	5.6512	7.4516	4.9976	6.6327	6.6327		6.8418	8.9879	4.3362	7.2734	8.6708	2.5082
H30	4.7252	4.7012	3.4457	5.9424	5.3522	3.9096	6.9726	5.4406	2.1698	6.3367	6.3429	3.4288	8.1464	6.4791	1.0934	7.6083	7.2516	2.1759	8.4320	7.3165	5.0015	7.0365	4.9858	2.4935	5.8515	6.6245	4.3362	8.9879	6.8418		8.1051	8.1051	2.5101	9.4433	8.2076
H31	4.7252	4.7012	5.3522	3.4457	5.9424	5.4406	3.9096	6.9726	6.3429	2.1698	6.3367	6.4791	3.4288	8.1464	7.2516	1.0934	7.6083	7.3165	2.1759	8.4320	4.9858	5.0015	7.0365	6.6245	2.4935	5.8515	6.8418	4.3362	8.9879	8.1051		8.1051	8.2076	2.5101	9.4433
H32	4.7252	4.7012	5.9424	5.3522	3.4457	6.9726	5.4406	3.9096	6.3367	6.3429	2.1698	8.1464	6.4791	3.4288	7.6083	7.2516	1.0934	8.4320	7.3165	2.1759	7.0365	4.9859	5.0015	5.8515	6.6245	2.4935	8.9879	6.8418	4.3362	8.1051	8.1051		9.4433	8.2076	2.5101
H33	5.4860	5.8697	3.9383	6.2858	6.2357	3.4380	7.0084	6.0160	3.4338	6.6868	7.5220	2.1757	7.9743	7.1384	2.1770	7.6938	8.4457	1.0931	8.2894	8.2817	4.3351	7.0534	5.1751	4.3352	6.4530	7.9442	2.5082	8.6708	7.2734	2.5101	8.2076	9.4433		9.1802	9.1802
H34	5.4860	5.8697	6.2357	3.9383	6.2858	6.0160	3.4380	7.0084	7.5220	3.4338	6.6868	7.1384	2.1757	7.9743	8.4457	2.1770	7.6938	8.2817	1.0931	8.2894	5.1751	4.3351	7.0534	7.9442	4.3352	6.4530	7.2734	2.5082	8.6708	9.4433	2.5101	8.2076	9.1802		9.1802
H35	5.4860	5.8697	6.2858	6.2357	3.9383	7.0084	6.0160	3.4380	6.6868	7.5220	3.4338	7.9743	7.1384	2.1757	7.6938	8.4457	2.1770	8.2894	8.2817	1.0931	7.0534	5.1751	4.3351	6.4530	7.9442	4.3352	8.6708	7.2734	2.5082	8.2076	9.4433	2.5101	9.1802	9.1802

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.639	C1	C3	C9	118.943
C1	C4	C7	122.639	C1	C4	C10	118.943
C1	C5	C8	122.639	C1	C5	C11	118.943
H2	C1	C3	105.766	H2	C1	C4	105.766
H2	C1	C5	105.766	C3	C1	C4	112.908
C3	C1	C5	112.908	C3	C6	C12	120.684
C3	C6	H21	119.645	C3	C9	C15	121.001
C3	C9	H24	119.302	C4	C1	C5	112.908
C4	C7	C13	120.683	C4	C7	H22	119.645
C4	C10	C16	121.001	C4	C10	H25	119.302
C5	C8	C14	120.683	C5	C8	H23	119.645
C5	C11	C17	121.001	C5	C11	H26	119.302
C6	C3	C9	118.412	C6	C12	C18	120.355
C6	C12	H27	119.576	C7	C4	C10	118.412
C7	C13	C19	120.355	C7	C13	H28	119.576
C8	C5	C11	118.412	C8	C14	C20	120.355
C8	C14	H29	119.576	C9	C15	C18	120.082
C9	C15	H30	119.809	C10	C16	C19	120.082
C10	C16	H31	119.809	C11	C17	C20	120.082
C11	C17	H32	119.809	C12	C5	H21	26.190
C12	C18	C15	119.467	C12	C18	H33	120.291
C13	C7	H22	119.666	C13	C19	C16	119.467
C13	C19	H34	120.291	C14	C8	H23	119.666
C14	C20	C17	119.467	C14	C20	H35	120.291
C15	C9	H24	119.696	C15	C18	H33	120.241
C16	C10	H25	119.696	C16	C19	H34	120.241
C17	C11	H26	119.696	C17	C20	H35	120.242
C18	C12	H27	120.068	C18	C15	H30	120.109
C19	C13	H28	120.068	C19	C16	H31	120.109
C20	C14	H29	120.068	C20	C17	H32	120.109

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.351
2	H	0.116
3	C	0.145
4	C	0.145
5	C	0.145
6	C	-0.137
7	C	-0.137
8	C	-0.137
9	C	-0.126
10	C	-0.126
11	C	-0.126
12	C	-0.103
13	C	-0.103
14	C	-0.103
15	C	-0.099
16	C	-0.099
17	C	-0.099
18	C	-0.090
19	C	-0.090
20	C	-0.090
21	H	0.109
22	H	0.109
23	H	0.109
24	H	0.096
25	H	0.096
26	H	0.096
27	H	0.095
28	H	0.095
29	H	0.095
30	H	0.095
31	H	0.095
32	H	0.095
33	H	0.094
34	H	0.094
35	H	0.094

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	0.087	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.547	0.000	0.000
y	0.000	-106.547	0.000
z	0.000	0.000	-104.717

Traceless
	x	y	z
x	-0.915	0.000	0.000
y	0.000	-0.915	0.000
z	0.000	0.000	1.830

Polar
3z²-r²	3.661
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	30.015	-0.000	0.000
y	-0.000	30.015	-0.000
z	0.000	-0.000	23.799

<r²> (average value of r²) Å²

<r²>	1438.290
(<r²>)^1/2	37.925

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)