CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-733.897035
Energy at 298.15K
HF Energy	-733.897035
Nuclear repulsion energy	1282.782958

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3085	7.02
2	A	3189	3079	9.14
3	A	3179	3069	35.64
4	A	3169	3059	0.00
5	A	3160	3051	4.86
6	A	3028	2923	8.22
7	A	1648	1591	0.01
8	A	1622	1566	3.45
9	A	1532	1479	0.96
10	A	1483	1432	10.66
11	A	1362	1315	1.82
12	A	1320	1274	0.22
13	A	1211	1169	0.46
14	A	1187	1146	0.01
15	A	1184	1143	0.04
16	A	1111	1072	13.50
17	A	1054	1018	0.16
18	A	1022	987	0.06
19	A	985	951	0.03
20	A	971	937	0.00
21	A	935	902	0.93
22	A	860	831	0.00
23	A	833	804	2.61
24	A	744	719	33.31
25	A	707	683	26.50
26	A	674	651	1.90
27	A	637	615	0.56
28	A	477	461	3.16
29	A	416	401	0.01
30	A	270	261	0.08
31	A	213	206	0.37
32	A	90	87	0.20
33	A	43	42	0.00
34	E	3195	3085	14.80
34	E	3195	3085	14.80
35	E	3189	3078	25.81
35	E	3189	3078	25.80
36	E	3178	3068	8.48
36	E	3178	3068	8.47
37	E	3169	3059	0.16
37	E	3169	3059	0.16
38	E	3160	3051	5.39
38	E	3160	3051	5.39
39	E	1642	1585	13.25
39	E	1642	1585	13.26
40	E	1626	1570	0.46
40	E	1626	1570	0.46
41	E	1531	1478	23.58
41	E	1531	1478	23.59
42	E	1490	1438	3.92
42	E	1490	1438	3.92
43	E	1375	1327	0.05
43	E	1375	1327	0.05
44	E	1348	1301	1.64
44	E	1348	1301	1.64
45	E	1278	1234	1.94
45	E	1278	1234	1.94
46	E	1211	1169	1.25
46	E	1211	1169	1.25
47	E	1205	1164	0.25
47	E	1205	1164	0.25
48	E	1188	1147	0.02
48	E	1188	1147	0.02
49	E	1105	1067	0.59
49	E	1105	1067	0.59
50	E	1056	1019	9.85
50	E	1056	1019	9.85
51	E	1023	988	0.80
51	E	1023	988	0.80
52	E	983	949	0.09
52	E	983	949	0.09
53	E	970	936	0.05
53	E	970	936	0.05
54	E	935	902	1.73
54	E	935	902	1.72
55	E	877	847	1.01
55	E	877	847	1.01
56	E	857	828	0.04
56	E	857	828	0.04
57	E	766	739	30.18
57	E	766	739	30.18
58	E	706	681	40.56
58	E	706	681	40.55
59	E	641	619	2.27
59	E	641	619	2.27
60	E	621	600	14.11
60	E	621	600	14.11
61	E	504	486	4.43
61	E	504	486	4.43
62	E	413	398	0.21
62	E	413	398	0.21
63	E	300	289	0.53
63	E	300	289	0.53
64	E	234	226	0.62
64	E	234	226	0.62
65	E	64	62	0.13
65	E	64	62	0.13
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63621.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 61420.6 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 B3LYP/TZVP

A	B	C
0.01290	0.01290	0.00755

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.731
H2	0.000	0.000	1.825
C3	0.000	1.472	0.318
C4	1.275	-0.736	0.318
C5	-1.275	-0.736	0.318
C6	0.676	1.942	-0.808
C7	1.344	-1.556	-0.808
C8	-2.020	-0.386	-0.808
C9	-0.723	2.389	1.087
C10	2.430	-0.568	1.087
C11	-1.707	-1.820	1.087
C12	0.623	3.289	-1.161
C13	2.537	-2.184	-1.161
C14	-3.160	-1.105	-1.161
C15	-0.775	3.733	0.741
C16	3.620	-1.196	0.741
C17	-2.846	-2.538	0.741
C18	-0.102	4.189	-0.389
C19	3.679	-2.006	-0.389
C20	-3.577	-2.183	-0.389
H21	1.257	1.256	-1.411
H22	0.459	-1.717	-1.411
H23	-1.716	0.461	-1.411
H24	-1.254	2.042	1.967
H25	2.395	0.065	1.967
H26	-1.141	-2.107	1.967
H27	1.156	3.633	-2.039
H28	2.568	-2.818	-2.039
H29	-3.725	-0.815	-2.039
H30	-1.338	4.426	1.355
H31	4.502	-1.054	1.355
H32	-3.164	-3.372	1.355
H33	-0.138	5.237	-0.661
H34	4.604	-2.499	-0.661
H35	-4.466	-2.738	-0.661

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	1.5292	1.5292	1.5292	2.5686	2.5686	2.5686	2.5211	2.5211	2.5211	3.8449	3.8449	3.8449	3.8128	3.8128	3.8128	4.3374	4.3374	4.3374	2.7830	2.7830	2.7830	2.6963	2.6963	2.6963	4.7126	4.7126	4.7126	4.6658	4.6658	4.6658	5.4205	5.4205	5.4205
H2	1.0943		2.1072	2.1072	2.1072	3.3412	3.3412	3.3412	2.6025	2.6025	2.6025	4.4856	4.4856	4.4856	3.9639	3.9639	3.9639	4.7393	4.7393	4.7393	3.6919	3.6919	3.6919	2.4004	2.4004	2.4004	5.4285	5.4285	5.4285	4.6478	4.6478	4.6478	5.7987	5.7987	5.7987
C3	1.5292	2.1072		2.5501	2.5501	1.3948	3.4996	2.9664	1.3982	3.2654	3.7880	2.4236	4.6892	4.3372	2.4272	4.5171	4.9353	2.8090	5.1121	5.1626	2.1485	3.6562	2.6375	2.1488	3.2310	4.1029	3.4001	5.5278	4.9657	3.4046	5.2657	5.8782	3.8922	6.1586	6.2155
C4	1.5292	2.1072	2.5501		2.5501	2.9664	1.3948	3.4996	3.7880	1.3982	3.2654	4.3372	2.4236	4.6892	4.9353	2.4272	4.5171	5.1626	2.8090	5.1121	2.6375	2.1485	3.6562	4.1029	2.1488	3.2310	4.9657	3.4001	5.5278	5.8782	3.4046	5.2657	6.2155	3.8922	6.1586
C5	1.5292	2.1072	2.5501	2.5501		3.4996	2.9664	1.3948	3.2654	3.7880	1.3982	4.6892	4.3372	2.4236	4.5171	4.9353	2.4272	5.1121	5.1626	2.8090	3.6562	2.6375	2.1485	3.2310	4.1029	2.1488	5.5278	4.9657	3.4001	5.2657	5.8782	3.4046	6.1586	6.2155	3.8922
C6	2.5686	3.3412	1.3948	2.9664	3.4996		3.5617	3.5617	2.3979	3.6018	4.8405	1.3931	4.5397	4.9112	2.7775	4.5733	5.9051	2.4145	4.9781	5.9394	1.0826	3.7142	2.8773	3.3820	3.7661	5.2345	2.1460	5.2681	5.3368	3.8609	5.3193	6.9039	3.3972	5.9309	6.9547
C7	2.5686	3.3412	3.4996	1.3948	2.9664	3.5617		3.5617	4.8405	2.3979	3.6018	4.9112	1.3931	4.5397	5.9051	2.7775	4.5733	5.9394	2.4145	4.9781	2.8773	1.0826	3.7142	5.2345	3.3820	3.7661	5.3368	2.1460	5.2681	6.9039	3.8609	5.3193	6.9547	3.3972	5.9309
C8	2.5686	3.3412	2.9664	3.4996	1.3948	3.5617	3.5617		3.6018	4.8405	2.3979	4.5397	4.9112	1.3931	4.5733	5.9051	2.7775	4.9781	5.9394	2.4145	3.7142	2.8773	1.0826	3.7661	5.2345	3.3820	5.2681	5.3368	2.1460	5.3193	6.9039	3.8609	5.9309	6.9547	3.3972
C9	2.5211	2.6025	1.3982	3.7880	3.2654	2.3979	4.8405	3.6018		4.3228	4.3228	2.7706	6.0489	4.8166	1.3892	5.6419	5.3756	2.4097	6.3930	5.5879	3.3833	4.9490	3.3085	1.0846	3.9872	4.6000	3.8541	6.9077	5.3898	2.1449	6.2630	6.2624	3.3927	7.4381	6.5844
C10	2.5211	2.6025	3.2654	1.3982	3.7880	3.6018	2.3979	4.8405	4.3228		4.3228	4.8166	2.7706	6.0489	5.3756	1.3892	5.6419	5.5879	2.4097	6.3930	3.3085	3.3833	4.9490	4.6000	1.0846	3.9872	5.3898	3.8541	6.9077	6.2624	2.1449	6.2630	6.5844	3.3927	7.4381
C11	2.5211	2.6025	3.7880	3.2654	1.3982	4.8405	3.6018	2.3979	4.3228	4.3228		6.0489	4.8166	2.7706	5.6419	5.3756	1.3892	6.3930	5.5879	2.4097	4.9490	3.3085	3.3833	3.9871	4.6000	1.0846	6.9077	5.3898	3.8541	6.2630	6.2624	2.1449	7.4381	6.5844	3.3927
C12	3.8449	4.4856	2.4236	4.3372	4.6892	1.3931	4.9112	4.5397	2.7706	4.8166	6.0489		5.7975	5.7975	2.4021	5.7194	7.0425	1.3898	6.1621	6.9405	2.1443	5.0142	3.6783	3.8552	4.8291	6.4816	1.0835	6.4689	6.0426	3.3866	6.3433	8.0644	2.1505	7.0427	7.9039
C13	3.8449	4.4856	4.6892	2.4236	4.3372	4.5397	1.3931	4.9112	6.0489	2.7706	4.8166	5.7975		5.7975	7.0425	2.4021	5.7194	6.9405	1.3898	6.1621	3.6783	2.1443	5.0142	6.4816	3.8552	4.8291	6.0426	1.0835	6.4689	8.0644	3.3866	6.3433	7.9039	2.1505	7.0427
C14	3.8449	4.4856	4.3372	4.6892	2.4236	4.9112	4.5397	1.3931	4.8166	6.0489	2.7706	5.7975	5.7975		5.7194	7.0425	2.4021	6.1621	6.9405	1.3898	5.0142	3.6783	2.1443	4.8291	6.4816	3.8552	6.4689	6.0426	1.0835	6.3433	8.0644	3.3866	7.0427	7.9039	2.1505
C15	3.8128	3.9639	2.4272	4.9353	4.5171	2.7775	5.9051	4.5733	1.3892	5.3756	5.6419	2.4021	7.0425	5.7194		6.6039	6.6039	1.3923	7.3522	6.6427	3.8600	5.9878	4.0281	2.1431	5.0010	5.9786	3.3867	7.8628	6.0923	1.0835	7.1514	7.5211	2.1524	8.3512	7.5808
C16	3.8128	3.9639	4.5171	2.4272	4.9353	4.5733	2.7775	5.9051	5.6419	1.3892	5.3756	5.7194	2.4021	7.0425	6.6039		6.6039	6.6427	1.3923	7.3522	4.0281	3.8600	5.9878	5.9786	2.1431	5.0010	6.0923	3.3867	7.8628	7.5211	1.0835	7.1514	7.5808	2.1524	8.3512
C17	3.8128	3.9639	4.9353	4.5171	2.4272	5.9051	4.5733	2.7775	5.3756	5.6419	1.3892	7.0425	5.7194	2.4021	6.6039	6.6039		7.3522	6.6427	1.3923	5.9878	4.0281	3.8600	5.0010	5.9786	2.1431	7.8628	6.0923	3.3867	7.1514	7.5211	1.0835	8.3512	7.5808	2.1524
C18	4.3374	4.7393	2.8090	5.1626	5.1121	2.4145	5.9394	4.9781	2.4097	5.5879	6.3930	1.3898	6.9405	6.1621	1.3923	6.6427	7.3522		7.2578	7.2578	3.3905	6.0195	4.1892	3.3896	5.3662	6.8023	2.1481	7.6778	6.3944	2.1509	7.1922	8.3419	1.0832	8.1823	8.1919
C19	4.3374	4.7393	5.1121	2.8090	5.1626	4.9781	2.4145	5.9394	6.3930	2.4097	5.5879	6.1621	1.3898	6.9405	7.3522	1.3923	6.6427	7.2578		7.2578	4.1892	3.3905	6.0195	6.8023	3.3896	5.3662	6.3944	2.1481	7.6778	8.3419	2.1509	7.1922	8.1919	1.0832	8.1823
C20	4.3374	4.7393	5.1626	5.1121	2.8090	5.9394	4.9781	2.4145	5.5879	6.3930	2.4097	6.9405	6.1621	1.3898	6.6427	7.3522	1.3923	7.2578	7.2578		6.0195	4.1892	3.3905	5.3662	6.8023	3.3896	7.6778	6.3944	2.1481	7.1922	8.3419	2.1509	8.1823	8.1919	1.0832
H21	2.7830	3.6919	2.1485	2.6375	3.6562	1.0826	2.8773	3.7142	3.3833	3.3085	4.9490	2.1443	3.6783	5.0142	3.8600	4.0281	5.9878	3.3905	4.1892	6.0195		3.0775	3.0775	4.2820	3.7585	5.3359	2.4610	4.3253	5.4313	4.9434	4.8493	6.9721	4.2848	5.0857	7.0192
H22	2.7830	3.6919	3.6562	2.1485	2.6375	3.7142	1.0826	2.8773	4.9490	3.3833	3.3085	5.0142	2.1443	3.6783	5.9878	3.8600	4.0281	6.0195	3.3905	4.1892	3.0775		3.0775	5.3359	4.2820	3.7585	5.4313	2.4610	4.3253	6.9721	4.9434	4.8493	7.0192	4.2848	5.0857
H23	2.7830	3.6919	2.6375	3.6562	2.1485	2.8773	3.7142	1.0826	3.3085	4.9490	3.3833	3.6783	5.0142	2.1443	4.0281	5.9878	3.8600	4.1892	6.0195	3.3905	3.0775	3.0775		3.7585	5.3359	4.2820	4.3253	5.4313	2.4610	4.8493	6.9721	4.9434	5.0857	7.0192	4.2848
H24	2.6963	2.4004	2.1488	4.1029	3.2310	3.3820	5.2345	3.7661	1.0846	4.6000	3.9871	3.8552	6.4816	4.8291	2.1431	5.9786	5.0010	3.3896	6.8023	5.3662	4.2820	5.3359	3.7585		4.1503	4.1503	4.9387	7.3673	5.5061	2.4629	6.5644	5.7736	4.2848	7.8642	6.3305
H25	2.6963	2.4004	3.2310	2.1488	4.1029	3.7661	3.3820	5.2345	3.9872	1.0846	4.6000	4.8291	3.8552	6.4816	5.0010	2.1431	5.9786	5.3662	3.3896	6.8023	3.7585	4.2820	5.3359	4.1503		4.1503	5.5061	4.9387	7.3673	5.7736	2.4629	6.5644	6.3305	4.2848	7.8642
H26	2.6963	2.4004	4.1029	3.2310	2.1488	5.2345	3.7661	3.3820	4.6000	3.9872	1.0846	6.4816	4.8291	3.8552	5.9786	5.0010	2.1431	6.8023	5.3662	3.3896	5.3359	3.7585	4.2820	4.1503	4.1503		7.3673	5.5061	4.9387	6.5644	5.7736	2.4629	7.8642	6.3305	4.2848
H27	4.7126	5.4285	3.4001	4.9657	5.5278	2.1460	5.3368	5.2681	3.8541	5.3898	6.9077	1.0835	6.0426	6.4689	3.3867	6.0923	7.8628	2.1481	6.3944	7.6778	2.4610	5.4313	4.3253	4.9387	5.5061	7.3673		6.6038	6.6038	4.2861	6.6845	8.9025	2.4793	7.1687	8.6084
H28	4.7126	5.4285	5.5278	3.4001	4.9657	5.2681	2.1460	5.3368	6.9077	3.8541	5.3898	6.4689	1.0835	6.0426	7.8628	3.3867	6.0923	7.6778	2.1481	6.3944	4.3253	2.4610	5.4313	7.3673	4.9387	5.5061	6.6038		6.6038	8.9025	4.2861	6.6845	8.6084	2.4793	7.1687
H29	4.7126	5.4285	4.9657	5.5278	3.4001	5.3368	5.2681	2.1460	5.3898	6.9077	3.8541	6.0426	6.4689	1.0835	6.0923	7.8628	3.3867	6.3944	7.6778	2.1481	5.4313	4.3253	2.4610	5.5061	7.3673	4.9387	6.6038	6.6038		6.6845	8.9025	4.2861	7.1687	8.6084	2.4793
H30	4.6658	4.6478	3.4046	5.8782	5.2657	3.8609	6.9039	5.3193	2.1449	6.2624	6.2630	3.3866	8.0644	6.3433	1.0835	7.5211	7.1514	2.1509	8.3419	7.1922	4.9434	6.9721	4.8493	2.4629	5.7736	6.5644	4.2861	8.9025	6.6845		8.0089	8.0089	2.4822	9.3452	8.0728
H31	4.6658	4.6478	5.2657	3.4046	5.8782	5.3193	3.8609	6.9039	6.2630	2.1449	6.2624	6.3433	3.3866	8.0644	7.1514	1.0835	7.5211	7.1922	2.1509	8.3419	4.8493	4.9434	6.9721	6.5644	2.4629	5.7736	6.6845	4.2861	8.9025	8.0089		8.0089	8.0728	2.4822	9.3452
H32	4.6658	4.6478	5.8782	5.2657	3.4046	6.9039	5.3193	3.8609	6.2624	6.2630	2.1449	8.0644	6.3433	3.3866	7.5211	7.1514	1.0835	8.3419	7.1922	2.1509	6.9721	4.8493	4.9434	5.7736	6.5644	2.4629	8.9025	6.6845	4.2861	8.0089	8.0089		9.3452	8.0728	2.4822
H33	5.4205	5.7987	3.8922	6.2155	6.1586	3.3972	6.9547	5.9309	3.3927	6.5844	7.4381	2.1505	7.9039	7.0427	2.1524	7.5808	8.3512	1.0832	8.1919	8.1823	4.2848	7.0192	5.0857	4.2848	6.3305	7.8642	2.4793	8.6084	7.1687	2.4822	8.0728	9.3452		9.0738	9.0738
H34	5.4205	5.7987	6.1586	3.8922	6.2155	5.9309	3.3972	6.9547	7.4381	3.3927	6.5844	7.0427	2.1505	7.9039	8.3512	2.1524	7.5808	8.1823	1.0832	8.1919	5.0857	4.2848	7.0192	7.8642	4.2848	6.3305	7.1687	2.4793	8.6084	9.3452	2.4822	8.0728	9.0738		9.0738
H35	5.4205	5.7987	6.2155	6.1586	3.8922	6.9547	5.9309	3.3972	6.5844	7.4381	3.3927	7.9039	7.0427	2.1505	7.5808	8.3512	2.1524	8.1919	8.1823	1.0832	7.0192	5.0857	4.2848	6.3305	7.8642	4.2848	8.6084	7.1687	2.4793	8.0728	9.3452	2.4822	9.0738	9.0738

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.844	C1	C3	C9	118.840
C1	C4	C7	122.844	C1	C4	C10	118.840
C1	C5	C8	122.844	C1	C5	C11	118.840
H2	C1	C3	105.676	H2	C1	C4	105.676
H2	C1	C5	105.676	C3	C1	C4	112.985
C3	C1	C5	112.985	C3	C6	C12	120.760
C3	C6	H21	119.741	C3	C9	C15	121.100
C3	C9	H24	119.344	C4	C1	C5	112.985
C4	C7	C13	120.760	C4	C7	H22	119.741
C4	C10	C16	121.100	C4	C10	H25	119.344
C5	C8	C14	120.760	C5	C8	H23	119.741
C5	C11	C17	121.100	C5	C11	H26	119.344
C6	C3	C9	118.309	C6	C12	C18	120.362
C6	C12	H27	119.579	C7	C4	C10	118.309
C7	C13	C19	120.362	C7	C13	H28	119.579
C8	C5	C11	118.309	C8	C14	C20	120.362
C8	C14	H29	119.579	C9	C15	C18	120.068
C9	C15	H30	119.811	C10	C16	C19	120.068
C10	C16	H31	119.811	C11	C17	C20	120.068
C11	C17	H32	119.811	C12	C5	H21	26.230
C12	C18	C15	119.400	C12	C18	H33	120.318
C13	C7	H22	119.496	C13	C19	C16	119.400
C13	C19	H34	120.318	C14	C8	H23	119.496
C14	C20	C17	119.400	C14	C20	H35	120.318
C15	C9	H24	119.556	C15	C18	H33	120.281
C16	C10	H25	119.556	C16	C19	H34	120.281
C17	C11	H26	119.556	C17	C20	H35	120.281
C18	C12	H27	120.058	C18	C15	H30	120.121
C19	C13	H28	120.058	C19	C16	H31	120.121
C20	C14	H29	120.058	C20	C17	H32	120.121

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.268
2	H	0.212
3	C	-0.049
4	C	-0.049
5	C	-0.049
6	C	-0.069
7	C	-0.069
8	C	-0.069
9	C	-0.143
10	C	-0.143
11	C	-0.143
12	C	-0.092
13	C	-0.092
14	C	-0.092
15	C	-0.090
16	C	-0.090
17	C	-0.090
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	0.111
25	H	0.111
26	H	0.111
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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.210	0.000	0.000
y	0.000	-108.210	0.000
z	0.000	0.000	-106.488

Traceless
	x	y	z
x	-0.861	0.000	0.000
y	0.000	-0.861	0.000
z	0.000	0.000	1.721

Polar
3z²-r²	3.443
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	33.335	-0.000	0.000
y	-0.000	33.335	-0.000
z	0.000	-0.000	26.155

<r²> (average value of r²) Å²

<r²>	1405.797
(<r²>)^1/2	37.494

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)