CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-729.285659
Energy at 298.15K
HF Energy	-729.285659
Nuclear repulsion energy	1293.968572

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3112	8.50
2	A	3244	3103	7.04
3	A	3233	3093	15.16
4	A	3211	3072	4.06
5	A	3067	2934	5.99
6	A	1660	1588	0.06
7	A	1636	1565	3.24
8	A	1554	1487	16.11
9	A	1507	1442	15.02
10	A	1388	1328	3.25
11	A	1333	1276	0.04
12	A	1244	1190	1.31
13	A	1232	1178	0.11
14	A	1212	1160	0.05
15	A	1126	1078	9.33
16	A	1072	1025	4.57
17	A	1049	1004	0.01
18	A	1044	999	0.05
19	A	1020	976	0.11
20	A	970	928	1.26
21	A	890	852	1.21
22	A	885	846	0.04
23	A	851	814	6.84
24	A	768	735	20.59
25	A	739	707	52.65
26	A	683	654	11.94
27	A	650	622	1.15
28	A	482	461	4.33
29	A	426	408	0.10
30	A	274	262	0.10
31	A	222	213	0.65
32	A	78	74	0.44
33	A	33	32	0.01
34	E	3252	3111	13.28
34	E	3251	3110	15.08
35	E	3243	3103	13.69
35	E	3243	3102	11.08
36	E	3233	3093	12.71
36	E	3232	3092	11.47
37	E	3223	3083	0.48
37	E	3221	3082	0.93
38	E	3221	3081	0.42
38	E	3214	3075	3.34
39	E	3213	3074	3.33
39	E	1655	1583	10.40
40	E	1654	1583	10.47
40	E	1642	1571	0.39
41	E	1642	1571	0.55
41	E	1554	1486	25.19
42	E	1554	1486	25.76
42	E	1515	1449	7.63
43	E	1514	1448	7.60
43	E	1403	1342	0.20
44	E	1402	1342	0.22
44	E	1354	1296	1.03
45	E	1354	1295	0.99
45	E	1292	1236	1.56
46	E	1291	1235	1.51
46	E	1245	1191	2.36
47	E	1244	1190	2.24
47	E	1233	1180	0.34
48	E	1233	1179	0.27
48	E	1231	1177	0.42
49	E	1230	1177	0.37
49	E	1122	1074	0.84
50	E	1122	1074	0.83
50	E	1071	1025	8.03
51	E	1071	1024	8.09
51	E	1049	1003	0.02
52	E	1048	1003	0.02
52	E	1047	1002	0.28
53	E	1047	1002	0.28
53	E	1023	979	0.04
54	E	1022	978	0.04
54	E	966	924	2.62
55	E	965	924	2.38
55	E	890	851	1.20
56	E	889	851	0.04
56	E	883	844	0.05
57	E	794	760	20.20
57	E	794	760	19.88
58	E	741	709	55.79
58	E	740	708	53.62
59	E	656	627	3.36
59	E	655	627	3.33
60	E	636	609	12.99
60	E	635	608	13.14
61	E	513	490	5.85
61	E	512	490	5.92
62	E	421	403	0.28
62	E	420	402	0.25
63	E	305	292	0.69
63	E	304	291	0.71
64	E	232	222	0.61
64	E	231	221	0.58
65	E	63	60	0.21
65	E	60	57	0.20
66	E	18	17	0.04
66	E	18i	18i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 64874.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 62065.2 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 B1B95/3-21G

A	B	C
0.01333	0.01333	0.00771

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
H2	0.000	0.000	1.942
C3	0.000	1.451	0.384
C4	1.257	-0.726	0.384
C5	-1.257	-0.726	0.384
C6	0.771	1.886	-0.691
C7	1.248	-1.611	-0.691
C8	-2.019	-0.275	-0.691
C9	-0.839	2.362	1.030
C10	2.465	-0.454	1.030
C11	-1.626	-1.908	1.030
C12	0.706	3.213	-1.111
C13	2.429	-2.218	-1.111
C14	-3.136	-0.995	-1.111
C15	-0.901	3.686	0.615
C16	3.642	-1.062	0.615
C17	-2.741	-2.623	0.615
C18	-0.126	4.115	-0.460
C19	3.627	-1.948	-0.460
C20	-3.501	-2.167	-0.460
H21	1.425	1.183	-1.188
H22	0.311	-1.826	-1.188
H23	-1.737	0.643	-1.188
H24	-1.451	2.023	1.858
H25	2.477	0.245	1.858
H26	-1.026	-2.268	1.858
H27	1.311	3.540	-1.947
H28	2.410	-2.905	-1.947
H29	-3.721	-0.634	-1.947
H30	-1.552	4.382	1.127
H31	4.571	-0.847	1.127
H32	-3.019	-3.535	1.127
H33	-0.172	5.146	-0.785
H34	4.543	-2.424	-0.785
H35	-4.371	-2.722	-0.785

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		1.0976	1.5227	1.5227	1.5227	2.5515	2.5515	2.5515	2.5133	2.5133	2.5133	3.8271	3.8271	3.8271	3.8012	3.8012	3.8012	4.3190	4.3190	4.3190	2.7496	2.7496	2.7496	2.6875	2.6875	2.6875	4.6948	4.6948	4.6948	4.6573	4.6573	4.6573	5.4008	5.4008	5.4008
H2	1.0976		2.1293	2.1293	2.1293	3.3295	3.3295	3.3295	2.6674	2.6674	2.6674	4.4884	4.4884	4.4884	4.0197	4.0197	4.0197	4.7669	4.7669	4.7669	3.6369	3.6369	3.6369	2.4908	2.4908	2.4908	5.4199	5.4199	5.4199	4.7196	4.7196	4.7196	5.8267	5.8267	5.8267
C3	1.5227	2.1293		2.5139	2.5139	1.3926	3.4772	2.8660	1.3964	3.1819	3.7873	2.4163	4.6479	4.2487	2.4201	4.4316	4.9164	2.7973	5.0424	5.1050	2.1389	3.6479	2.4781	2.1452	3.1245	4.1300	3.3933	5.4975	4.8612	3.3983	5.1699	5.8762	3.8792	6.0847	6.1553
C4	1.5227	2.1293	2.5139		2.5139	2.8660	1.3926	3.4772	3.7873	1.3964	3.1819	4.2487	2.4163	4.6479	4.9164	2.4201	4.4316	5.1050	2.7973	5.0424	2.4781	2.1389	3.6479	4.1300	2.1452	3.1245	4.8612	3.3933	5.4975	5.8762	3.3983	5.1699	6.1553	3.8792	6.0847
C5	1.5227	2.1293	2.5139	2.5139		3.4772	2.8660	1.3926	3.1819	3.7873	1.3964	4.6479	4.2487	2.4163	4.4316	4.9164	2.4201	5.0424	5.1050	2.7973	3.6479	2.4781	2.1389	3.1245	4.1300	2.1452	5.4975	4.8612	3.3933	5.1699	5.8762	3.3983	6.0847	6.1553	3.8792
C6	2.5515	3.3295	1.3926	2.8660	3.4772		3.5294	3.5294	2.4042	3.3626	4.8062	1.3932	4.4465	4.8722	2.7820	4.3177	5.8631	2.4140	4.7866	5.8932	1.0817	3.7730	2.8428	3.3838	3.4782	5.1943	2.1456	5.2173	5.3018	3.8640	5.0213	6.8600	3.3949	5.7283	6.9052
C7	2.5515	3.3295	3.4772	1.3926	2.8660	3.5294		3.5294	4.8062	2.4042	3.3626	4.8722	1.3932	4.4465	5.8631	2.7820	4.3177	5.8932	2.4140	4.7866	2.8428	1.0817	3.7730	5.1943	3.3838	3.4782	5.3018	2.1456	5.2173	6.8599	3.8640	5.0213	6.9052	3.3949	5.7283
C8	2.5515	3.3295	2.8660	3.4772	1.3926	3.5294	3.5294		3.3626	4.8062	2.4042	4.4465	4.8722	1.3932	4.3177	5.8631	2.7820	4.7866	5.8932	2.4140	3.7730	2.8428	1.0817	3.4782	5.1943	3.3838	5.2173	5.3018	2.1456	5.0213	6.8599	3.8640	5.7283	6.9052	3.3949
C9	2.5133	2.6674	1.3964	3.7873	3.1819	2.4042	4.8062	3.3626		4.3414	4.3414	2.7745	6.0202	4.5961	1.3887	5.6553	5.3518	2.4089	6.3831	5.4603	3.3818	4.8761	2.9458	1.0835	4.0205	4.7068	3.8566	6.8674	5.1132	2.1444	6.2909	6.2876	3.3900	7.4273	6.4506
C10	2.5133	2.6674	3.1819	1.3964	3.7873	3.3626	2.4042	4.8062	4.3414		4.3414	4.5961	2.7745	6.0202	5.3518	1.3887	5.6553	5.4603	2.4089	6.3831	2.9458	3.3818	4.8761	4.7068	1.0835	4.0205	5.1132	3.8566	6.8674	6.2876	2.1444	6.2909	6.4506	3.3900	7.4273
C11	2.5133	2.6674	3.7873	3.1819	1.3964	4.8062	3.3626	2.4042	4.3414	4.3414		6.0202	4.5961	2.7745	5.6553	5.3518	1.3887	6.3831	5.4603	2.4089	4.8761	2.9458	3.3818	4.0205	4.7068	1.0835	6.8674	5.1132	3.8566	6.2909	6.2876	2.1444	7.4273	6.4506	3.3900
C12	3.8271	4.4884	2.4163	4.2487	4.6479	1.3932	4.8722	4.4465	2.7745	4.5961	6.0202		5.6976	5.6976	2.4057	5.4659	6.9946	1.3899	5.9657	6.8605	2.1551	5.0544	3.5465	3.8580	4.5560	6.4695	1.0821	6.4054	5.9245	3.3878	6.0356	8.0263	2.1484	6.8264	7.8169
C13	3.8271	4.4884	4.6479	2.4163	4.2487	4.4465	1.3932	4.8722	6.0202	2.7745	4.5961	5.6976		5.6976	6.9946	2.4057	5.4659	6.8605	1.3899	5.9657	3.5465	2.1551	5.0544	6.4695	3.8580	4.5560	5.9245	1.0821	6.4054	8.0263	3.3878	6.0356	7.8169	2.1484	6.8264
C14	3.8271	4.4884	4.2487	4.6479	2.4163	4.8722	4.4465	1.3932	4.5961	6.0202	2.7745	5.6976	5.6976		5.4659	6.9946	2.4057	5.9657	6.8605	1.3899	5.0544	3.5465	2.1551	4.5560	6.4695	3.8580	6.4054	5.9245	1.0821	6.0356	8.0263	3.3878	6.8264	7.8169	2.1484
C15	3.8012	4.0197	2.4201	4.9164	4.4316	2.7820	5.8631	4.3177	1.3887	5.3518	5.6553	2.4057	6.9946	5.4659		6.5717	6.5717	1.3930	7.3076	6.4935	3.8636	5.9239	3.6337	2.1474	4.9795	6.0831	3.3880	7.8080	5.7598	1.0821	7.1241	7.5421	2.1505	8.3022	7.4197
C16	3.8012	4.0197	4.4316	2.4201	4.9164	4.3177	2.7820	5.8631	5.6553	1.3887	5.3518	5.4659	2.4057	6.9946	6.5717		6.5717	6.4935	1.3930	7.3076	3.6337	3.8636	5.9239	6.0831	2.1474	4.9795	5.7598	3.3880	7.8080	7.5421	1.0821	7.1241	7.4197	2.1505	8.3022
C17	3.8012	4.0197	4.9164	4.4316	2.4201	5.8631	4.3177	2.7820	5.3518	5.6553	1.3887	6.9946	5.4659	2.4057	6.5717	6.5717		7.3076	6.4935	1.3930	5.9239	3.6337	3.8636	4.9795	6.0831	2.1474	7.8080	5.7598	3.3880	7.1241	7.5421	1.0821	8.3022	7.4197	2.1505
C18	4.3190	4.7669	2.7973	5.1050	5.0424	2.4140	5.8932	4.7866	2.4089	5.4603	6.3831	1.3899	6.8605	5.9657	1.3930	6.4935	7.3076		7.1311	7.1311	3.3967	6.0012	3.8959	3.3918	5.2085	6.8502	2.1468	7.6111	6.1392	2.1500	7.0149	8.3314	1.0819	8.0418	8.0539
C19	4.3190	4.7669	5.0424	2.7973	5.1050	4.7866	2.4140	5.8932	6.3831	2.4089	5.4603	5.9657	1.3899	6.8605	7.3076	1.3930	6.4935	7.1311		7.1311	3.8959	3.3967	6.0012	6.8502	3.3918	5.2085	6.1392	2.1468	7.6111	8.3314	2.1500	7.0149	8.0539	1.0819	8.0418
C20	4.3190	4.7669	5.1050	5.0424	2.7973	5.8932	4.7866	2.4140	5.4603	6.3831	2.4089	6.8605	5.9657	1.3899	6.4935	7.3076	1.3930	7.1311	7.1311		6.0012	3.8959	3.3967	5.2085	6.8502	3.3918	7.6111	6.1392	2.1468	7.0149	8.3314	2.1500	8.0418	8.0539	1.0819
H21	2.7496	3.6369	2.1389	2.4781	3.6479	1.0817	2.8428	3.7730	3.3818	2.9458	4.8761	2.1551	3.5465	5.0544	3.8636	3.6337	5.9239	3.3967	3.8959	6.0012		3.2077	3.2077	4.2722	3.3554	5.2143	2.4790	4.2726	5.5100	4.9456	4.4015	6.8822	4.2922	4.7842	7.0001
H22	2.7496	3.6369	3.6479	2.1389	2.4781	3.7730	1.0817	2.8428	4.8761	3.3818	2.9458	5.0544	2.1551	3.5465	5.9239	3.8636	3.6337	6.0012	3.3967	3.8959	3.2077		3.2077	5.2143	4.2722	3.3554	5.5100	2.4790	4.2726	6.8822	4.9456	4.4015	7.0001	4.2922	4.7842
H23	2.7496	3.6369	2.4781	3.6479	2.1389	2.8428	3.7730	1.0817	2.9458	4.8761	3.3818	3.5465	5.0544	2.1551	3.6337	5.9239	3.8636	3.8959	6.0012	3.3967	3.2077	3.2077		3.3554	5.2143	4.2722	4.2726	5.5100	2.4790	4.4015	6.8822	4.9456	4.7842	7.0001	4.2922
H24	2.6875	2.4908	2.1452	4.1300	3.1245	3.3838	5.1943	3.4782	1.0835	4.7068	4.0205	3.8580	6.4695	4.5560	2.1474	6.0831	4.9795	3.3918	6.8502	5.2085	4.2722	5.2143	3.3554		4.3116	4.3116	4.9401	7.3257	5.1661	2.4718	6.7105	5.8207	4.2866	7.9171	6.1661
H25	2.6875	2.4908	3.1245	2.1452	4.1300	3.4782	3.3838	5.1943	4.0205	1.0835	4.7068	4.5560	3.8580	6.4695	4.9795	2.1474	6.0831	5.2085	3.3918	6.8502	3.3554	4.2722	5.2143	4.3116		4.3116	5.1661	4.9401	7.3257	5.8207	2.4718	6.7105	6.1661	4.2866	7.9171
H26	2.6875	2.4908	4.1300	3.1245	2.1452	5.1943	3.4782	3.3838	4.7068	4.0205	1.0835	6.4695	4.5560	3.8580	6.0831	4.9795	2.1474	6.8502	5.2085	3.3918	5.2143	3.3554	4.2722	4.3116	4.3116		7.3257	5.1661	4.9401	6.7105	5.8207	2.4718	7.9171	6.1661	4.2866
H27	4.6948	5.4199	3.3933	4.8612	5.4975	2.1456	5.3018	5.2173	3.8566	5.1132	6.8674	1.0821	5.9245	6.4054	3.3880	5.7598	7.8080	2.1468	6.1392	7.6111	2.4790	5.5100	4.2726	4.9401	5.1661	7.3257		6.5377	6.5377	4.2845	6.2706	8.8459	2.4760	6.8819	8.5346
H28	4.6948	5.4199	5.4975	3.3933	4.8612	5.2173	2.1456	5.3018	6.8674	3.8566	5.1132	6.4054	1.0821	5.9245	7.8080	3.3880	5.7598	7.6111	2.1468	6.1392	4.2726	2.4790	5.5100	7.3257	4.9401	5.1661	6.5377		6.5377	8.8459	4.2845	6.2706	8.5346	2.4760	6.8819
H29	4.6948	5.4199	4.8612	5.4975	3.3933	5.3018	5.2173	2.1456	5.1132	6.8674	3.8566	5.9245	6.4054	1.0821	5.7598	7.8080	3.3880	6.1392	7.6111	2.1468	5.5100	4.2726	2.4790	5.1661	7.3257	4.9401	6.5377	6.5377		6.2706	8.8459	4.2845	6.8819	8.5346	2.4760
H30	4.6573	4.7196	3.3983	5.8762	5.1699	3.8640	6.8599	5.0213	2.1444	6.2876	6.2909	3.3878	8.0263	6.0356	1.0821	7.5421	7.1241	2.1500	8.3314	7.0149	4.9456	6.8822	4.4015	2.4718	5.8207	6.7105	4.2845	8.8459	6.2706		8.0518	8.0518	2.4789	9.3341	7.8783
H31	4.6573	4.7196	5.1699	3.3983	5.8762	5.0213	3.8640	6.8599	6.2909	2.1444	6.2876	6.0356	3.3878	8.0263	7.1241	1.0821	7.5421	7.0149	2.1500	8.3314	4.4015	4.9456	6.8822	6.7105	2.4718	5.8207	6.2706	4.2845	8.8459	8.0518		8.0518	7.8783	2.4789	9.3341
H32	4.6573	4.7196	5.8762	5.1699	3.3983	6.8600	5.0213	3.8640	6.2876	6.2909	2.1444	8.0263	6.0356	3.3878	7.5421	7.1241	1.0821	8.3314	7.0149	2.1500	6.8822	4.4015	4.9456	5.8207	6.7105	2.4718	8.8459	6.2706	4.2845	8.0518	8.0518		9.3341	7.8783	2.4789
H33	5.4008	5.8267	3.8792	6.1553	6.0847	3.3949	6.9052	5.7283	3.3900	6.4506	7.4273	2.1484	7.8169	6.8264	2.1505	7.4197	8.3022	1.0819	8.0539	8.0418	4.2922	7.0001	4.7842	4.2866	6.1661	7.9171	2.4760	8.5346	6.8819	2.4789	7.8783	9.3341		8.9184	8.9184
H34	5.4008	5.8267	6.0847	3.8792	6.1553	5.7283	3.3949	6.9052	7.4273	3.3900	6.4506	6.8264	2.1484	7.8169	8.3022	2.1505	7.4197	8.0418	1.0819	8.0539	4.7842	4.2922	7.0001	7.9171	4.2866	6.1661	6.8819	2.4760	8.5346	9.3341	2.4789	7.8783	8.9184		8.9184
H35	5.4008	5.8267	6.1553	6.0847	3.8792	6.9052	5.7283	3.3949	6.4506	7.4273	3.3900	7.8169	6.8264	2.1484	7.4197	8.3022	2.1505	8.0539	8.0418	1.0819	7.0001	4.7842	4.2922	6.1661	7.9171	4.2866	8.5346	6.8819	2.4760	7.8783	9.3341	2.4789	8.9184	8.9184

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.073	C1	C3	C9	118.794
C1	C4	C7	122.073	C1	C4	C10	118.794
C1	C5	C8	122.073	C1	C5	C11	118.794
H2	C1	C3	107.600	H2	C1	C4	107.600
H2	C1	C5	107.600	C3	C1	C4	111.276
C3	C1	C5	111.276	C3	C6	C12	120.302
C3	C6	H21	119.107	C3	C9	C15	120.671
C3	C9	H24	119.234	C4	C1	C5	111.276
C4	C7	C13	120.302	C4	C7	H22	119.107
C4	C10	C16	120.671	C4	C10	H25	119.234
C5	C8	C14	120.302	C5	C8	H23	119.107
C5	C11	C17	120.671	C5	C11	H26	119.234
C6	C3	C9	119.087	C6	C12	C18	120.310
C6	C12	H27	119.652	C7	C4	C10	119.087
C7	C13	C19	120.310	C7	C13	H28	119.652
C8	C5	C11	119.087	C8	C14	C20	120.310
C8	C14	H29	119.652	C9	C15	C18	119.989
C9	C15	H30	119.922	C10	C16	C19	119.989
C10	C16	H31	119.922	C11	C17	C20	119.989
C11	C17	H32	119.922	C12	C5	H21	26.808
C12	C18	C15	119.640	C12	C18	H33	120.210
C13	C7	H22	120.589	C13	C19	C16	119.640
C13	C19	H34	120.210	C14	C8	H23	120.589
C14	C20	C17	119.640	C14	C20	H35	120.210
C15	C9	H24	120.093	C15	C18	H33	120.151
C16	C10	H25	120.093	C16	C19	H34	120.151
C17	C11	H26	120.093	C17	C20	H35	120.151
C18	C12	H27	120.038	C18	C15	H30	120.089
C19	C13	H28	120.038	C19	C16	H31	120.089
C20	C14	H29	120.038	C20	C17	H32	120.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	H	0.241
3	C	0.018
4	C	0.017
5	C	0.017
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	C	-0.192
10	C	-0.192
11	C	-0.192
12	C	-0.215
13	C	-0.215
14	C	-0.215
15	C	-0.215
16	C	-0.215
17	C	-0.215
18	C	-0.215
19	C	-0.215
20	C	-0.215
21	H	0.238
22	H	0.237
23	H	0.237
24	H	0.214
25	H	0.214
26	H	0.214
27	H	0.214
28	H	0.214
29	H	0.214
30	H	0.214
31	H	0.214
32	H	0.214
33	H	0.213
34	H	0.213
35	H	0.213

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	-0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.224	0.000	-0.000
y	0.000	-104.226	0.000
z	-0.000	0.000	-105.912

Traceless
	x	y	z
x	0.844	0.000	-0.000
y	0.000	0.842	0.000
z	-0.000	0.000	-1.687

Polar
3z²-r²	-3.374
x²-y²	0.001
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	27.856	-0.005	-0.000
y	-0.005	27.856	-0.001
z	-0.000	-0.001	19.791

<r²> (average value of r²) Å²

<r²>	1369.061
(<r²>)^1/2	37.001

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)