CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-733.896953
Energy at 298.15K
HF Energy	-733.896953
Nuclear repulsion energy	1283.038823

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3079	7.68
2	A	3189	3072	7.58
3	A	3178	3062	36.75
4	A	3169	3053	0.01
5	A	3160	3044	4.79
6	A	3027	2916	8.34
7	A	1647	1587	0.00
8	A	1621	1562	3.49
9	A	1532	1476	1.07
10	A	1483	1428	10.80
11	A	1363	1313	1.84
12	A	1319	1271	0.21
13	A	1212	1167	0.42
14	A	1187	1144	0.03
15	A	1184	1141	0.05
16	A	1110	1070	13.38
17	A	1053	1015	0.12
18	A	1022	985	0.07
19	A	986	949	0.02
20	A	972	936	0.01
21	A	935	901	0.94
22	A	861	829	0.00
23	A	833	803	2.61
24	A	745	718	33.61
25	A	707	681	25.82
26	A	674	649	1.95
27	A	636	613	0.57
28	A	478	460	3.17
29	A	415	400	0.01
30	A	270	260	0.09
31	A	213	205	0.36
32	A	87	83	0.19
33	A	43	42	0.00
34	E	3195	3078	13.34
34	E	3195	3078	13.34
35	E	3189	3072	27.21
35	E	3189	3072	27.21
36	E	3178	3062	8.48
36	E	3178	3062	8.48
37	E	3169	3053	0.18
37	E	3169	3053	0.18
38	E	3160	3044	5.33
38	E	3160	3044	5.32
39	E	1641	1581	13.39
39	E	1641	1581	13.39
40	E	1625	1566	0.42
40	E	1625	1566	0.42
41	E	1530	1474	23.70
41	E	1530	1474	23.70
42	E	1489	1434	4.00
42	E	1489	1434	3.99
43	E	1375	1324	0.05
43	E	1375	1324	0.05
44	E	1347	1298	1.68
44	E	1347	1298	1.68
45	E	1277	1230	1.88
45	E	1277	1230	1.88
46	E	1211	1167	1.36
46	E	1211	1167	1.36
47	E	1205	1161	0.16
47	E	1205	1161	0.16
48	E	1188	1144	0.02
48	E	1188	1144	0.02
49	E	1105	1064	0.56
49	E	1105	1064	0.56
50	E	1055	1016	9.64
50	E	1055	1016	9.63
51	E	1023	986	0.83
51	E	1023	986	0.83
52	E	984	948	0.08
52	E	984	948	0.08
53	E	970	934	0.04
53	E	970	934	0.04
54	E	935	900	1.78
54	E	935	900	1.78
55	E	877	844	1.03
55	E	877	844	1.03
56	E	858	826	0.03
56	E	858	826	0.03
57	E	766	738	30.77
57	E	766	738	30.77
58	E	705	679	40.15
58	E	705	679	40.15
59	E	640	616	2.35
59	E	640	616	2.35
60	E	621	598	14.01
60	E	621	598	14.01
61	E	503	485	4.40
61	E	503	485	4.40
62	E	412	397	0.20
62	E	412	397	0.20
63	E	298	287	0.53
63	E	298	287	0.53
64	E	233	225	0.61
64	E	233	225	0.61
65	E	63	61	0.13
65	E	63	61	0.13
66	E	27	26	0.04
66	E	27	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63603.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 61275.3 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 B3LYPultrafine/TZVP

A	B	C
0.01291	0.01291	0.00756

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.738
H2	0.000	0.000	1.832
C3	0.000	1.472	0.323
C4	1.275	-0.736	0.323
C5	-1.275	-0.736	0.323
C6	0.676	1.937	-0.806
C7	1.340	-1.554	-0.806
C8	-2.015	-0.383	-0.806
C9	-0.721	2.392	1.089
C10	2.432	-0.571	1.089
C11	-1.711	-1.821	1.089
C12	0.624	3.282	-1.164
C13	2.530	-2.181	-1.164
C14	-3.154	-1.101	-1.164
C15	-0.772	3.735	0.738
C16	3.621	-1.199	0.738
C17	-2.849	-2.536	0.738
C18	-0.099	4.186	-0.395
C19	3.675	-2.007	-0.395
C20	-3.576	-2.179	-0.395
H21	1.256	1.248	-1.406
H22	0.453	-1.711	-1.406
H23	-1.708	0.464	-1.406
H24	-1.252	2.049	1.971
H25	2.401	0.060	1.971
H26	-1.148	-2.109	1.971
H27	1.157	3.622	-2.044
H28	2.559	-2.813	-2.044
H29	-3.716	-0.809	-2.044
H30	-1.334	4.431	1.349
H31	4.505	-1.060	1.349
H32	-3.170	-3.371	1.349
H33	-0.135	5.233	-0.671
H34	4.599	-2.500	-0.671
H35	-4.464	-2.733	-0.671

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		1.0943	1.5294	1.5294	1.5294	2.5673	2.5673	2.5673	2.5230	2.5230	2.5230	3.8442	3.8442	3.8442	3.8142	3.8142	3.8142	4.3378	4.3378	4.3378	2.7800	2.7800	2.7800	2.6994	2.6994	2.6994	4.7114	4.7114	4.7114	4.6677	4.6677	4.6677	5.4209	5.4209	5.4209
H2	1.0943		2.1084	2.1084	2.1084	3.3416	3.3416	3.3416	2.6065	2.6065	2.6065	4.4875	4.4875	4.4875	3.9681	3.9681	3.9681	4.7427	4.7427	4.7427	3.6902	3.6902	3.6902	2.4054	2.4054	2.4054	5.4298	5.4298	5.4298	4.6527	4.6527	4.6527	5.8022	5.8022	5.8022
C3	1.5294	2.1084		2.5495	2.5495	1.3950	3.4960	2.9625	1.3981	3.2678	3.7890	2.4239	4.6861	4.3334	2.4271	4.5185	4.9349	2.8091	5.1111	5.1604	2.1482	3.6505	2.6310	2.1488	3.2362	4.1059	3.4004	5.5235	4.9608	3.4044	5.2683	5.8786	3.8923	6.1574	6.2131
C4	1.5294	2.1084	2.5495		2.5495	2.9625	1.3950	3.4960	3.7890	1.3981	3.2678	4.3334	2.4239	4.6860	4.9349	2.4271	4.5185	5.1604	2.8091	5.1111	2.6310	2.1482	3.6505	4.1059	2.1488	3.2362	4.9608	3.4004	5.5235	5.8786	3.4044	5.2683	6.2131	3.8923	6.1574
C5	1.5294	2.1084	2.5495	2.5495		3.4960	2.9625	1.3950	3.2678	3.7890	1.3981	4.6861	4.3334	2.4239	4.5185	4.9349	2.4271	5.1111	5.1604	2.8091	3.6505	2.6310	2.1482	3.2362	4.1059	2.1488	5.5235	4.9608	3.4004	5.2683	5.8786	3.4044	6.1574	6.2131	3.8923
C6	2.5673	3.3416	1.3950	2.9625	3.4960		3.5532	3.5532	2.3980	3.6011	4.8381	1.3930	4.5308	4.9015	2.7770	4.5706	5.9003	2.4142	4.9718	5.9316	1.0825	3.7041	2.8660	3.3821	3.7693	5.2350	2.1459	5.2576	5.3252	3.8605	5.3183	6.8999	3.3970	5.9242	6.9463
C7	2.5673	3.3416	3.4960	1.3950	2.9625	3.5532		3.5532	4.8381	2.3980	3.6011	4.9015	1.3930	4.5308	5.9003	2.7770	4.5706	5.9316	2.4141	4.9718	2.8660	1.0825	3.7041	5.2350	3.3821	3.7693	5.3252	2.1459	5.2576	6.8999	3.8605	5.3183	6.9463	3.3970	5.9242
C8	2.5673	3.3416	2.9625	3.4960	1.3950	3.5532	3.5532		3.6011	4.8381	2.3980	4.5308	4.9015	1.3930	4.5706	5.9003	2.7770	4.9718	5.9316	2.4141	3.7041	2.8660	1.0825	3.7693	5.2350	3.3821	5.2576	5.3252	2.1459	5.3183	6.8999	3.8605	5.9242	6.9463	3.3970
C9	2.5230	2.6065	1.3981	3.7890	3.2678	2.3980	4.8381	3.6011		4.3274	4.3274	2.7711	6.0470	4.8162	1.3894	5.6457	5.3793	2.4101	6.3939	5.5897	3.3830	4.9439	3.3042	1.0846	3.9953	4.6063	3.8546	6.9042	5.3879	2.1449	6.2685	6.2671	3.3930	7.4388	6.5861
C10	2.5230	2.6065	3.2678	1.3981	3.7890	3.6011	2.3980	4.8381	4.3274		4.3274	4.8162	2.7711	6.0470	5.3793	1.3894	5.6457	5.5897	2.4101	6.3939	3.3042	3.3830	4.9439	4.6063	1.0846	3.9953	5.3879	3.8546	6.9042	6.2671	2.1449	6.2685	6.5861	3.3930	7.4388
C11	2.5230	2.6065	3.7890	3.2678	1.3981	4.8381	3.6011	2.3980	4.3274	4.3274		6.0470	4.8162	2.7711	5.6457	5.3793	1.3894	6.3939	5.5897	2.4101	4.9439	3.3042	3.3830	3.9953	4.6063	1.0846	6.9042	5.3879	3.8546	6.2685	6.2671	2.1449	7.4388	6.5861	3.3930
C12	3.8442	4.4875	2.4239	4.3334	4.6861	1.3930	4.9015	4.5308	2.7711	4.8162	6.0470		5.7865	5.7865	2.4021	5.7165	7.0376	1.3898	6.1542	6.9319	2.1441	5.0023	3.6661	3.8557	4.8338	6.4831	1.0835	6.4552	6.0286	3.3866	6.3426	8.0606	2.1506	7.0339	7.8943
C13	3.8442	4.4875	4.6861	2.4239	4.3334	4.5308	1.3930	4.9015	6.0470	2.7711	4.8162	5.7865		5.7865	7.0376	2.4021	5.7165	6.9319	1.3898	6.1542	3.6661	2.1441	5.0023	6.4831	3.8557	4.8338	6.0286	1.0835	6.4552	8.0606	3.3866	6.3426	7.8943	2.1506	7.0339
C14	3.8442	4.4875	4.3334	4.6860	2.4239	4.9015	4.5308	1.3930	4.8162	6.0470	2.7711	5.7865	5.7865		5.7165	7.0376	2.4021	6.1542	6.9319	1.3898	5.0023	3.6661	2.1441	4.8338	6.4831	3.8557	6.4552	6.0286	1.0835	6.3426	8.0606	3.3866	7.0339	7.8942	2.1506
C15	3.8142	3.9681	2.4271	4.9349	4.5185	2.7770	5.9003	4.5706	1.3894	5.3793	5.6457	2.4021	7.0376	5.7165		6.6064	6.6064	1.3923	7.3506	6.6424	3.8594	5.9800	4.0216	2.1435	5.0094	5.9847	3.3867	7.8557	6.0871	1.0835	7.1561	7.5249	2.1523	8.3492	7.5802
C16	3.8142	3.9681	4.5185	2.4271	4.9349	4.5706	2.7770	5.9003	5.6457	1.3894	5.3793	5.7165	2.4021	7.0376	6.6064		6.6064	6.6424	1.3923	7.3506	4.0216	3.8594	5.9800	5.9847	2.1435	5.0094	6.0871	3.3867	7.8557	7.5249	1.0835	7.1561	7.5802	2.1523	8.3492
C17	3.8142	3.9681	4.9349	4.5185	2.4271	5.9003	4.5706	2.7770	5.3793	5.6457	1.3894	7.0376	5.7165	2.4021	6.6064	6.6064		7.3506	6.6424	1.3923	5.9800	4.0216	3.8594	5.0094	5.9847	2.1435	7.8557	6.0871	3.3867	7.1561	7.5249	1.0835	8.3492	7.5802	2.1523
C18	4.3378	4.7427	2.8091	5.1604	5.1111	2.4142	5.9316	4.9718	2.4101	5.5897	6.3939	1.3898	6.9319	6.1542	1.3923	6.6424	7.3506		7.2525	7.2525	3.3902	6.0089	4.1792	3.3901	5.3732	6.8062	2.1481	7.6664	6.3835	2.1509	7.1944	8.3415	1.0832	8.1764	8.1859
C19	4.3378	4.7427	5.1111	2.8091	5.1604	4.9718	2.4141	5.9316	6.3939	2.4101	5.5897	6.1542	1.3898	6.9319	7.3506	1.3923	6.6424	7.2525		7.2525	4.1792	3.3902	6.0089	6.8062	3.3901	5.3732	6.3835	2.1481	7.6664	8.3415	2.1509	7.1944	8.1859	1.0832	8.1764
C20	4.3378	4.7427	5.1604	5.1111	2.8091	5.9316	4.9718	2.4141	5.5897	6.3939	2.4101	6.9319	6.1542	1.3898	6.6424	7.3506	1.3923	7.2525	7.2525		6.0089	4.1792	3.3902	5.3732	6.8062	3.3901	7.6664	6.3835	2.1481	7.1944	8.3415	2.1509	8.1764	8.1859	1.0832
H21	2.7800	3.6902	2.1482	2.6310	3.6505	1.0825	2.8660	3.7041	3.3830	3.3042	4.9439	2.1441	3.6661	5.0023	3.8594	4.0216	5.9800	3.3902	4.1792	6.0089		3.0662	3.0662	4.2818	3.7579	5.3337	2.4611	4.3121	5.4179	4.9429	4.8443	6.9650	4.2846	5.0755	7.0079
H22	2.7800	3.6902	3.6505	2.1482	2.6310	3.7041	1.0825	2.8660	4.9439	3.3830	3.3042	5.0023	2.1441	3.6661	5.9800	3.8594	4.0216	6.0089	3.3902	4.1792	3.0662		3.0662	5.3337	4.2818	3.7579	5.4179	2.4611	4.3121	6.9650	4.9429	4.8443	7.0079	4.2846	5.0755
H23	2.7800	3.6902	2.6310	3.6505	2.1482	2.8660	3.7041	1.0825	3.3042	4.9439	3.3830	3.6661	5.0023	2.1441	4.0216	5.9800	3.8594	4.1792	6.0089	3.3902	3.0662	3.0662		3.7579	5.3337	4.2818	4.3121	5.4179	2.4611	4.8443	6.9650	4.9429	5.0755	7.0079	4.2846
H24	2.6994	2.4054	2.1488	4.1059	3.2362	3.3821	5.2350	3.7693	1.0846	4.6063	3.9953	3.8557	6.4831	4.8338	2.1435	5.9847	5.0094	3.3901	6.8062	5.3732	4.2818	5.3337	3.7579		4.1593	4.1593	4.9392	7.3675	5.5094	2.4632	6.5721	5.7829	4.2852	7.8682	6.3377
H25	2.6994	2.4054	3.2362	2.1488	4.1059	3.7693	3.3821	5.2350	3.9953	1.0846	4.6063	4.8338	3.8557	6.4831	5.0094	2.1435	5.9847	5.3732	3.3901	6.8062	3.7579	4.2818	5.3337	4.1593		4.1593	5.5094	4.9392	7.3675	5.7829	2.4632	6.5721	6.3377	4.2852	7.8682
H26	2.6994	2.4054	4.1059	3.2362	2.1488	5.2350	3.7693	3.3821	4.6063	3.9953	1.0846	6.4831	4.8338	3.8557	5.9847	5.0094	2.1435	6.8062	5.3732	3.3901	5.3337	3.7579	4.2818	4.1593	4.1593		7.3675	5.5094	4.9392	6.5721	5.7829	2.4632	7.8682	6.3377	4.2852
H27	4.7114	5.4298	3.4004	4.9608	5.5235	2.1459	5.3252	5.2576	3.8546	5.3879	6.9042	1.0835	6.0286	6.4552	3.3867	6.0871	7.8557	2.1481	6.3835	7.6664	2.4611	5.4179	4.3121	4.9392	5.5094	7.3675		6.5866	6.5866	4.2860	6.6814	8.8963	2.4795	7.1565	8.5955
H28	4.7114	5.4298	5.5235	3.4004	4.9608	5.2576	2.1459	5.3252	6.9042	3.8546	5.3879	6.4552	1.0835	6.0286	7.8557	3.3867	6.0871	7.6664	2.1481	6.3835	4.3121	2.4611	5.4179	7.3675	4.9392	5.5094	6.5866		6.5866	8.8963	4.2860	6.6814	8.5955	2.4795	7.1565
H29	4.7114	5.4298	4.9608	5.5235	3.4004	5.3252	5.2576	2.1459	5.3879	6.9042	3.8546	6.0286	6.4552	1.0835	6.0871	7.8557	3.3867	6.3835	7.6664	2.1481	5.4179	4.3121	2.4611	5.5094	7.3675	4.9392	6.5866	6.5866		6.6815	8.8963	4.2860	7.1565	8.5955	2.4795
H30	4.6677	4.6527	3.4044	5.8786	5.2683	3.8605	6.8999	5.3183	2.1449	6.2671	6.2685	3.3866	8.0606	6.3426	1.0835	7.5249	7.1561	2.1509	8.3415	7.1944	4.9429	6.9650	4.8443	2.4632	5.7829	6.5721	4.2860	8.8963	6.6815		8.0151	8.0151	2.4820	9.3446	8.0750
H31	4.6677	4.6527	5.2683	3.4044	5.8786	5.3183	3.8605	6.8999	6.2685	2.1449	6.2671	6.3426	3.3866	8.0606	7.1561	1.0835	7.5249	7.1944	2.1509	8.3415	4.8443	4.9429	6.9650	6.5721	2.4632	5.7829	6.6814	4.2860	8.8963	8.0151		8.0151	8.0750	2.4820	9.3446
H32	4.6677	4.6527	5.8786	5.2683	3.4044	6.8999	5.3183	3.8605	6.2671	6.2685	2.1449	8.0606	6.3426	3.3866	7.5249	7.1561	1.0835	8.3415	7.1944	2.1509	6.9650	4.8443	4.9429	5.7829	6.5721	2.4632	8.8963	6.6814	4.2860	8.0151	8.0151		9.3446	8.0750	2.4820
H33	5.4209	5.8022	3.8923	6.2131	6.1574	3.3970	6.9463	5.9242	3.3930	6.5861	7.4388	2.1506	7.8943	7.0339	2.1523	7.5802	8.3492	1.0832	8.1859	8.1764	4.2846	7.0079	5.0755	4.2852	6.3377	7.8682	2.4795	8.5955	7.1565	2.4820	8.0750	9.3446		9.0668	9.0668
H34	5.4209	5.8022	6.1574	3.8923	6.2131	5.9242	3.3970	6.9463	7.4388	3.3930	6.5861	7.0339	2.1506	7.8942	8.3492	2.1523	7.5802	8.1764	1.0832	8.1859	5.0755	4.2846	7.0079	7.8682	4.2852	6.3377	7.1565	2.4795	8.5955	9.3446	2.4820	8.0750	9.0668		9.0668
H35	5.4209	5.8022	6.2131	6.1574	3.8923	6.9463	5.9242	3.3970	6.5861	7.4388	3.3930	7.8943	7.0339	2.1506	7.5802	8.3492	2.1523	8.1859	8.1764	1.0832	7.0079	5.0755	4.2846	6.3377	7.8682	4.2852	8.5955	7.1565	2.4795	8.0750	9.3446	2.4820	9.0668	9.0668

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.712	C1	C3	C9	118.977
C1	C4	C7	122.712	C1	C4	C10	118.977
C1	C5	C8	122.712	C1	C5	C11	118.977
H2	C1	C3	105.752	H2	C1	C4	105.752
H2	C1	C5	105.752	C3	C1	C4	112.920
C3	C1	C5	112.920	C3	C6	C12	120.786
C3	C6	H21	119.714	C3	C9	C15	121.077
C3	C9	H24	119.348	C4	C1	C5	112.920
C4	C7	C13	120.786	C4	C7	H22	119.714
C4	C10	C16	121.077	C4	C10	H25	119.348
C5	C8	C14	120.786	C5	C8	H23	119.714
C5	C11	C17	121.077	C5	C11	H26	119.348
C6	C3	C9	118.304	C6	C12	C18	120.346
C6	C12	H27	119.593	C7	C4	C10	118.304
C7	C13	C19	120.346	C7	C13	H28	119.593
C8	C5	C11	118.304	C8	C14	C20	120.346
C8	C14	H29	119.593	C9	C15	C18	120.087
C9	C15	H30	119.796	C10	C16	C19	120.087
C10	C16	H31	119.796	C11	C17	C20	120.087
C11	C17	H32	119.796	C12	C5	H21	26.236
C12	C18	C15	119.398	C12	C18	H33	120.327
C13	C7	H22	119.497	C13	C19	C16	119.398
C13	C19	H34	120.327	C14	C8	H23	119.497
C14	C20	C17	119.398	C14	C20	H35	120.327
C15	C9	H24	119.575	C15	C18	H33	120.274
C16	C10	H25	119.575	C16	C19	H34	120.274
C17	C11	H26	119.575	C17	C20	H35	120.274
C18	C12	H27	120.060	C18	C15	H30	120.116
C19	C13	H28	120.060	C19	C16	H31	120.116
C20	C14	H29	120.060	C20	C17	H32	120.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	H	0.211
3	C	-0.050
4	C	-0.050
5	C	-0.050
6	C	-0.069
7	C	-0.069
8	C	-0.069
9	C	-0.142
10	C	-0.142
11	C	-0.142
12	C	-0.093
13	C	-0.093
14	C	-0.093
15	C	-0.091
16	C	-0.091
17	C	-0.091
18	C	-0.107
19	C	-0.107
20	C	-0.107
21	H	0.136
22	H	0.136
23	H	0.136
24	H	0.110
25	H	0.110
26	H	0.110
27	H	0.107
28	H	0.107
29	H	0.107
30	H	0.107
31	H	0.107
32	H	0.107
33	H	0.109
34	H	0.109
35	H	0.109

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.226	0.000	0.000
y	0.000	-108.226	0.000
z	0.000	0.000	-106.465

Traceless
	x	y	z
x	-0.880	0.000	0.000
y	0.000	-0.880	0.000
z	0.000	0.000	1.761

Polar
3z²-r²	3.522
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	33.324	-0.000	0.000
y	-0.000	33.324	-0.000
z	0.000	-0.000	26.176

<r²> (average value of r²) Å²

<r²>	1404.681
(<r²>)^1/2	37.479

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)