CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-116.757449
Energy at 298.15K
HF Energy	-116.757449
Nuclear repulsion energy	627.232626

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3111	12.62
2	A	3200	3098	23.20
3	A	3184	3083	61.03
4	A	3166	3066	1.88
5	A	3156	3056	1.77
6	A	3030	2935	17.28
7	A	1647	1595	0.00
8	A	1622	1571	2.86
9	A	1517	1469	2.15
10	A	1469	1422	14.62
11	A	1373	1329	0.13
12	A	1351	1308	1.27
13	A	1213	1174	0.68
14	A	1186	1149	0.02
15	A	1181	1144	0.09
16	A	1106	1071	17.11
17	A	1048	1015	0.16
18	A	1046	1013	3.40
19	A	1035	1003	0.18
20	A	1005	973	0.02
21	A	987	956	2.57
22	A	908	879	0.11
23	A	851	824	20.78
24	A	765	740	79.73
25	A	719	697	12.16
26	A	666	645	2.93
27	A	622	602	0.15
28	A	478	463	3.35
29	A	420	407	0.05
30	A	265	256	0.10
31	A	217	210	0.49
32	A	85	82	0.33
33	A	52	50	0.01
34	E	3212	3110	24.69
34	E	3212	3110	25.92
35	E	3199	3098	55.94
35	E	3199	3098	56.40
36	E	3183	3083	29.57
36	E	3183	3082	24.62
37	E	3166	3066	2.24
37	E	3166	3066	2.26
38	E	3155	3056	3.57
38	E	3155	3055	3.85
39	E	1643	1591	14.49
39	E	1642	1591	14.53
40	E	1627	1576	0.22
40	E	1627	1576	0.20
41	E	1518	1470	26.70
41	E	1518	1470	27.48
42	E	1477	1430	6.73
42	E	1477	1430	6.93
43	E	1391	1347	0.48
43	E	1391	1347	0.46
44	E	1370	1327	0.77
44	E	1369	1326	0.73
45	E	1302	1261	1.98
45	E	1301	1260	1.89
46	E	1222	1183	0.47
46	E	1221	1183	0.41
47	E	1211	1173	1.52
47	E	1211	1172	1.60
48	E	1187	1149	0.03
48	E	1186	1149	0.03
49	E	1101	1066	1.36
49	E	1100	1066	1.27
50	E	1045	1012	7.52
50	E	1044	1011	8.07
51	E	1044	1011	4.44
51	E	1041	1009	0.22
52	E	1033	1000	0.07
52	E	1033	1000	0.05
53	E	1004	973	1.85
53	E	1004	972	1.78
54	E	979	948	2.33
54	E	978	947	2.28
55	E	904	875	0.08
55	E	903	874	0.15
56	E	871	843	3.11
56	E	870	843	3.14
57	E	796	771	74.84
57	E	795	770	74.79
58	E	723	701	42.22
58	E	723	700	41.90
59	E	626	606	4.72
59	E	626	606	4.78
60	E	611	592	13.48
60	E	610	591	13.52
61	E	502	486	4.77
61	E	501	486	4.75
62	E	417	403	0.16
62	E	416	403	0.15
63	E	296	287	0.56
63	E	296	287	0.55
64	E	233	225	0.66
64	E	231	224	0.66
65	E	64	62	0.22
65	E	63	61	0.22
66	E	34	33	0.03
66	E	32	31	0.03

Unscaled Zero Point Vibrational Energy (zpe) 64022.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 61999.0 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 B3LYP/CEP-31G

A	B	C
0.01257	0.01257	0.00734

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
H2	0.000	0.000	1.881
C3	0.000	1.488	0.345
C4	1.288	-0.744	0.345
C5	-1.288	-0.744	0.345
C6	0.719	1.953	-0.793
C7	1.332	-1.599	-0.793
C8	-2.051	-0.354	-0.793
C9	-0.776	2.418	1.099
C10	2.482	-0.536	1.099
C11	-1.705	-1.881	1.099
C12	0.655	3.323	-1.175
C13	2.550	-2.228	-1.175
C14	-3.205	-1.094	-1.175
C15	-0.839	3.786	0.723
C16	3.698	-1.167	0.723
C17	-2.860	-2.619	0.723
C18	-0.122	4.244	-0.420
C19	3.737	-2.016	-0.420
C20	-3.614	-2.228	-0.420
H21	1.329	1.259	-1.373
H22	0.426	-1.780	-1.373
H23	-1.754	0.521	-1.373
H24	-1.335	2.068	1.972
H25	2.459	0.122	1.972
H26	-1.124	-2.190	1.972
H27	1.212	3.665	-2.051
H28	2.568	-2.882	-2.051
H29	-3.780	-0.783	-2.051
H30	-1.436	4.486	1.313
H31	4.603	-1.000	1.313
H32	-3.167	-3.487	1.313
H33	-0.167	5.297	-0.712
H34	4.671	-2.504	-0.712
H35	-4.504	-2.793	-0.712

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		1.1068	1.5482	1.5482	1.5482	2.6049	2.6049	2.6049	2.5599	2.5599	2.5599	3.9071	3.9071	3.9071	3.8784	3.8784	3.8784	4.4106	4.4106	4.4106	2.8209	2.8209	2.8209	2.7379	2.7379	2.7379	4.7836	4.7836	4.7836	4.7412	4.7412	4.7412	5.5037	5.5037	5.5037
H2	1.1068		2.1378	2.1378	2.1378	3.3880	3.3880	3.3880	2.6569	2.6569	2.6569	4.5612	4.5612	4.5612	4.0472	4.0472	4.0472	4.8292	4.8292	4.8292	3.7330	3.7330	3.7330	2.4634	2.4634	2.4634	5.5101	5.5101	5.5101	4.7445	4.7445	4.7445	5.8996	5.8996	5.8996
C3	1.5482	2.1378		2.5768	2.5768	1.4245	3.5494	2.9822	1.4265	3.2901	3.8504	2.4712	4.7563	4.3873	2.4757	4.5680	5.0188	2.8634	5.1794	5.2400	2.1842	3.7164	2.6389	2.1828	3.2492	4.1756	3.4574	5.6067	5.0190	3.4626	5.3210	5.9759	3.9566	6.2341	6.3027
C4	1.5482	2.1378	2.5768		2.5768	2.9822	1.4245	3.5494	3.8504	1.4265	3.2900	4.3873	2.4712	4.7563	5.0188	2.4757	4.5680	5.2400	2.8634	5.1794	2.6389	2.1842	3.7164	4.1756	2.1828	3.2492	5.0190	3.4574	5.6067	5.9759	3.4626	5.3210	6.3027	3.9566	6.2341
C5	1.5482	2.1378	2.5768	2.5768		3.5494	2.9822	1.4245	3.2900	3.8504	1.4265	4.7563	4.3873	2.4712	4.5680	5.0188	2.4757	5.1794	5.2400	2.8634	3.7164	2.6389	2.1842	3.2492	4.1756	2.1828	5.6067	5.0190	3.4574	5.3210	5.9759	3.4626	6.2341	6.3027	3.9566
C6	2.6049	3.3880	1.4245	2.9822	3.5494		3.6047	3.6047	2.4556	3.5894	4.9150	1.4232	4.5806	4.9827	2.8431	4.5726	6.0009	2.4691	5.0001	6.0332	1.0912	3.7892	2.9159	3.4461	3.7451	5.3111	2.1813	5.3276	5.4141	3.9363	5.3143	7.0091	3.4599	5.9570	7.0573
C7	2.6049	3.3880	3.5494	1.4245	2.9822	3.6047		3.6047	4.9150	2.4556	3.5894	4.9827	1.4232	4.5806	6.0009	2.8431	4.5726	6.0332	2.4691	5.0001	2.9159	1.0912	3.7892	5.3111	3.4461	3.7451	5.4141	2.1813	5.3276	7.0091	3.9363	5.3143	7.0573	3.4599	5.9570
C8	2.6049	3.3880	2.9822	3.5494	1.4245	3.6047	3.6047		3.5894	4.9150	2.4556	4.5806	4.9827	1.4232	4.5726	6.0009	2.8431	5.0001	6.0332	2.4691	3.7892	2.9159	1.0912	3.7451	5.3111	3.4461	5.3276	5.4141	2.1813	5.3143	7.0091	3.9363	5.9570	7.0573	3.4599
C9	2.5599	2.6569	1.4265	3.8504	3.2900	2.4556	4.9150	3.5894		4.3981	4.3981	2.8349	6.1497	4.8374	1.4207	5.7457	5.4638	2.4639	6.5064	5.6519	3.4474	5.0173	3.2651	1.0938	4.0620	4.7027	3.9283	7.0140	5.4027	2.1818	6.3768	6.3735	3.4554	7.5610	6.6574
C10	2.5599	2.6569	3.2901	1.4265	3.8504	3.5894	2.4556	4.9150	4.3981		4.3981	4.8374	2.8349	6.1497	5.4638	1.4207	5.7457	5.6519	2.4639	6.5064	3.2651	3.4474	5.0173	4.7027	1.0938	4.0620	5.4027	3.9283	7.0140	6.3735	2.1818	6.3768	6.6574	3.4554	7.5610
C11	2.5599	2.6569	3.8504	3.2900	1.4265	4.9150	3.5894	2.4556	4.3981	4.3981		6.1497	4.8374	2.8349	5.7457	5.4638	1.4207	6.5064	5.6519	2.4639	5.0173	3.2651	3.4474	4.0620	4.7027	1.0938	7.0140	5.4027	3.9283	6.3768	6.3735	2.1818	7.5610	6.6574	3.4554
C12	3.9071	4.5612	2.4712	4.3873	4.7563	1.4232	4.9827	4.5806	2.8349	4.8374	6.1497		5.8654	5.8654	2.4589	5.7463	7.1595	1.4225	6.2105	7.0430	2.1803	5.1115	3.6997	3.9286	4.8377	6.5922	1.0934	6.5519	6.1067	3.4518	6.3611	8.1952	2.1878	7.0914	8.0137
C13	3.9071	4.5612	4.7563	2.4712	4.3873	4.5806	1.4232	4.9827	6.1497	2.8349	4.8374	5.8654		5.8654	7.1595	2.4589	5.7463	7.0430	1.4225	6.2105	3.6997	2.1803	5.1115	6.5922	3.9286	4.8377	6.1067	1.0934	6.5519	8.1952	3.4518	6.3611	8.0137	2.1878	7.0914
C14	3.9071	4.5612	4.3873	4.7563	2.4712	4.9827	4.5806	1.4232	4.8374	6.1497	2.8349	5.8654	5.8654		5.7463	7.1595	2.4589	6.2105	7.0430	1.4225	5.1115	3.6997	2.1803	4.8377	6.5922	3.9286	6.5519	6.1067	1.0934	6.3611	8.1952	3.4518	7.0914	8.0137	2.1878
C15	3.8784	4.0472	2.4757	5.0188	4.5680	2.8431	6.0009	4.5726	1.4207	5.4638	5.7457	2.4589	7.1595	5.7463		6.7170	6.7170	1.4242	7.4772	6.7219	3.9343	6.0806	3.9862	2.1813	5.0855	6.1123	3.4515	7.9856	6.1014	1.0932	7.2710	7.6594	2.1889	8.4837	7.6666
C16	3.8784	4.0472	4.5680	2.4757	5.0188	4.5726	2.8431	6.0009	5.7457	1.4207	5.4638	5.7463	2.4589	7.1595	6.7170		6.7170	6.7219	1.4242	7.4772	3.9862	3.9343	6.0806	6.1123	2.1813	5.0855	6.1014	3.4515	7.9856	7.6594	1.0932	7.2710	7.6666	2.1889	8.4837
C17	3.8784	4.0472	5.0188	4.5680	2.4757	6.0009	4.5726	2.8431	5.4638	5.7457	1.4207	7.1595	5.7463	2.4589	6.7170	6.7170		7.4772	6.7219	1.4242	6.0806	3.9862	3.9343	5.0855	6.1123	2.1813	7.9856	6.1014	3.4515	7.2710	7.6594	1.0932	8.4837	7.6666	2.1889
C18	4.4106	4.8292	2.8634	5.2400	5.1794	2.4691	6.0332	5.0001	2.4639	5.6519	6.5064	1.4225	7.0430	6.2105	1.4242	6.7219	7.4772		7.3543	7.3543	3.4538	6.1237	4.1749	3.4533	5.4203	6.9373	2.1854	7.7901	6.4277	2.1879	7.2687	8.4876	1.0931	8.2821	8.2947
C19	4.4106	4.8292	5.1794	2.8634	5.2400	5.0001	2.4691	6.0332	6.5064	2.4639	5.6519	6.2105	1.4225	7.0430	7.4772	1.4242	6.7219	7.3543		7.3543	4.1749	3.4538	6.1237	6.9373	3.4533	5.4203	6.4277	2.1854	7.7901	8.4876	2.1879	7.2687	8.2947	1.0931	8.2821
C20	4.4106	4.8292	5.2400	5.1794	2.8634	6.0332	5.0001	2.4691	5.6519	6.5064	2.4639	7.0430	6.2105	1.4225	6.7219	7.4772	1.4242	7.3543	7.3543		6.1237	4.1749	3.4538	5.4203	6.9373	3.4533	7.7901	6.4277	2.1854	7.2687	8.4876	2.1879	8.2821	8.2947	1.0931
H21	2.8209	3.7330	2.1842	2.6389	3.7164	1.0912	2.9159	3.7892	3.4474	3.2651	5.0173	2.1803	3.6997	5.1115	3.9343	3.9862	6.0806	3.4538	4.1749	6.1237		3.1699	3.1699	4.3519	3.7092	5.3942	2.5033	4.3751	5.5434	5.0275	4.7996	7.0672	4.3567	5.0753	7.1321
H22	2.8209	3.7330	3.7164	2.1842	2.6389	3.7892	1.0912	2.9159	5.0173	3.4474	3.2651	5.1115	2.1803	3.6997	6.0806	3.9343	3.9862	6.1237	3.4538	4.1749	3.1699		3.1699	5.3942	4.3519	3.7092	5.5434	2.5033	4.3751	7.0672	5.0275	4.7996	7.1321	4.3567	5.0753
H23	2.8209	3.7330	2.6389	3.7164	2.1842	2.9159	3.7892	1.0912	3.2651	5.0173	3.4474	3.6997	5.1115	2.1803	3.9862	6.0806	3.9343	4.1749	6.1237	3.4538	3.1699	3.1699		3.7092	5.3942	4.3519	4.3751	5.5434	2.5033	4.7996	7.0672	5.0275	5.0753	7.1321	4.3567
H24	2.7379	2.4634	2.1828	4.1756	3.2492	3.4461	5.3111	3.7451	1.0938	4.7027	4.0620	3.9286	6.5922	4.8377	2.1813	6.1123	5.0855	3.4533	6.9373	5.4203	4.3519	5.3942	3.7092		4.2638	4.2638	5.0220	7.4785	5.5043	2.5081	6.7162	5.8865	4.3577	8.0108	6.3937
H25	2.7379	2.4634	3.2492	2.1828	4.1756	3.7451	3.4461	5.3111	4.0620	1.0938	4.7027	4.8377	3.9286	6.5922	5.0855	2.1813	6.1123	5.4203	3.4533	6.9373	3.7092	4.3519	5.3942	4.2638		4.2638	5.5043	5.0220	7.4785	5.8865	2.5081	6.7162	6.3937	4.3577	8.0108
H26	2.7379	2.4634	4.1756	3.2492	2.1828	5.3111	3.7451	3.4461	4.7027	4.0620	1.0938	6.5922	4.8377	3.9286	6.1123	5.0855	2.1813	6.9373	5.4203	3.4533	5.3942	3.7092	4.3519	4.2638	4.2638		7.4785	5.5043	5.0220	6.7162	5.8865	2.5081	8.0108	6.3937	4.3577
H27	4.7836	5.5101	3.4574	5.0190	5.6067	2.1813	5.4141	5.3276	3.9283	5.4027	7.0140	1.0934	6.1067	6.5519	3.4515	6.1014	7.9856	2.1854	6.4277	7.7901	2.5033	5.5434	4.3751	5.0220	5.5043	7.4785		6.6865	6.6865	4.3590	6.6770	9.0357	2.5209	7.1982	8.7274
H28	4.7836	5.5101	5.6067	3.4574	5.0190	5.3276	2.1813	5.4141	7.0140	3.9283	5.4027	6.5519	1.0934	6.1067	7.9856	3.4515	6.1014	7.7901	2.1854	6.4277	4.3751	2.5033	5.5434	7.4785	5.0220	5.5043	6.6865		6.6865	9.0357	4.3590	6.6770	8.7274	2.5209	7.1982
H29	4.7836	5.5101	5.0190	5.6067	3.4574	5.4141	5.3276	2.1813	5.4027	7.0140	3.9283	6.1067	6.5519	1.0934	6.1014	7.9856	3.4515	6.4277	7.7901	2.1854	5.5434	4.3751	2.5033	5.5043	7.4785	5.0220	6.6865	6.6865		6.6770	9.0357	4.3590	7.1982	8.7274	2.5209
H30	4.7412	4.7445	3.4626	5.9759	5.3210	3.9363	7.0091	5.3143	2.1818	6.3735	6.3768	3.4518	8.1952	6.3611	1.0932	7.6594	7.2710	2.1879	8.4876	7.2687	5.0275	7.0672	4.7996	2.5081	5.8865	6.7162	4.3590	9.0357	6.6770		8.1587	8.1587	2.5235	9.4999	8.1548
H31	4.7412	4.7445	5.3210	3.4626	5.9759	5.3143	3.9363	7.0091	6.3768	2.1818	6.3735	6.3611	3.4518	8.1952	7.2710	1.0932	7.6594	7.2687	2.1879	8.4876	4.7996	5.0275	7.0672	6.7162	2.5081	5.8865	6.6770	4.3590	9.0357	8.1587		8.1587	8.1548	2.5235	9.4999
H32	4.7412	4.7445	5.9759	5.3210	3.4626	7.0091	5.3143	3.9363	6.3735	6.3768	2.1818	8.1952	6.3611	3.4518	7.6594	7.2710	1.0932	8.4876	7.2687	2.1879	7.0672	4.7996	5.0275	5.8865	6.7162	2.5081	9.0357	6.6770	4.3590	8.1587	8.1587		9.4999	8.1548	2.5235
H33	5.5037	5.8996	3.9566	6.3027	6.2341	3.4599	7.0573	5.9570	3.4554	6.6574	7.5610	2.1878	8.0137	7.0914	2.1889	7.6666	8.4837	1.0931	8.2947	8.2821	4.3567	7.1321	5.0753	4.3577	6.3937	8.0108	2.5209	8.7274	7.1982	2.5235	8.1548	9.4999		9.1787	9.1787
H34	5.5037	5.8996	6.2341	3.9566	6.3027	5.9570	3.4599	7.0573	7.5610	3.4554	6.6574	7.0914	2.1878	8.0137	8.4837	2.1889	7.6666	8.2821	1.0931	8.2947	5.0753	4.3567	7.1321	8.0108	4.3577	6.3937	7.1982	2.5209	8.7274	9.4999	2.5235	8.1548	9.1787		9.1787
H35	5.5037	5.8996	6.3027	6.2341	3.9566	7.0573	5.9570	3.4599	6.6574	7.5610	3.4554	8.0137	7.0914	2.1878	7.6666	8.4837	2.1889	8.2947	8.2821	1.0931	7.1321	5.0753	4.3567	6.3937	8.0108	4.3577	8.7274	7.1982	2.5209	8.1548	9.4999	2.5235	9.1787	9.1787

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.347	C1	C3	C9	118.705
C1	C4	C7	122.347	C1	C4	C10	118.705
C1	C5	C8	122.347	C1	C5	C11	118.705
H2	C1	C3	106.062	H2	C1	C4	106.062
H2	C1	C5	106.062	C3	C1	C4	112.654
C3	C1	C5	112.654	C3	C6	C12	120.406
C3	C6	H21	119.925	C3	C9	C15	120.800
C3	C9	H24	119.432	C4	C1	C5	112.654
C4	C7	C13	120.406	C4	C7	H22	119.925
C4	C10	C16	120.800	C4	C10	H25	119.431
C5	C8	C14	120.406	C5	C8	H23	119.925
C5	C11	C17	120.800	C5	C11	H26	119.432
C6	C3	C9	118.927	C6	C12	C18	120.374
C6	C12	H27	119.592	C7	C4	C10	118.927
C7	C13	C19	120.374	C7	C13	H28	119.592
C8	C5	C11	118.927	C8	C14	C20	120.374
C8	C14	H29	119.592	C9	C15	C18	120.006
C9	C15	H30	119.858	C10	C16	C19	120.006
C10	C16	H31	119.858	C11	C17	C20	120.006
C11	C17	H32	119.858	C12	C5	H21	26.347
C12	C18	C15	119.486	C12	C18	H33	120.282
C13	C7	H22	119.667	C13	C19	C16	119.486
C13	C19	H34	120.282	C14	C8	H23	119.667
C14	C20	C17	119.486	C14	C20	H35	120.282
C15	C9	H24	119.767	C15	C18	H33	120.232
C16	C10	H25	119.767	C16	C19	H34	120.232
C17	C11	H26	119.767	C17	C20	H35	120.232
C18	C12	H27	120.033	C18	C15	H30	120.136
C19	C13	H28	120.033	C19	C16	H31	120.136
C20	C14	H29	120.033	C20	C17	H32	120.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.789
2	H	0.205
3	C	0.089
4	C	0.089
5	C	0.089
6	C	-0.053
7	C	-0.053
8	C	-0.053
9	C	-0.244
10	C	-0.244
11	C	-0.244
12	C	-0.442
13	C	-0.442
14	C	-0.442
15	C	-0.343
16	C	-0.343
17	C	-0.343
18	C	-0.248
19	C	-0.248
20	C	-0.248
21	H	0.314
22	H	0.314
23	H	0.314
24	H	0.297
25	H	0.297
26	H	0.297
27	H	0.275
28	H	0.275
29	H	0.275
30	H	0.277
31	H	0.277
32	H	0.277
33	H	0.272
34	H	0.272
35	H	0.272

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.846	0.000	0.000
y	0.000	-105.848	-0.000
z	0.000	-0.000	-104.894

Traceless
	x	y	z
x	-0.475	0.000	0.000
y	0.000	-0.478	-0.000
z	0.000	-0.000	0.954

Polar
3z²-r²	1.907
x²-y²	0.002
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	31.201	0.001	0.000
y	0.001	31.202	-0.000
z	0.000	-0.000	23.864

<r²> (average value of r²) Å²

<r²>	1070.978
(<r²>)^1/2	32.726

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)