CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-732.749801
Energy at 298.15K
HF Energy	-732.749801
Nuclear repulsion energy	1274.555010

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3118	3.21
2	A	3127	3109	26.07
3	A	3119	3101	22.31
4	A	3109	3091	0.01
5	A	3100	3082	5.16
6	A	2952	2935	9.36
7	A	1616	1606	0.00
8	A	1590	1581	2.14
9	A	1476	1468	0.96
10	A	1430	1422	9.40
11	A	1362	1354	0.06
12	A	1283	1276	2.23
13	A	1162	1155	0.40
14	A	1155	1148	0.16
15	A	1136	1129	0.02
16	A	1074	1068	13.51
17	A	1028	1022	0.24
18	A	985	979	0.09
19	A	971	966	0.01
20	A	950	945	0.02
21	A	906	901	0.64
22	A	834	829	0.00
23	A	807	803	1.92
24	A	724	720	14.52
25	A	697	693	21.98
26	A	651	648	3.33
27	A	608	605	0.36
28	A	462	459	2.15
29	A	402	400	0.01
30	A	264	262	0.08
31	A	207	206	0.34
32	A	86	86	0.19
33	A	42	42	0.00
34	E	3136	3118	28.93
34	E	3136	3118	28.93
35	E	3127	3109	14.80
35	E	3127	3109	14.80
36	E	3119	3101	6.32
36	E	3119	3101	6.32
37	E	3109	3091	0.02
37	E	3109	3091	0.02
38	E	3100	3082	5.58
38	E	3100	3082	5.58
39	E	1610	1600	11.48
39	E	1610	1600	11.48
40	E	1594	1585	0.58
40	E	1594	1585	0.58
41	E	1476	1467	19.53
41	E	1476	1467	19.53
42	E	1435	1427	3.68
42	E	1435	1427	3.68
43	E	1372	1365	1.53
43	E	1372	1365	1.53
44	E	1298	1291	0.10
44	E	1298	1291	0.10
45	E	1234	1227	2.25
45	E	1234	1227	2.25
46	E	1177	1170	1.76
46	E	1177	1170	1.76
47	E	1157	1150	1.88
47	E	1157	1150	1.88
48	E	1136	1129	0.06
48	E	1136	1129	0.06
49	E	1071	1065	0.64
49	E	1071	1065	0.64
50	E	1029	1023	8.71
50	E	1029	1023	8.71
51	E	985	979	2.62
51	E	985	979	2.62
52	E	971	965	0.02
52	E	971	965	0.02
53	E	950	944	0.04
53	E	950	944	0.04
54	E	906	900	1.42
54	E	906	900	1.42
55	E	856	851	0.79
55	E	856	851	0.79
56	E	831	827	0.01
56	E	831	827	0.01
57	E	749	744	11.99
57	E	749	744	11.99
58	E	696	692	30.73
58	E	696	692	30.72
59	E	612	609	3.48
59	E	612	609	3.48
60	E	596	593	12.58
60	E	596	593	12.58
61	E	489	486	2.95
61	E	489	486	2.95
62	E	399	396	0.22
62	E	399	396	0.22
63	E	291	289	0.67
63	E	291	289	0.67
64	E	225	224	0.56
64	E	225	224	0.56
65	E	61	61	0.10
65	E	61	61	0.10
66	E	29	29	0.05
66	E	29	29	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62049.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 61689.6 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 PBEPBE/cc-pVDZ

A	B	C
0.01279	0.01279	0.00747

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.749
H2	0.000	0.000	1.861
C3	0.000	1.473	0.331
C4	1.276	-0.737	0.331
C5	-1.276	-0.737	0.331
C6	0.702	1.944	-0.795
C7	1.333	-1.580	-0.795
C8	-2.035	-0.364	-0.795
C9	-0.754	2.396	1.085
C10	2.453	-0.545	1.085
C11	-1.698	-1.852	1.085
C12	0.645	3.300	-1.160
C13	2.535	-2.209	-1.160
C14	-3.181	-1.091	-1.160
C15	-0.810	3.750	0.726
C16	3.652	-1.174	0.726
C17	-2.842	-2.576	0.726
C18	-0.110	4.208	-0.403
C19	3.699	-2.009	-0.403
C20	-3.589	-2.199	-0.403
H21	1.309	1.244	-1.388
H22	0.423	-1.756	-1.388
H23	-1.732	0.512	-1.388
H24	-1.310	2.043	1.968
H25	2.424	0.113	1.968
H26	-1.114	-2.156	1.968
H27	1.202	3.648	-2.043
H28	2.558	-2.865	-2.043
H29	-3.761	-0.783	-2.043
H30	-1.401	4.453	1.332
H31	4.556	-1.013	1.332
H32	-3.156	-3.439	1.332
H33	-0.149	5.270	-0.686
H34	4.638	-2.506	-0.686
H35	-4.489	-2.764	-0.686

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		1.1119	1.5318	1.5318	1.5318	2.5807	2.5807	2.5807	2.5347	2.5347	2.5347	3.8671	3.8671	3.8671	3.8363	3.8363	3.8363	4.3638	4.3638	4.3638	2.7979	2.7979	2.7979	2.7157	2.7157	2.7157	4.7490	4.7490	4.7490	4.7039	4.7039	4.7039	5.4637	5.4637	5.4637
H2	1.1119		2.1246	2.1246	2.1246	3.3661	3.3661	3.3661	2.6295	2.6295	2.6295	4.5208	4.5208	4.5208	4.0008	4.0008	4.0008	4.7793	4.7793	4.7793	3.7171	3.7171	3.7171	2.4293	2.4293	2.4293	5.4772	5.4772	5.4772	4.6977	4.6977	4.6977	5.8550	5.8550	5.8550
C3	1.5318	2.1246		2.5521	2.5521	1.4081	3.5171	2.9640	1.4107	3.2647	3.8090	2.4446	4.7128	4.3494	2.4481	4.5279	4.9634	2.8328	5.1327	5.1869	2.1723	3.6821	2.6225	2.1728	3.2261	4.1347	3.4365	5.5682	4.9868	3.4408	5.2866	5.9242	3.9328	6.1952	6.2562
C4	1.5318	2.1246	2.5521		2.5521	2.9640	1.4081	3.5171	3.8090	1.4107	3.2647	4.3494	2.4446	4.7128	4.9634	2.4481	4.5279	5.1869	2.8328	5.1327	2.6225	2.1723	3.6821	4.1347	2.1728	3.2261	4.9868	3.4365	5.5682	5.9242	3.4408	5.2866	6.2562	3.9328	6.1952
C5	1.5318	2.1246	2.5521	2.5521		3.5171	2.9640	1.4081	3.2647	3.8090	1.4107	4.7128	4.3494	2.4446	4.5279	4.9634	2.4481	5.1327	5.1869	2.8328	3.6821	2.6225	2.1723	3.2261	4.1347	2.1728	5.5682	4.9868	3.4365	5.2866	5.9242	3.4408	6.1952	6.2562	3.9328
C6	2.5807	3.3661	1.4081	2.9640	3.5171		3.5806	3.5806	2.4211	3.5772	4.8690	1.4052	4.5544	4.9421	2.8033	4.5538	5.9425	2.4361	4.9760	5.9777	1.0999	3.7574	2.8858	3.4197	3.7355	5.2676	2.1703	5.3042	5.3770	3.9035	5.3036	6.9564	3.4340	5.9420	7.0091
C7	2.5807	3.3661	3.5171	1.4081	2.9640	3.5806		3.5806	4.8690	2.4211	3.5772	4.9421	1.4052	4.5544	5.9425	2.8033	4.5538	5.9777	2.4361	4.9760	2.8858	1.0999	3.7574	5.2676	3.4197	3.7355	5.3770	2.1703	5.3042	6.9564	3.9035	5.3036	7.0091	3.4340	5.9420
C8	2.5807	3.3661	2.9640	3.5171	1.4081	3.5806	3.5806		3.5772	4.8690	2.4211	4.5544	4.9421	1.4052	4.5538	5.9425	2.8033	4.9760	5.9777	2.4361	3.7574	2.8858	1.0999	3.7355	5.2676	3.4197	5.3042	5.3770	2.1703	5.3036	6.9564	3.9035	5.9420	7.0091	3.4340
C9	2.5347	2.6295	1.4107	3.8090	3.2647	2.4211	4.8690	3.5772		4.3516	4.3516	2.7960	6.0888	4.8055	1.4013	5.6827	5.4052	2.4310	6.4382	5.6003	3.4206	4.9739	3.2593	1.1014	4.0121	4.6513	3.8963	6.9603	5.3788	2.1694	6.3161	6.3153	3.4293	7.5000	6.6115
C10	2.5347	2.6295	3.2647	1.4107	3.8090	3.5772	2.4211	4.8690	4.3516		4.3516	4.8055	2.7960	6.0888	5.4052	1.4013	5.6827	5.6003	2.4310	6.4382	3.2593	3.4206	4.9739	4.6513	1.1014	4.0121	5.3788	3.8963	6.9603	6.3153	2.1694	6.3161	6.6115	3.4293	7.5000
C11	2.5347	2.6295	3.8090	3.2647	1.4107	4.8690	3.5772	2.4211	4.3516	4.3516		6.0888	4.8055	2.7960	5.6827	5.4052	1.4013	6.4382	5.6003	2.4310	4.9739	3.2593	3.4206	4.0121	4.6513	1.1014	6.9603	5.3788	3.8963	6.3161	6.3153	2.1694	7.5000	6.6115	3.4293
C12	3.8671	4.5208	2.4446	4.3494	4.7128	1.4052	4.9421	4.5544	2.7960	4.8055	6.0888		5.8241	5.8241	2.4241	5.7108	7.0888	1.4025	6.1711	6.9813	2.1725	5.0656	3.6711	3.8974	4.8070	6.5308	1.1003	6.5154	6.0713	3.4241	6.3336	8.1288	2.1757	7.0624	7.9595
C13	3.8671	4.5208	4.7128	2.4446	4.3494	4.5544	1.4052	4.9421	6.0888	2.7960	4.8055	5.8241		5.8241	7.0888	2.4241	5.7108	6.9813	1.4025	6.1711	3.6711	2.1725	5.0656	6.5308	3.8974	4.8070	6.0713	1.1003	6.5154	8.1288	3.4241	6.3336	7.9595	2.1757	7.0624
C14	3.8671	4.5208	4.3494	4.7128	2.4446	4.9421	4.5544	1.4052	4.8055	6.0888	2.7960	5.8241	5.8241		5.7108	7.0888	2.4241	6.1711	6.9813	1.4025	5.0656	3.6711	2.1725	4.8070	6.5308	3.8974	6.5154	6.0713	1.1003	6.3336	8.1288	3.4241	7.0624	7.9595	2.1757
C15	3.8363	4.0008	2.4481	4.9634	4.5279	2.8033	5.9425	4.5538	1.4013	5.4052	5.6827	2.4241	7.0888	5.7108		6.6445	6.6445	1.4047	7.4000	6.6619	3.9031	6.0244	3.9752	2.1695	5.0227	6.0428	3.4240	7.9226	6.0761	1.1002	7.2008	7.5864	2.1773	8.4146	7.6128
C16	3.8363	4.0008	4.5279	2.4481	4.9634	4.5538	2.8033	5.9425	5.6827	1.4013	5.4052	5.7108	2.4241	7.0888	6.6445		6.6445	6.6619	1.4047	7.4000	3.9752	3.9031	6.0244	6.0428	2.1695	5.0227	6.0761	3.4240	7.9226	7.5864	1.1002	7.2008	7.6128	2.1773	8.4146
C17	3.8363	4.0008	4.9634	4.5279	2.4481	5.9425	4.5538	2.8033	5.4052	5.6827	1.4013	7.0888	5.7108	2.4241	6.6445	6.6445		7.4000	6.6619	1.4047	6.0244	3.9752	3.9031	5.0227	6.0428	2.1695	7.9226	6.0761	3.4240	7.2008	7.5864	1.1002	8.4146	7.6128	2.1773
C18	4.3638	4.7793	2.8328	5.1869	5.1327	2.4361	5.9777	4.9760	2.4310	5.6003	6.4382	1.4025	6.9813	6.1711	1.4047	6.6619	7.4000		7.2901	7.2901	3.4300	6.0672	4.1547	3.4274	5.3669	6.8648	2.1735	7.7351	6.3973	2.1761	7.2137	8.4120	1.0999	8.2274	8.2376
C19	4.3638	4.7793	5.1327	2.8328	5.1869	4.9760	2.4361	5.9777	6.4382	2.4310	5.6003	6.1711	1.4025	6.9813	7.4000	1.4047	6.6619	7.2901		7.2901	4.1547	3.4300	6.0672	6.8648	3.4274	5.3669	6.3973	2.1735	7.7351	8.4120	2.1761	7.2137	8.2376	1.0999	8.2274
C20	4.3638	4.7793	5.1869	5.1327	2.8328	5.9777	4.9760	2.4361	5.6003	6.4382	2.4310	6.9813	6.1711	1.4025	6.6619	7.4000	1.4047	7.2901	7.2901		6.0672	4.1547	3.4300	5.3669	6.8648	3.4274	7.7351	6.3973	2.1735	7.2137	8.4120	2.1761	8.2274	8.2376	1.0999
H21	2.7979	3.7171	2.1723	2.6225	3.6821	1.0999	2.8858	3.7574	3.4206	3.2593	4.9739	2.1725	3.6711	5.0656	3.9031	3.9752	6.0244	3.4300	4.1547	6.0672		3.1276	3.1276	4.3311	3.7125	5.3565	2.4943	4.3447	5.4988	5.0033	4.7998	7.0187	4.3384	5.0633	7.0831
H22	2.7979	3.7171	3.6821	2.1723	2.6225	3.7574	1.0999	2.8858	4.9739	3.4206	3.2593	5.0656	2.1725	3.6711	6.0244	3.9031	3.9752	6.0672	3.4300	4.1547	3.1276		3.1276	5.3565	4.3311	3.7125	5.4988	2.4943	4.3447	7.0187	5.0033	4.7998	7.0831	4.3384	5.0633
H23	2.7979	3.7171	2.6225	3.6821	2.1723	2.8858	3.7574	1.0999	3.2593	4.9739	3.4206	3.6711	5.0656	2.1725	3.9752	6.0244	3.9031	4.1547	6.0672	3.4300	3.1276	3.1276		3.7125	5.3565	4.3311	4.3447	5.4988	2.4943	4.7998	7.0187	5.0033	5.0633	7.0831	4.3384
H24	2.7157	2.4293	2.1728	4.1347	3.2261	3.4197	5.2676	3.7355	1.1014	4.6513	4.0121	3.8974	6.5308	4.8070	2.1695	6.0428	5.0227	3.4274	6.8648	5.3669	4.3311	5.3565	3.7125		4.2037	4.2037	4.9977	7.4259	5.4843	2.4939	6.6456	5.8194	4.3365	7.9447	6.3445
H25	2.7157	2.4293	3.2261	2.1728	4.1347	3.7355	3.4197	5.2676	4.0121	1.1014	4.6513	4.8070	3.8974	6.5308	5.0227	2.1695	6.0428	5.3669	3.4274	6.8648	3.7125	4.3311	5.3565	4.2037		4.2037	5.4843	4.9977	7.4259	5.8194	2.4939	6.6456	6.3445	4.3365	7.9447
H26	2.7157	2.4293	4.1347	3.2261	2.1728	5.2676	3.7355	3.4197	4.6513	4.0121	1.1014	6.5308	4.8070	3.8974	6.0428	5.0227	2.1695	6.8648	5.3669	3.4274	5.3565	3.7125	4.3311	4.2037	4.2037		7.4259	5.4843	4.9977	6.6456	5.8194	2.4939	7.9447	6.3445	4.3365
H27	4.7490	5.4772	3.4365	4.9868	5.5682	2.1703	5.3770	5.3042	3.8963	5.3788	6.9603	1.1003	6.0713	6.5154	3.4240	6.0761	7.9226	2.1735	6.3973	7.7351	2.4943	5.4988	4.3447	4.9977	5.4843	7.4259		6.6532	6.6532	4.3371	6.6612	8.9786	2.5088	7.1778	8.6801
H28	4.7490	5.4772	5.5682	3.4365	4.9868	5.3042	2.1703	5.3770	6.9603	3.8963	5.3788	6.5154	1.1003	6.0713	7.9226	3.4240	6.0761	7.7351	2.1735	6.3973	4.3447	2.4943	5.4988	7.4259	4.9977	5.4843	6.6532		6.6532	8.9786	4.3371	6.6612	8.6801	2.5088	7.1778
H29	4.7490	5.4772	4.9868	5.5682	3.4365	5.3770	5.3042	2.1703	5.3788	6.9603	3.8963	6.0713	6.5154	1.1003	6.0761	7.9226	3.4240	6.3973	7.7351	2.1735	5.4988	4.3447	2.4943	5.4843	7.4259	4.9977	6.6532	6.6532		6.6612	8.9786	4.3371	7.1778	8.6801	2.5088
H30	4.7039	4.6977	3.4408	5.9242	5.2866	3.9035	6.9564	5.3036	2.1694	6.3153	6.3161	3.4241	8.1288	6.3336	1.1002	7.5864	7.2008	2.1761	8.4120	7.2137	5.0033	7.0187	4.7998	2.4939	5.8194	6.6456	4.3371	8.9786	6.6612		8.0848	8.0848	2.5114	9.4318	8.1047
H31	4.7039	4.6977	5.2866	3.4408	5.9242	5.3036	3.9035	6.9564	6.3161	2.1694	6.3153	6.3336	3.4241	8.1288	7.2008	1.1002	7.5864	7.2137	2.1761	8.4120	4.7998	5.0033	7.0187	6.6456	2.4939	5.8194	6.6612	4.3371	8.9786	8.0848		8.0848	8.1047	2.5114	9.4318
H32	4.7039	4.6977	5.9242	5.2866	3.4408	6.9564	5.3036	3.9035	6.3153	6.3161	2.1694	8.1288	6.3336	3.4241	7.5864	7.2008	1.1002	8.4120	7.2137	2.1761	7.0187	4.7998	5.0033	5.8194	6.6456	2.4939	8.9786	6.6612	4.3371	8.0848	8.0848		9.4318	8.1047	2.5114
H33	5.4637	5.8550	3.9328	6.2562	6.1952	3.4340	7.0091	5.9420	3.4293	6.6115	7.5000	2.1757	7.9595	7.0624	2.1773	7.6128	8.4146	1.0999	8.2376	8.2274	4.3384	7.0831	5.0633	4.3365	6.3445	7.9447	2.5088	8.6801	7.1778	2.5114	8.1047	9.4318		9.1308	9.1308
H34	5.4637	5.8550	6.1952	3.9328	6.2562	5.9420	3.4340	7.0091	7.5000	3.4293	6.6115	7.0624	2.1757	7.9595	8.4146	2.1773	7.6128	8.2274	1.0999	8.2376	5.0633	4.3384	7.0831	7.9447	4.3365	6.3445	7.1778	2.5088	8.6801	9.4318	2.5114	8.1047	9.1308		9.1308
H35	5.4637	5.8550	6.2562	6.1952	3.9328	7.0091	5.9420	3.4340	6.6115	7.5000	3.4293	7.9595	7.0624	2.1757	7.6128	8.4146	2.1773	8.2376	8.2274	1.0999	7.0831	5.0633	4.3384	6.3445	7.9447	4.3365	8.6801	7.1778	2.5088	8.1047	9.4318	2.5114	9.1308	9.1308

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.704	C1	C3	C9	118.891
C1	C4	C7	122.704	C1	C4	C10	118.891
C1	C5	C8	122.704	C1	C5	C11	118.891
H2	C1	C3	105.864	H2	C1	C4	105.864
H2	C1	C5	105.864	C3	C1	C4	112.825
C3	C1	C5	112.825	C3	C6	C12	120.679
C3	C6	H21	119.529	C3	C9	C15	121.047
C3	C9	H24	119.241	C4	C1	C5	112.825
C4	C7	C13	120.679	C4	C7	H22	119.529
C4	C10	C16	121.047	C4	C10	H25	119.240
C5	C8	C14	120.679	C5	C8	H23	119.529
C5	C11	C17	121.047	C5	C11	H26	119.240
C6	C3	C9	118.393	C6	C12	C18	120.378
C6	C12	H27	119.553	C7	C4	C10	118.393
C7	C13	C19	120.378	C7	C13	H28	119.553
C8	C5	C11	118.393	C8	C14	C20	120.378
C8	C14	H29	119.553	C9	C15	C18	120.074
C9	C15	H30	119.793	C10	C16	C19	120.074
C10	C16	H31	119.793	C11	C17	C20	120.074
C11	C17	H32	119.793	C12	C5	H21	26.541
C12	C18	C15	119.428	C12	C18	H33	120.304
C13	C7	H22	119.789	C13	C19	C16	119.428
C13	C19	H34	120.304	C14	C8	H23	119.789
C14	C20	C17	119.428	C14	C20	H35	120.304
C15	C9	H24	119.712	C15	C18	H33	120.267
C16	C10	H25	119.712	C16	C19	H34	120.267
C17	C11	H26	119.712	C17	C20	H35	120.267
C18	C12	H27	120.068	C18	C15	H30	120.133
C19	C13	H28	120.068	C19	C16	H31	120.133
C20	C14	H29	120.068	C20	C17	H32	120.133

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.038
2	H	-0.013
3	C	-0.019
4	C	-0.019
5	C	-0.019
6	C	0.016
7	C	0.016
8	C	0.016
9	C	0.030
10	C	0.030
11	C	0.030
12	C	0.030
13	C	0.030
14	C	0.030
15	C	0.029
16	C	0.029
17	C	0.029
18	C	0.024
19	C	0.024
20	C	0.024
21	H	-0.024
22	H	-0.024
23	H	-0.024
24	H	-0.033
25	H	-0.033
26	H	-0.033
27	H	-0.020
28	H	-0.020
29	H	-0.020
30	H	-0.020
31	H	-0.020
32	H	-0.020
33	H	-0.022
34	H	-0.022
35	H	-0.022

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	0.055	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.441	0.000	0.000
y	0.000	-106.441	0.000
z	0.000	0.000	-105.746

Traceless
	x	y	z
x	-0.348	0.000	0.000
y	0.000	-0.348	0.000
z	0.000	0.000	0.695

Polar
3z²-r²	1.390
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	32.655	0.000	0.000
y	0.000	32.656	0.000
z	0.000	0.000	24.673

<r²> (average value of r²) Å²

<r²>	1418.368
(<r²>)^1/2	37.661

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)