CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-733.933177
Energy at 298.15K	-733.949307
HF Energy	-733.933177
Nuclear repulsion energy	1283.266089

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3076	6.56
2	A	3188	3069	11.84
3	A	3178	3059	35.07
4	A	3168	3049	0.00
5	A	3159	3041	5.10
6	A	3025	2912	7.99
7	A	1649	1588	0.01
8	A	1624	1563	3.40
9	A	1534	1476	0.87
10	A	1485	1429	10.27
11	A	1364	1313	1.77
12	A	1322	1273	0.22
13	A	1210	1165	0.44
14	A	1185	1141	0.05
15	A	1183	1139	0.02
16	A	1110	1069	12.18
17	A	1055	1015	0.11
18	A	1023	985	0.07
19	A	1008	970	0.05
20	A	993	956	0.01
21	A	946	911	0.98
22	A	866	834	0.00
23	A	835	804	2.53
24	A	750	722	24.04
25	A	720	693	28.74
26	A	679	653	3.74
27	A	637	613	0.69
28	A	482	464	3.17
29	A	419	403	0.01
30	A	270	260	0.08
31	A	213	205	0.34
32	A	92	89	0.18
33	A	41	40	0.00
34	E	3195	3075	16.44
34	E	3195	3075	16.44
35	E	3188	3069	24.69
35	E	3188	3069	24.70
36	E	3178	3059	8.23
36	E	3178	3059	8.24
37	E	3168	3049	0.12
37	E	3168	3049	0.12
38	E	3159	3041	5.44
38	E	3159	3041	5.44
39	E	1643	1582	13.48
39	E	1643	1582	13.48
40	E	1628	1567	0.49
40	E	1628	1567	0.49
41	E	1533	1475	22.41
41	E	1533	1475	22.42
42	E	1491	1435	3.65
42	E	1491	1435	3.65
43	E	1375	1324	0.06
43	E	1375	1324	0.06
44	E	1350	1299	1.74
44	E	1350	1299	1.74
45	E	1277	1230	1.90
45	E	1277	1230	1.90
46	E	1210	1165	1.38
46	E	1210	1165	1.38
47	E	1206	1161	0.16
47	E	1206	1161	0.16
48	E	1184	1140	0.02
48	E	1184	1140	0.02
49	E	1105	1064	0.44
49	E	1105	1064	0.44
50	E	1056	1017	8.98
50	E	1056	1017	8.98
51	E	1024	986	0.72
51	E	1024	986	0.72
52	E	1007	969	0.05
52	E	1007	969	0.05
53	E	991	954	0.07
53	E	991	954	0.07
54	E	946	911	1.65
54	E	946	911	1.65
55	E	879	846	0.90
55	E	879	846	0.90
56	E	863	831	0.04
56	E	863	831	0.04
57	E	776	747	20.84
57	E	776	747	20.84
58	E	719	692	44.85
58	E	719	692	44.84
59	E	640	616	2.96
59	E	640	616	2.96
60	E	623	599	15.19
60	E	623	599	15.19
61	E	507	488	4.32
61	E	507	488	4.32
62	E	416	401	0.19
62	E	416	401	0.19
63	E	300	288	0.54
63	E	300	288	0.54
64	E	235	226	0.59
64	E	235	226	0.59
65	E	64	62	0.12
65	E	64	62	0.12
66	E	29	28	0.04
66	E	29	28	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63766.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 61382.0 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/Def2TZVPP

A	B	C
0.01290	0.01290	0.00756

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
H2	0.000	0.000	1.821
C3	0.000	1.471	0.314
C4	1.274	-0.736	0.314
C5	-1.274	-0.736	0.314
C6	0.674	1.940	-0.812
C7	1.343	-1.554	-0.812
C8	-2.017	-0.386	-0.812
C9	-0.718	2.388	1.087
C10	2.427	-0.573	1.087
C11	-1.710	-1.816	1.087
C12	0.626	3.288	-1.161
C13	2.535	-2.187	-1.161
C14	-3.161	-1.102	-1.161
C15	-0.765	3.733	0.745
C16	3.616	-1.204	0.745
C17	-2.851	-2.529	0.745
C18	-0.092	4.189	-0.386
C19	3.674	-2.015	-0.386
C20	-3.582	-2.174	-0.386
H21	1.250	1.255	-1.419
H22	0.462	-1.710	-1.419
H23	-1.712	0.455	-1.419
H24	-1.247	2.043	1.967
H25	2.392	0.059	1.967
H26	-1.145	-2.101	1.967
H27	1.159	3.631	-2.039
H28	2.566	-2.819	-2.039
H29	-3.724	-0.812	-2.039
H30	-1.323	4.426	1.361
H31	4.495	-1.067	1.361
H32	-3.171	-3.359	1.361
H33	-0.124	5.237	-0.654
H34	4.597	-2.511	-0.654
H35	-4.474	-2.726	-0.654

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		1.0927	1.5285	1.5285	1.5285	2.5675	2.5675	2.5675	2.5196	2.5196	2.5196	3.8436	3.8436	3.8436	3.8108	3.8108	3.8108	4.3357	4.3357	4.3357	2.7837	2.7837	2.7837	2.6947	2.6947	2.6947	4.7101	4.7101	4.7101	4.6627	4.6627	4.6627	5.4178	5.4178	5.4178
H2	1.0927		2.1060	2.1060	2.1060	3.3395	3.3395	3.3395	2.5996	2.5996	2.5996	4.4828	4.4828	4.4828	3.9598	3.9598	3.9598	4.7357	4.7357	4.7357	3.6927	3.6927	3.6927	2.3976	2.3976	2.3976	5.4245	5.4245	5.4245	4.6423	4.6423	4.6423	5.7936	5.7936	5.7936
C3	1.5285	2.1060		2.5483	2.5483	1.3937	3.4964	2.9647	1.3978	3.2661	3.7847	2.4225	4.6881	4.3343	2.4263	4.5183	4.9309	2.8081	5.1128	5.1586	2.1478	3.6521	2.6396	2.1480	3.2329	4.0996	3.3976	5.5249	4.9618	3.4026	5.2669	5.8724	3.8902	6.1590	6.2100
C4	1.5285	2.1060	2.5483		2.5483	2.9647	1.3937	3.4964	3.7847	1.3978	3.2661	4.3343	2.4225	4.6881	4.9309	2.4263	4.5183	5.1586	2.8081	5.1128	2.6396	2.1478	3.6521	4.0996	2.1480	3.2329	4.9618	3.3976	5.5249	5.8724	3.4026	5.2669	6.2100	3.8902	6.1590
C5	1.5285	2.1060	2.5483	2.5483		3.4964	2.9647	1.3937	3.2661	3.7847	1.3978	4.6881	4.3343	2.4225	4.5183	4.9309	2.4263	5.1128	5.1586	2.8081	3.6521	2.6396	2.1478	3.2329	4.0996	2.1480	5.5249	4.9618	3.3976	5.2669	5.8724	3.4026	6.1590	6.2100	3.8902
C6	2.5675	3.3395	1.3937	2.9647	3.4964		3.5579	3.5579	2.3967	3.6051	4.8370	1.3930	4.5403	4.9074	2.7764	4.5786	5.9011	2.4138	4.9825	5.9353	1.0816	3.7065	2.8754	3.3799	3.7705	5.2315	2.1445	5.2665	5.3317	3.8588	5.3258	6.8988	3.3956	5.9360	6.9496
C7	2.5675	3.3395	3.4964	1.3937	2.9647	3.5579		3.5579	4.8370	2.3967	3.6051	4.9074	1.3930	4.5403	5.9011	2.7764	4.5786	5.9353	2.4138	4.9825	2.8754	1.0816	3.7065	5.2315	3.3799	3.7705	5.3317	2.1445	5.2665	6.8988	3.8588	5.3258	6.9496	3.3956	5.9360
C8	2.5675	3.3395	2.9647	3.4964	1.3937	3.5579	3.5579		3.6051	4.8370	2.3967	4.5403	4.9074	1.3930	4.5786	5.9011	2.7764	4.9825	5.9353	2.4138	3.7065	2.8754	1.0816	3.7705	5.2315	3.3799	5.2665	5.3317	2.1445	5.3258	6.8988	3.8588	5.9360	6.9496	3.3956
C9	2.5196	2.5996	1.3978	3.7847	3.2661	2.3967	4.8370	3.6051		4.3195	4.3195	2.7693	6.0464	4.8171	1.3885	5.6390	5.3711	2.4089	6.3909	5.5851	3.3819	4.9467	3.3181	1.0835	3.9842	4.5949	3.8517	6.9042	5.3903	2.1432	6.2595	6.2553	3.3909	7.4355	6.5797
C10	2.5196	2.5996	3.2661	1.3978	3.7847	3.6051	2.3967	4.8370	4.3195		4.3195	4.8171	2.7693	6.0464	5.3711	1.3885	5.6390	5.5851	2.4089	6.3909	3.3181	3.3819	4.9467	4.5949	1.0835	3.9842	5.3903	3.8517	6.9042	6.2553	2.1432	6.2595	6.5797	3.3909	7.4355
C11	2.5196	2.5996	3.7847	3.2661	1.3978	4.8370	3.6051	2.3967	4.3195	4.3195		6.0464	4.8171	2.7693	5.6390	5.3711	1.3885	6.3909	5.5851	2.4089	4.9467	3.3181	3.3819	3.9842	4.5949	1.0835	6.9042	5.3903	3.8517	6.2595	6.2553	2.1432	7.4355	6.5797	3.3909
C12	3.8436	4.4828	2.4225	4.3343	4.6881	1.3930	4.9074	4.5403	2.7693	4.8171	6.0464		5.7978	5.7978	2.4010	5.7226	7.0399	1.3890	6.1654	6.9391	2.1423	5.0075	3.6826	3.8528	4.8304	6.4783	1.0825	6.4677	6.0425	3.3846	6.3476	8.0602	2.1490	7.0472	7.9015
C13	3.8436	4.4828	4.6881	2.4225	4.3343	4.5403	1.3930	4.9074	6.0464	2.7693	4.8171	5.7978		5.7978	7.0399	2.4010	5.7226	6.9391	1.3890	6.1654	3.6826	2.1423	5.0075	6.4783	3.8528	4.8304	6.0425	1.0825	6.4677	8.0602	3.3846	6.3476	7.9015	2.1490	7.0472
C14	3.8436	4.4828	4.3343	4.6881	2.4225	4.9074	4.5403	1.3930	4.8171	6.0464	2.7693	5.7978	5.7978		5.7226	7.0399	2.4010	6.1654	6.9391	1.3890	5.0075	3.6826	2.1423	4.8304	6.4783	3.8528	6.4677	6.0425	1.0825	6.3476	8.0602	3.3846	7.0472	7.9015	2.1490
C15	3.8108	3.9598	2.4263	4.9309	4.5183	2.7764	5.9011	4.5786	1.3885	5.3711	5.6390	2.4010	7.0399	5.7226		6.6004	6.6004	1.3921	7.3500	6.6418	3.8579	5.9846	4.0407	2.1412	4.9965	5.9732	3.3849	7.8595	6.0963	1.0824	7.1473	7.5146	2.1513	8.3489	7.5781
C16	3.8108	3.9598	4.5183	2.4263	4.9309	4.5786	2.7764	5.9011	5.6390	1.3885	5.3711	5.7226	2.4010	7.0399	6.6004		6.6004	6.6418	1.3921	7.3500	4.0407	3.8579	5.9846	5.9732	2.1412	4.9965	6.0963	3.3849	7.8595	7.5146	1.0824	7.1473	7.5781	2.1513	8.3489
C17	3.8108	3.9598	4.9309	4.5183	2.4263	5.9011	4.5786	2.7764	5.3711	5.6390	1.3885	7.0399	5.7226	2.4010	6.6004	6.6004		7.3500	6.6418	1.3921	5.9846	4.0407	3.8579	4.9965	5.9732	2.1412	7.8595	6.0963	3.3849	7.1473	7.5146	1.0824	8.3489	7.5781	2.1513
C18	4.3357	4.7357	2.8081	5.1586	5.1128	2.4138	5.9353	4.9825	2.4089	5.5851	6.3909	1.3890	6.9391	6.1654	1.3921	6.6418	7.3500		7.2578	7.2578	3.3881	6.0146	4.1997	3.3876	5.3637	6.7980	2.1468	7.6756	6.3984	2.1500	7.1915	8.3371	1.0821	8.1831	8.1906
C19	4.3357	4.7357	5.1128	2.8081	5.1586	4.9825	2.4138	5.9353	6.3909	2.4089	5.5851	6.1654	1.3890	6.9391	7.3500	1.3921	6.6418	7.2578		7.2578	4.1997	3.3881	6.0146	6.7980	3.3876	5.3637	6.3984	2.1468	7.6756	8.3371	2.1500	7.1915	8.1906	1.0821	8.1831
C20	4.3357	4.7357	5.1586	5.1128	2.8081	5.9353	4.9825	2.4138	5.5851	6.3909	2.4089	6.9391	6.1654	1.3890	6.6418	7.3500	1.3921	7.2578	7.2578		6.0146	4.1997	3.3881	5.3637	6.7980	3.3876	7.6756	6.3984	2.1468	7.1915	8.3371	2.1500	8.1831	8.1906	1.0821
H21	2.7837	3.6927	2.1478	2.6396	3.6521	1.0816	2.8754	3.7065	3.3819	3.3181	4.9467	2.1423	3.6826	5.0075	3.8579	4.0407	5.9846	3.3881	4.1997	6.0146		3.0678	3.0678	4.2803	3.7688	5.3356	2.4574	4.3259	5.4220	4.9403	4.8633	6.9690	4.2814	5.0969	7.0136
H22	2.7837	3.6927	3.6521	2.1478	2.6396	3.7065	1.0816	2.8754	4.9467	3.3819	3.3181	5.0075	2.1423	3.6826	5.9846	3.8579	4.0407	6.0146	3.3881	4.1997	3.0678		3.0678	5.3356	4.2803	3.7688	5.4220	2.4574	4.3259	6.9690	4.9403	4.8633	7.0136	4.2814	5.0969
H23	2.7837	3.6927	2.6396	3.6521	2.1478	2.8754	3.7065	1.0816	3.3181	4.9467	3.3819	3.6826	5.0075	2.1423	4.0407	5.9846	3.8579	4.1997	6.0146	3.3881	3.0678	3.0678		3.7688	5.3356	4.2803	4.3259	5.4220	2.4574	4.8633	6.9690	4.9403	5.0969	7.0136	4.2814
H24	2.6947	2.3976	2.1480	4.0996	3.2329	3.3799	5.2315	3.7705	1.0835	4.5949	3.9842	3.8528	6.4783	4.8304	2.1412	5.9732	4.9965	3.3876	6.7980	5.3637	4.2803	5.3356	3.7688		4.1450	4.1450	4.9353	7.3632	5.5075	2.4603	6.5576	5.7660	4.2819	7.8589	6.3258
H25	2.6947	2.3976	3.2329	2.1480	4.0996	3.7705	3.3799	5.2315	3.9842	1.0835	4.5949	4.8304	3.8528	6.4783	4.9965	2.1412	5.9732	5.3637	3.3876	6.7980	3.7688	4.2803	5.3356	4.1450		4.1450	5.5075	4.9353	7.3632	5.7660	2.4603	6.5576	6.3258	4.2819	7.8589
H26	2.6947	2.3976	4.0996	3.2329	2.1480	5.2315	3.7705	3.3799	4.5949	3.9842	1.0835	6.4783	4.8304	3.8528	5.9732	4.9965	2.1412	6.7980	5.3637	3.3876	5.3356	3.7688	4.2803	4.1450	4.1450		7.3632	5.5075	4.9353	6.5576	5.7660	2.4603	7.8589	6.3258	4.2819
H27	4.7101	5.4245	3.3976	4.9618	5.5249	2.1445	5.3317	5.2665	3.8517	5.3903	6.9042	1.0825	6.0425	6.4677	3.3849	6.0963	7.8595	2.1468	6.3984	7.6756	2.4574	5.4220	4.3259	4.9353	5.5075	7.3632		6.6022	6.6022	4.2837	6.6904	8.8979	2.4782	7.1748	8.6055
H28	4.7101	5.4245	5.5249	3.3976	4.9618	5.2665	2.1445	5.3317	6.9042	3.8517	5.3903	6.4677	1.0825	6.0425	7.8595	3.3849	6.0963	7.6756	2.1468	6.3984	4.3259	2.4574	5.4220	7.3632	4.9353	5.5075	6.6022		6.6022	8.8979	4.2837	6.6904	8.6055	2.4782	7.1748
H29	4.7101	5.4245	4.9618	5.5249	3.3976	5.3317	5.2665	2.1445	5.3903	6.9042	3.8517	6.0425	6.4677	1.0825	6.0963	7.8595	3.3849	6.3984	7.6756	2.1468	5.4220	4.3259	2.4574	5.5075	7.3632	4.9353	6.6022	6.6022		6.6904	8.8979	4.2837	7.1748	8.6055	2.4782
H30	4.6627	4.6423	3.4026	5.8724	5.2669	3.8588	6.8988	5.3258	2.1432	6.2553	6.2595	3.3846	8.0602	6.3476	1.0824	7.5146	7.1473	2.1500	8.3371	7.1915	4.9403	6.9690	4.8633	2.4603	5.7660	6.5576	4.2837	8.8979	6.6904		8.0012	8.0012	2.4812	9.3402	8.0703
H31	4.6627	4.6423	5.2669	3.4026	5.8724	5.3258	3.8588	6.8988	6.2595	2.1432	6.2553	6.3476	3.3846	8.0602	7.1473	1.0824	7.5146	7.1915	2.1500	8.3371	4.8633	4.9403	6.9690	6.5576	2.4603	5.7660	6.6904	4.2837	8.8979	8.0012		8.0012	8.0703	2.4812	9.3402
H32	4.6627	4.6423	5.8724	5.2669	3.4026	6.8988	5.3258	3.8588	6.2553	6.2595	2.1432	8.0602	6.3476	3.3846	7.5146	7.1473	1.0824	8.3371	7.1915	2.1500	6.9690	4.8633	4.9403	5.7660	6.5576	2.4603	8.8979	6.6904	4.2837	8.0012	8.0012		9.3402	8.0703	2.4812
H33	5.4178	5.7936	3.8902	6.2100	6.1590	3.3956	6.9496	5.9360	3.3909	6.5797	7.4355	2.1490	7.9015	7.0472	2.1513	7.5781	8.3489	1.0821	8.1906	8.1831	4.2814	7.0136	5.0969	4.2819	6.3258	7.8589	2.4782	8.6055	7.1748	2.4812	8.0703	9.3402		9.0735	9.0735
H34	5.4178	5.7936	6.1590	3.8902	6.2100	5.9360	3.3956	6.9496	7.4355	3.3909	6.5797	7.0472	2.1490	7.9015	8.3489	2.1513	7.5781	8.1831	1.0821	8.1906	5.0969	4.2814	7.0136	7.8589	4.2819	6.3258	7.1748	2.4782	8.6055	9.3402	2.4812	8.0703	9.0735		9.0735
H35	5.4178	5.7936	6.2100	6.1590	3.8902	6.9496	5.9360	3.3956	6.5797	7.4355	3.3909	7.9015	7.0472	2.1490	7.5781	8.3489	2.1513	8.1906	8.1831	1.0821	7.0136	5.0969	4.2814	6.3258	7.8589	4.2819	8.6055	7.1748	2.4782	8.0703	9.3402	2.4812	9.0735	9.0735

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.884	C1	C3	C9	118.796
C1	C4	C7	122.885	C1	C4	C10	118.796
C1	C5	C8	122.884	C1	C5	C11	118.796
H2	C1	C3	105.723	H2	C1	C4	105.723
H2	C1	C5	105.723	C3	C1	C4	112.945
C3	C1	C5	112.945	C3	C6	C12	120.755
C3	C6	H21	119.851	C3	C9	C15	121.103
C3	C9	H24	119.378	C4	C1	C5	112.945
C4	C7	C13	120.754	C4	C7	H22	119.851
C4	C10	C16	121.103	C4	C10	H25	119.378
C5	C8	C14	120.754	C5	C8	H23	119.851
C5	C11	C17	121.103	C5	C11	H26	119.378
C6	C3	C9	118.316	C6	C12	C18	120.375
C6	C12	H27	119.530	C7	C4	C10	118.316
C7	C13	C19	120.375	C7	C13	H28	119.530
C8	C5	C11	118.316	C8	C14	C20	120.375
C8	C14	H29	119.530	C9	C15	C18	120.068
C9	C15	H30	119.800	C10	C16	C19	120.068
C10	C16	H31	119.800	C11	C17	C20	120.068
C11	C17	H32	119.800	C12	C5	H21	26.192
C12	C18	C15	119.383	C12	C18	H33	120.332
C13	C7	H22	119.392	C13	C19	C16	119.383
C13	C19	H34	120.332	C14	C8	H23	119.392
C14	C20	C17	119.383	C14	C20	H35	120.332
C15	C9	H24	119.519	C15	C18	H33	120.284
C16	C10	H25	119.519	C16	C19	H34	120.284
C17	C11	H26	119.519	C17	C20	H35	120.284
C18	C12	H27	120.094	C18	C15	H30	120.132
C19	C13	H28	120.094	C19	C16	H31	120.132
C20	C14	H29	120.094	C20	C17	H32	120.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.254
2	H	0.073
3	C	-0.056
4	C	-0.056
5	C	-0.056
6	C	-0.130
7	C	-0.130
8	C	-0.130
9	C	-0.178
10	C	-0.178
11	C	-0.178
12	C	-0.125
13	C	-0.125
14	C	-0.125
15	C	-0.132
16	C	-0.132
17	C	-0.132
18	C	-0.123
19	C	-0.123
20	C	-0.123
21	H	0.141
22	H	0.141
23	H	0.141
24	H	0.118
25	H	0.118
26	H	0.118
27	H	0.126
28	H	0.126
29	H	0.126
30	H	0.124
31	H	0.124
32	H	0.124
33	H	0.125
34	H	0.125
35	H	0.125

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	0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.356	0.000	0.000
y	0.000	-108.356	0.000
z	0.000	0.000	-106.408

Traceless
	x	y	z
x	-0.974	0.000	0.000
y	0.000	-0.974	0.000
z	0.000	0.000	1.948

Polar
3z²-r²	3.896
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	33.982	0.000	0.000
y	0.000	33.982	-0.000
z	0.000	-0.000	26.727

<r²> (average value of r²) Å²

<r²>	1405.431
(<r²>)^1/2	37.489

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)