CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-733.615574
Energy at 298.15K
HF Energy	-733.615574
Nuclear repulsion energy	1286.706903

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3076	4.22
2	A	3191	3069	18.59
3	A	3182	3060	26.55
4	A	3172	3050	0.01
5	A	3163	3042	4.44
6	A	3027	2911	7.48
7	A	1661	1598	0.01
8	A	1636	1573	3.17
9	A	1532	1473	1.02
10	A	1483	1426	11.57
11	A	1361	1309	0.86
12	A	1335	1284	1.12
13	A	1204	1158	0.54
14	A	1190	1144	0.01
15	A	1179	1133	0.01
16	A	1110	1067	13.34
17	A	1057	1017	0.19
18	A	1021	982	0.07
19	A	1011	972	0.04
20	A	993	955	0.03
21	A	945	909	1.15
22	A	866	832	0.01
23	A	835	803	3.05
24	A	749	720	22.26
25	A	721	693	31.03
26	A	674	648	4.57
27	A	631	606	0.69
28	A	478	459	3.15
29	A	417	401	0.02
30	A	270	260	0.09
31	A	213	205	0.41
32	A	92	88	0.20
33	A	44	42	0.00
34	E	3199	3076	22.98
34	E	3199	3076	22.98
35	E	3191	3068	17.26
35	E	3191	3068	17.26
36	E	3182	3060	7.41
36	E	3182	3060	7.41
37	E	3172	3050	0.09
37	E	3172	3050	0.09
38	E	3163	3041	5.20
38	E	3163	3041	5.20
39	E	1655	1592	12.84
39	E	1655	1592	12.84
40	E	1640	1577	0.46
40	E	1640	1577	0.47
41	E	1531	1472	24.55
41	E	1531	1472	24.55
42	E	1489	1432	4.54
42	E	1489	1432	4.54
43	E	1367	1314	0.96
43	E	1367	1314	0.96
44	E	1361	1309	0.56
44	E	1361	1309	0.56
45	E	1279	1230	1.88
45	E	1279	1230	1.88
46	E	1213	1167	0.91
46	E	1213	1167	0.91
47	E	1202	1155	1.33
47	E	1202	1155	1.33
48	E	1179	1134	0.03
48	E	1179	1134	0.03
49	E	1106	1063	0.61
49	E	1106	1063	0.61
50	E	1059	1019	9.34
50	E	1059	1019	9.34
51	E	1022	982	1.30
51	E	1022	982	1.30
52	E	1010	971	0.04
52	E	1010	971	0.04
53	E	992	954	0.07
53	E	992	954	0.07
54	E	944	908	1.74
54	E	944	908	1.75
55	E	882	848	0.90
55	E	882	848	0.90
56	E	863	830	0.05
56	E	863	830	0.05
57	E	776	746	18.98
57	E	776	746	18.98
58	E	720	692	42.52
58	E	720	692	42.52
59	E	635	610	3.36
59	E	635	610	3.36
60	E	618	594	14.32
60	E	618	594	14.31
61	E	505	486	4.06
61	E	505	486	4.06
62	E	414	398	0.21
62	E	414	398	0.21
63	E	299	288	0.58
63	E	299	288	0.58
64	E	232	223	0.60
64	E	232	223	0.60
65	E	64	62	0.12
65	E	64	62	0.12
66	E	31	30	0.04
66	E	31	30	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63810.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 61359.7 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 B3PW91/cc-pVTZ

A	B	C
0.01301	0.01301	0.00760

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.000	0.000	1.824
C3	0.000	1.465	0.317
C4	1.269	-0.733	0.317
C5	-1.269	-0.733	0.317
C6	0.688	1.936	-0.797
C7	1.333	-1.564	-0.797
C8	-2.021	-0.372	-0.797
C9	-0.736	2.376	1.075
C10	2.426	-0.550	1.075
C11	-1.689	-1.826	1.075
C12	0.635	3.280	-1.149
C13	2.523	-2.190	-1.149
C14	-3.158	-1.090	-1.149
C15	-0.789	3.717	0.729
C16	3.613	-1.175	0.729
C17	-2.824	-2.542	0.729
C18	-0.103	4.175	-0.388
C19	3.667	-1.999	-0.388
C20	-3.564	-2.176	-0.388
H21	1.280	1.251	-1.391
H22	0.444	-1.734	-1.391
H23	-1.723	0.483	-1.391
H24	-1.278	2.025	1.947
H25	2.393	0.094	1.947
H26	-1.115	-2.119	1.947
H27	1.179	3.627	-2.019
H28	2.552	-2.835	-2.019
H29	-3.731	-0.792	-2.019
H30	-1.364	4.407	1.335
H31	4.498	-1.022	1.335
H32	-3.135	-3.385	1.335
H33	-0.139	5.223	-0.660
H34	4.593	-2.491	-0.660
H35	-4.454	-2.732	-0.660

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		1.0950	1.5219	1.5219	1.5219	2.5595	2.5595	2.5595	2.5112	2.5112	2.5112	3.8324	3.8324	3.8324	3.7997	3.7997	3.7997	4.3230	4.3230	4.3230	2.7744	2.7744	2.7744	2.6867	2.6867	2.6867	4.7007	4.7007	4.7007	4.6529	4.6529	4.6529	5.4061	5.4061	5.4061
H2	1.0950		2.1017	2.1017	2.1017	3.3304	3.3304	3.3304	2.5975	2.5975	2.5975	4.4718	4.4718	4.4718	3.9541	3.9541	3.9541	4.7258	4.7258	4.7258	3.6795	3.6795	3.6795	2.3979	2.3979	2.3979	5.4141	5.4141	5.4141	4.6389	4.6389	4.6389	5.7849	5.7849	5.7849
C3	1.5219	2.1017		2.5376	2.5376	1.3916	3.4920	2.9499	1.3950	3.2434	3.7758	2.4177	4.6771	4.3188	2.4214	4.4942	4.9196	2.8020	5.0932	5.1442	2.1451	3.6535	2.6177	2.1456	3.2034	4.0924	3.3943	5.5188	4.9469	3.3989	5.2403	5.8637	3.8852	6.1399	6.1971
C4	1.5219	2.1017	2.5376		2.5376	2.9499	1.3916	3.4920	3.7758	1.3950	3.2434	4.3188	2.4177	4.6771	4.9196	2.4214	4.4942	5.1442	2.8020	5.0932	2.6177	2.1451	3.6535	4.0924	2.1456	3.2034	4.9469	3.3943	5.5188	5.8637	3.3989	5.2404	6.1971	3.8852	6.1399
C5	1.5219	2.1017	2.5376	2.5376		3.4920	2.9499	1.3916	3.2434	3.7758	1.3950	4.6771	4.3188	2.4177	4.4942	4.9196	2.4214	5.0932	5.1442	2.8020	3.6535	2.6177	2.1451	3.2034	4.0924	2.1456	5.5188	4.9469	3.3943	5.2403	5.8637	3.3989	6.1399	6.1971	3.8852
C6	2.5595	3.3304	1.3916	2.9499	3.4920		3.5595	3.5595	2.3928	3.5647	4.8279	1.3900	4.5300	4.9071	2.7716	4.5355	5.8926	2.4091	4.9524	5.9301	1.0830	3.7263	2.8778	3.3766	3.7187	5.2181	2.1431	5.2662	5.3356	3.8551	5.2746	6.8902	3.3918	5.9050	6.9463
C7	2.5595	3.3304	3.4920	1.3916	2.9499	3.5595		3.5595	4.8279	2.3928	3.5647	4.9071	1.3900	4.5300	5.8926	2.7716	4.5355	5.9301	2.4091	4.9524	2.8778	1.0830	3.7263	5.2181	3.3766	3.7187	5.3356	2.1431	5.2662	6.8902	3.8551	5.2746	6.9463	3.3918	5.9050
C8	2.5595	3.3304	2.9499	3.4920	1.3916	3.5595	3.5595		3.5647	4.8279	2.3928	4.5300	4.9071	1.3900	4.5355	5.8926	2.7716	4.9524	5.9301	2.4091	3.7263	2.8778	1.0830	3.7187	5.2181	3.3766	5.2662	5.3356	2.1431	5.2746	6.8902	3.8551	5.9050	6.9463	3.3918
C9	2.5112	2.5975	1.3950	3.7758	3.2434	2.3928	4.8279	3.5647		4.3081	4.3081	2.7643	6.0345	4.7773	1.3858	5.6257	5.3536	2.4039	6.3768	5.5553	3.3780	4.9359	3.2618	1.0847	3.9696	4.5946	3.8478	6.8945	5.3457	2.1418	6.2464	6.2452	3.3870	7.4225	6.5511
C10	2.5112	2.5975	3.2434	1.3950	3.7758	3.5647	2.3928	4.8279	4.3081		4.3081	4.7773	2.7643	6.0345	5.3536	1.3858	5.6257	5.5553	2.4039	6.3768	3.2618	3.3780	4.9359	4.5946	1.0847	3.9696	5.3457	3.8478	6.8945	6.2452	2.1418	6.2464	6.5511	3.3870	7.4225
C11	2.5112	2.5975	3.7758	3.2434	1.3950	4.8279	3.5647	2.3928	4.3081	4.3081		6.0345	4.7773	2.7643	5.6257	5.3536	1.3858	6.3768	5.5553	2.4039	4.9359	3.2618	3.3780	3.9696	4.5946	1.0847	6.8945	5.3457	3.8478	6.2464	6.2452	2.1418	7.4225	6.5511	3.3870
C12	3.8324	4.4718	2.4177	4.3188	4.6771	1.3900	4.9071	4.5300	2.7643	4.7773	6.0345		5.7872	5.7872	2.3969	5.6788	7.0279	1.3867	6.1350	6.9275	2.1430	5.0238	3.6671	3.8490	4.7771	6.4652	1.0835	6.4675	6.0339	3.3816	6.2936	8.0500	2.1476	7.0151	7.8919
C13	3.8324	4.4718	4.6771	2.4177	4.3188	4.5300	1.3900	4.9071	6.0345	2.7643	4.7773	5.7872		5.7872	7.0279	2.3969	5.6788	6.9275	1.3867	6.1350	3.6671	2.1430	5.0238	6.4652	3.8490	4.7771	6.0339	1.0835	6.4675	8.0500	3.3816	6.2936	7.8919	2.1476	7.0151
C14	3.8324	4.4718	4.3188	4.6771	2.4177	4.9071	4.5300	1.3900	4.7773	6.0345	2.7643	5.7872	5.7872		5.6788	7.0279	2.3969	6.1350	6.9275	1.3867	5.0238	3.6671	2.1430	4.7771	6.4652	3.8490	6.4675	6.0339	1.0835	6.2936	8.0500	3.3816	7.0151	7.8919	2.1476
C15	3.7997	3.9541	2.4214	4.9196	4.4942	2.7716	5.8926	4.5355	1.3858	5.3536	5.6257	2.3969	7.0279	5.6788		6.5813	6.5813	1.3892	7.3329	6.6094	3.8546	5.9774	3.9787	2.1406	4.9728	5.9708	3.3816	7.8512	6.0451	1.0835	7.1263	7.5034	2.1495	8.3326	7.5463
C16	3.7997	3.9541	4.4942	2.4214	4.9196	4.5355	2.7716	5.8926	5.6257	1.3858	5.3536	5.6788	2.3969	7.0279	6.5813		6.5813	6.6094	1.3892	7.3329	3.9787	3.8546	5.9774	5.9708	2.1407	4.9728	6.0451	3.3816	7.8512	7.5034	1.0835	7.1263	7.5463	2.1495	8.3326
C17	3.7997	3.9541	4.9196	4.4942	2.4214	5.8926	4.5355	2.7716	5.3536	5.6257	1.3858	7.0279	5.6788	2.3969	6.5813	6.5813		7.3329	6.6094	1.3892	5.9774	3.9787	3.8546	4.9728	5.9708	2.1407	7.8512	6.0451	3.3816	7.1263	7.5034	1.0835	8.3326	7.5463	2.1495
C18	4.3230	4.7258	2.8020	5.1442	5.0932	2.4091	5.9301	4.9524	2.4039	5.5553	6.3768	1.3867	6.9275	6.1350	1.3892	6.6094	7.3329		7.2335	7.2335	3.3863	6.0184	4.1552	3.3844	5.3228	6.7894	2.1453	7.6711	6.3639	2.1483	7.1522	8.3254	1.0832	8.1583	8.1677
C19	4.3230	4.7258	5.0932	2.8020	5.1442	4.9524	2.4091	5.9301	6.3768	2.4039	5.5553	6.1350	1.3867	6.9275	7.3329	1.3892	6.6094	7.2335		7.2335	4.1552	3.3863	6.0184	6.7894	3.3844	5.3228	6.3639	2.1453	7.6711	8.3254	2.1483	7.1522	8.1677	1.0832	8.1583
C20	4.3230	4.7258	5.1442	5.0932	2.8020	5.9301	4.9524	2.4091	5.5553	6.3768	2.4039	6.9275	6.1350	1.3867	6.6094	7.3329	1.3892	7.2335	7.2335		6.0184	4.1552	3.3863	5.3228	6.7894	3.3844	7.6711	6.3639	2.1453	7.1522	8.3254	2.1483	8.1583	8.1677	1.0832
H21	2.7744	3.6795	2.1451	2.6177	3.6535	1.0830	2.8778	3.7263	3.3780	3.2618	4.9359	2.1430	3.6671	5.0238	3.8546	3.9787	5.9774	3.3863	4.1552	6.0184		3.1000	3.1000	4.2759	3.7039	5.3138	2.4598	4.3253	5.4479	4.9380	4.7920	6.9579	4.2807	5.0512	7.0195
H22	2.7744	3.6795	3.6535	2.1451	2.6177	3.7263	1.0830	2.8778	4.9359	3.3780	3.2618	5.0238	2.1430	3.6671	5.9774	3.8546	3.9787	6.0184	3.3863	4.1552	3.1000		3.1000	5.3138	4.2759	3.7039	5.4479	2.4598	4.3253	6.9579	4.9380	4.7920	7.0195	4.2807	5.0512
H23	2.7744	3.6795	2.6177	3.6535	2.1451	2.8778	3.7263	1.0830	3.2618	4.9359	3.3780	3.6671	5.0238	2.1430	3.9787	5.9774	3.8546	4.1552	6.0184	3.3863	3.1000	3.1000		3.7039	5.3138	4.2759	4.3253	5.4479	2.4598	4.7920	6.9579	4.9380	5.0512	7.0195	4.2807
H24	2.6867	2.3979	2.1456	4.0924	3.2034	3.3766	5.2181	3.7187	1.0847	4.5946	3.9696	3.8490	6.4652	4.7771	2.1406	5.9708	4.9728	3.3844	6.7894	5.3228	4.2759	5.3138	3.7039		4.1479	4.1479	4.9325	7.3494	5.4479	2.4604	6.5597	5.7521	4.2797	7.8521	6.2855
H25	2.6867	2.3979	3.2034	2.1456	4.0924	3.7187	3.3766	5.2181	3.9696	1.0847	4.5946	4.7771	3.8490	6.4652	4.9728	2.1407	5.9708	5.3228	3.3844	6.7894	3.7039	4.2759	5.3138	4.1479		4.1479	5.4479	4.9325	7.3494	5.7521	2.4604	6.5597	6.2855	4.2797	7.8521
H26	2.6867	2.3979	4.0924	3.2034	2.1456	5.2181	3.7187	3.3766	4.5946	3.9696	1.0847	6.4652	4.7771	3.8490	5.9708	4.9728	2.1407	6.7894	5.3228	3.3844	5.3138	3.7039	4.2759	4.1479	4.1479		7.3494	5.4480	4.9325	6.5597	5.7521	2.4604	7.8521	6.2855	4.2797
H27	4.7007	5.4141	3.3943	4.9469	5.5188	2.1431	5.3356	5.2662	3.8478	5.3457	6.8945	1.0835	6.0339	6.4675	3.3816	6.0451	7.8512	2.1453	6.3639	7.6711	2.4598	5.4479	4.3253	4.9325	5.4479	7.3494		6.6066	6.6066	4.2809	6.6248	8.8899	2.4761	7.1369	8.6034
H28	4.7007	5.4141	5.5188	3.3943	4.9469	5.2662	2.1431	5.3356	6.8945	3.8478	5.3457	6.4675	1.0835	6.0339	7.8512	3.3816	6.0451	7.6711	2.1453	6.3639	4.3253	2.4598	5.4479	7.3494	4.9325	5.4480	6.6066		6.6066	8.8899	4.2809	6.6248	8.6034	2.4761	7.1369
H29	4.7007	5.4141	4.9469	5.5188	3.3943	5.3356	5.2662	2.1431	5.3457	6.8945	3.8478	6.0339	6.4675	1.0835	6.0451	7.8512	3.3816	6.3639	7.6711	2.1453	5.4479	4.3253	2.4598	5.4479	7.3494	4.9325	6.6066	6.6066		6.6248	8.8899	4.2809	7.1369	8.6034	2.4761
H30	4.6529	4.6389	3.3989	5.8637	5.2403	3.8551	6.8902	5.2746	2.1418	6.2452	6.2464	3.3816	8.0500	6.2936	1.0835	7.5034	7.1263	2.1483	8.3254	7.1522	4.9380	6.9579	4.7920	2.4604	5.7521	6.5597	4.2809	8.8899	6.6248		7.9903	7.9903	2.4793	9.3298	8.0306
H31	4.6529	4.6389	5.2403	3.3989	5.8637	5.2746	3.8551	6.8902	6.2464	2.1418	6.2452	6.2936	3.3816	8.0500	7.1263	1.0835	7.5034	7.1522	2.1483	8.3254	4.7920	4.9380	6.9579	6.5597	2.4604	5.7521	6.6248	4.2809	8.8899	7.9903		7.9903	8.0306	2.4793	9.3298
H32	4.6529	4.6389	5.8637	5.2404	3.3989	6.8902	5.2746	3.8551	6.2452	6.2464	2.1418	8.0500	6.2936	3.3816	7.5034	7.1263	1.0835	8.3254	7.1522	2.1483	6.9579	4.7920	4.9380	5.7521	6.5597	2.4604	8.8899	6.6248	4.2809	7.9903	7.9903		9.3298	8.0306	2.4793
H33	5.4061	5.7849	3.8852	6.1971	6.1399	3.3918	6.9463	5.9050	3.3870	6.5511	7.4225	2.1476	7.8919	7.0151	2.1495	7.5463	8.3326	1.0832	8.1677	8.1583	4.2807	7.0195	5.0512	4.2797	6.2855	7.8521	2.4761	8.6034	7.1369	2.4793	8.0306	9.3298		9.0497	9.0497
H34	5.4061	5.7849	6.1399	3.8852	6.1971	5.9050	3.3918	6.9463	7.4225	3.3870	6.5511	7.0151	2.1476	7.8919	8.3326	2.1495	7.5463	8.1583	1.0832	8.1677	5.0512	4.2807	7.0195	7.8521	4.2797	6.2855	7.1369	2.4761	8.6034	9.3298	2.4793	8.0306	9.0497		9.0497
H35	5.4061	5.7849	6.1971	6.1399	3.8852	6.9463	5.9050	3.3918	6.5511	7.4225	3.3870	7.8919	7.0151	2.1476	7.5463	8.3326	2.1495	8.1677	8.1583	1.0832	7.0195	5.0512	4.2807	6.2855	7.8521	4.2797	8.6034	7.1369	2.4761	8.0306	9.3298	2.4793	9.0497	9.0497

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.869	C1	C3	C9	118.781
C1	C4	C7	122.869	C1	C4	C10	118.781
C1	C5	C8	122.869	C1	C5	C11	118.781
H2	C1	C3	105.699	H2	C1	C4	105.699
H2	C1	C5	105.699	C3	C1	C4	112.965
C3	C1	C5	112.965	C3	C6	C12	120.729
C3	C6	H21	119.667	C3	C9	C15	121.095
C3	C9	H24	119.297	C4	C1	C5	112.965
C4	C7	C13	120.729	C4	C7	H22	119.667
C4	C10	C16	121.095	C4	C10	H25	119.297
C5	C8	C14	120.729	C5	C8	H23	119.667
C5	C11	C17	121.095	C5	C11	H26	119.298
C6	C3	C9	118.344	C6	C12	C18	120.361
C6	C12	H27	119.573	C7	C4	C10	118.344
C7	C13	C19	120.361	C7	C13	H28	119.573
C8	C5	C11	118.344	C8	C14	C20	120.361
C8	C14	H29	119.573	C9	C15	C18	120.052
C9	C15	H30	119.812	C10	C16	C19	120.052
C10	C16	H31	119.812	C11	C17	C20	120.052
C11	C17	H32	119.812	C12	C5	H21	26.327
C12	C18	C15	119.418	C12	C18	H33	120.305
C13	C7	H22	119.601	C13	C19	C16	119.418
C13	C19	H34	120.305	C14	C8	H23	119.601
C14	C20	C17	119.418	C14	C20	H35	120.305
C15	C9	H24	119.607	C15	C18	H33	120.276
C16	C10	H25	119.607	C16	C19	H34	120.276
C17	C11	H26	119.607	C17	C20	H35	120.276
C18	C12	H27	120.065	C18	C15	H30	120.135
C19	C13	H28	120.065	C19	C16	H31	120.135
C20	C14	H29	120.065	C20	C17	H32	120.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	H	0.109
3	C	-0.007
4	C	-0.007
5	C	-0.007
6	C	-0.107
7	C	-0.107
8	C	-0.107
9	C	-0.117
10	C	-0.117
11	C	-0.117
12	C	-0.112
13	C	-0.112
14	C	-0.112
15	C	-0.106
16	C	-0.106
17	C	-0.106
18	C	-0.117
19	C	-0.117
20	C	-0.117
21	H	0.124
22	H	0.124
23	H	0.124
24	H	0.103
25	H	0.103
26	H	0.103
27	H	0.107
28	H	0.107
29	H	0.107
30	H	0.105
31	H	0.105
32	H	0.105
33	H	0.108
34	H	0.108
35	H	0.108

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	0.072	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.197	0.000	0.000
y	0.000	-106.197	0.000
z	0.000	0.000	-105.016

Traceless
	x	y	z
x	-0.590	0.000	0.000
y	0.000	-0.590	0.000
z	0.000	0.000	1.181

Polar
3z²-r²	2.361
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	33.117	0.000	0.000
y	0.000	33.118	-0.000
z	0.000	-0.000	25.513

<r²> (average value of r²) Å²

<r²>	1395.715
(<r²>)^1/2	37.359

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)