CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-733.809713
Energy at 298.15K
HF Energy	-733.809713
Nuclear repulsion energy	1281.220189

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3083	13.27
2	A	3184	3076	10.90
3	A	3172	3065	62.41
4	A	3161	3055	0.02
5	A	3153	3047	5.28
6	A	3021	2919	11.62
7	A	1653	1597	0.03
8	A	1627	1572	3.60
9	A	1534	1482	1.13
10	A	1484	1434	12.10
11	A	1362	1317	1.84
12	A	1322	1277	0.31
13	A	1210	1170	0.48
14	A	1185	1145	0.03
15	A	1183	1143	0.03
16	A	1109	1072	12.06
17	A	1053	1017	0.12
18	A	1020	985	0.06
19	A	988	954	0.07
20	A	965	932	0.01
21	A	929	898	1.29
22	A	855	827	0.00
23	A	831	803	2.45
24	A	744	719	23.45
25	A	714	690	35.45
26	A	676	653	5.12
27	A	636	614	0.61
28	A	479	462	3.33
29	A	418	404	0.01
30	A	269	260	0.08
31	A	213	206	0.44
32	A	88	85	0.27
33	A	41	40	0.00
34	E	3190	3083	15.37
34	E	3190	3083	15.36
35	E	3183	3076	52.68
35	E	3183	3076	52.66
36	E	3172	3065	15.78
36	E	3172	3065	15.77
37	E	3161	3055	1.09
37	E	3161	3055	1.09
38	E	3153	3047	6.57
38	E	3153	3047	6.57
39	E	1647	1592	11.45
39	E	1647	1592	11.45
40	E	1631	1576	0.52
40	E	1631	1576	0.52
41	E	1533	1481	23.95
41	E	1533	1481	23.96
42	E	1491	1441	4.80
42	E	1491	1441	4.80
43	E	1375	1329	0.12
43	E	1375	1329	0.12
44	E	1351	1306	1.89
44	E	1351	1306	1.88
45	E	1280	1237	2.61
45	E	1280	1237	2.61
46	E	1211	1170	1.08
46	E	1211	1170	1.08
47	E	1206	1166	0.53
47	E	1206	1166	0.53
48	E	1186	1146	0.02
48	E	1186	1146	0.02
49	E	1104	1067	0.50
49	E	1104	1067	0.50
50	E	1055	1019	8.86
50	E	1055	1019	8.86
51	E	1020	986	1.26
51	E	1020	986	1.26
52	E	987	953	0.06
52	E	987	953	0.06
53	E	963	930	0.04
53	E	963	930	0.04
54	E	929	898	2.13
54	E	929	898	2.13
55	E	875	846	0.91
55	E	875	846	0.91
56	E	852	824	0.02
56	E	852	824	0.02
57	E	769	743	20.11
57	E	769	743	20.11
58	E	714	690	48.87
58	E	714	690	48.87
59	E	639	617	3.11
59	E	639	617	3.11
60	E	621	600	16.45
60	E	621	600	16.45
61	E	506	489	4.54
61	E	506	489	4.54
62	E	415	401	0.18
62	E	415	401	0.18
63	E	299	289	0.53
63	E	299	289	0.53
64	E	233	225	0.64
64	E	233	225	0.64
65	E	63	61	0.16
65	E	63	61	0.16
66	E	28	27	0.04
66	E	28	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63574.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 61432.4 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/6-311G*

A	B	C
0.01289	0.01289	0.00753

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.000	0.000	1.832
C3	0.000	1.474	0.321
C4	1.276	-0.737	0.321
C5	-1.276	-0.737	0.321
C6	0.688	1.945	-0.800
C7	1.340	-1.569	-0.800
C8	-2.029	-0.376	-0.800
C9	-0.738	2.390	1.081
C10	2.439	-0.556	1.081
C11	-1.701	-1.834	1.081
C12	0.635	3.293	-1.155
C13	2.535	-2.196	-1.155
C14	-3.169	-1.097	-1.155
C15	-0.791	3.736	0.731
C16	3.631	-1.183	0.731
C17	-2.840	-2.553	0.731
C18	-0.104	4.193	-0.393
C19	3.683	-2.007	-0.393
C20	-3.579	-2.186	-0.393
H21	1.280	1.259	-1.395
H22	0.450	-1.738	-1.395
H23	-1.730	0.479	-1.395
H24	-1.281	2.042	1.955
H25	2.409	0.089	1.955
H26	-1.127	-2.130	1.955
H27	1.179	3.639	-2.029
H28	2.562	-2.840	-2.029
H29	-3.741	-0.798	-2.029
H30	-1.366	4.428	1.338
H31	4.518	-1.031	1.338
H32	-3.152	-3.397	1.338
H33	-0.141	5.243	-0.667
H34	4.611	-2.499	-0.667
H35	-4.470	-2.743	-0.667

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		1.0964	1.5310	1.5310	1.5310	2.5720	2.5720	2.5720	2.5251	2.5251	2.5251	3.8503	3.8503	3.8503	3.8184	3.8184	3.8184	4.3435	4.3435	4.3435	2.7866	2.7866	2.7866	2.7010	2.7010	2.7010	4.7196	4.7196	4.7196	4.6733	4.6733	4.6733	5.4288	5.4288	5.4288
H2	1.0964		2.1109	2.1109	2.1109	3.3443	3.3443	3.3443	2.6119	2.6119	2.6119	4.4916	4.4916	4.4916	3.9741	3.9741	3.9741	4.7480	4.7480	4.7480	3.6933	3.6933	3.6933	2.4135	2.4135	2.4135	5.4351	5.4351	5.4351	4.6607	4.6607	4.6607	5.8095	5.8095	5.8095
C3	1.5310	2.1109		2.5526	2.5526	1.3972	3.5084	2.9656	1.4004	3.2627	3.7963	2.4276	4.6983	4.3397	2.4310	4.5174	4.9442	2.8133	5.1175	5.1690	2.1520	3.6695	2.6321	2.1524	3.2231	4.1146	3.4059	5.5405	4.9678	3.4102	5.2652	5.8903	3.8987	6.1660	6.2240
C4	1.5310	2.1109	2.5526		2.5526	2.9656	1.3972	3.5084	3.7963	1.4004	3.2627	4.3397	2.4276	4.6983	4.9442	2.4310	4.5174	5.1690	2.8133	5.1175	2.6321	2.1520	3.6695	4.1146	2.1524	3.2231	4.9678	3.4059	5.5405	5.8903	3.4102	5.2652	6.2240	3.8987	6.1660
C5	1.5310	2.1109	2.5526	2.5526		3.5084	2.9656	1.3972	3.2627	3.7963	1.4004	4.6983	4.3397	2.4276	4.5174	4.9442	2.4310	5.1175	5.1690	2.8133	3.6695	2.6321	2.1520	3.2231	4.1146	2.1524	5.5405	4.9678	3.4059	5.2652	5.8903	3.4102	6.1660	6.2240	3.8987
C6	2.5720	3.3443	1.3972	2.9656	3.5084		3.5737	3.5737	2.4016	3.5855	4.8504	1.3953	4.5482	4.9256	2.7817	4.5589	5.9178	2.4180	4.9750	5.9538	1.0845	3.7387	2.8900	3.3876	3.7406	5.2434	2.1495	5.2840	5.3529	3.8673	5.3004	6.9179	3.4027	5.9292	6.9716
C7	2.5720	3.3443	3.5084	1.3972	2.9656	3.5737		3.5737	4.8504	2.4016	3.5855	4.9256	1.3953	4.5482	5.9178	2.7817	4.5589	5.9538	2.4180	4.9750	2.8900	1.0845	3.7387	5.2434	3.3876	3.7406	5.3529	2.1495	5.2840	6.9179	3.8673	5.3004	6.9716	3.4027	5.9292
C8	2.5720	3.3443	2.9656	3.5084	1.3972	3.5737	3.5737		3.5855	4.8504	2.4016	4.5482	4.9256	1.3953	4.5589	5.9178	2.7817	4.9750	5.9538	2.4180	3.7387	2.8900	1.0845	3.7406	5.2434	3.3876	5.2840	5.3529	2.1495	5.3004	6.9179	3.8673	5.9292	6.9716	3.4027
C9	2.5251	2.6119	1.4004	3.7963	3.2627	2.4016	4.8504	3.5855		4.3326	4.3326	2.7748	6.0617	4.8033	1.3911	5.6543	5.3826	2.4131	6.4069	5.5848	3.3886	4.9582	3.2810	1.0866	3.9951	4.6208	3.8604	6.9221	5.3716	2.1483	6.2767	6.2761	3.3981	7.4544	6.5827
C10	2.5251	2.6119	3.2627	1.4004	3.7963	3.5855	2.4016	4.8504	4.3326		4.3326	4.8033	2.7748	6.0617	5.3827	1.3911	5.6543	5.5848	2.4131	6.4069	3.2810	3.3886	4.9582	4.6208	1.0866	3.9951	5.3716	3.8604	6.9221	6.2761	2.1483	6.2767	6.5827	3.3981	7.4544
C11	2.5251	2.6119	3.7963	3.2627	1.4004	4.8504	3.5855	2.4016	4.3326	4.3326		6.0617	4.8033	2.7748	5.6543	5.3827	1.3911	6.4069	5.5848	2.4131	4.9582	3.2810	3.3886	3.9951	4.6208	1.0866	6.9221	5.3716	3.8604	6.2767	6.2761	2.1483	7.4544	6.5827	3.3981
C12	3.8503	4.4916	2.4276	4.3397	4.6983	1.3953	4.9256	4.5482	2.7748	4.8033	6.0617		5.8090	5.8090	2.4057	5.7068	7.0573	1.3918	6.1613	6.9547	2.1478	5.0405	3.6835	3.8614	4.8049	6.4957	1.0857	6.4881	6.0539	3.3923	6.3242	8.0819	2.1541	7.0427	7.9204
C13	3.8503	4.4916	4.6983	2.4276	4.3397	4.5482	1.3953	4.9256	6.0617	2.7748	4.8033	5.8090		5.8090	7.0573	2.4057	5.7068	6.9547	1.3918	6.1613	3.6835	2.1478	5.0405	6.4957	3.8614	4.8049	6.0539	1.0857	6.4881	8.0819	3.3923	6.3242	7.9204	2.1541	7.0427
C14	3.8503	4.4916	4.3397	4.6983	2.4276	4.9256	4.5482	1.3953	4.8033	6.0617	2.7748	5.8090	5.8090		5.7068	7.0573	2.4057	6.1613	6.9547	1.3918	5.0405	3.6835	2.1478	4.8049	6.4957	3.8614	6.4881	6.0539	1.0857	6.3242	8.0819	3.3923	7.0427	7.9204	2.1541
C15	3.8184	3.9741	2.4310	4.9442	4.5174	2.7817	5.9178	4.5589	1.3911	5.3827	5.6543	2.4057	7.0573	5.7068		6.6137	6.6137	1.3944	7.3658	6.6414	3.8660	6.0020	4.0006	2.1465	5.0034	6.0017	3.3923	7.8805	6.0726	1.0856	7.1608	7.5379	2.1560	8.3670	7.5804
C16	3.8184	3.9741	4.5174	2.4310	4.9442	4.5589	2.7817	5.9178	5.6543	1.3911	5.3827	5.7068	2.4057	7.0573	6.6137		6.6137	6.6414	1.3944	7.3658	4.0006	3.8660	6.0020	6.0017	2.1465	5.0034	6.0726	3.3923	7.8805	7.5379	1.0856	7.1608	7.5804	2.1560	8.3670
C17	3.8184	3.9741	4.9442	4.5174	2.4310	5.9178	4.5589	2.7817	5.3826	5.6543	1.3911	7.0573	5.7068	2.4057	6.6137	6.6137		7.3658	6.6414	1.3944	6.0020	4.0006	3.8660	5.0034	6.0017	2.1465	7.8805	6.0726	3.3923	7.1608	7.5379	1.0856	8.3670	7.5804	2.1560
C18	4.3435	4.7480	2.8133	5.1690	5.1175	2.4180	5.9538	4.9750	2.4131	5.5848	6.4069	1.3918	6.9547	6.1613	1.3944	6.6414	7.3658		7.2648	7.2648	3.3957	6.0409	4.1762	3.3949	5.3542	6.8223	2.1518	7.6975	6.3890	2.1547	7.1868	8.3605	1.0854	8.1909	8.2005
C19	4.3435	4.7480	5.1175	2.8133	5.1690	4.9750	2.4180	5.9538	6.4069	2.4131	5.5848	6.1613	1.3918	6.9547	7.3658	1.3944	6.6414	7.2648		7.2648	4.1762	3.3957	6.0409	6.8223	3.3949	5.3542	6.3890	2.1518	7.6975	8.3605	2.1547	7.1868	8.2005	1.0854	8.1909
C20	4.3435	4.7480	5.1690	5.1175	2.8133	5.9538	4.9750	2.4180	5.5848	6.4069	2.4131	6.9547	6.1613	1.3918	6.6414	7.3658	1.3944	7.2648	7.2648		6.0409	4.1762	3.3957	5.3542	6.8223	3.3949	7.6975	6.3890	2.1518	7.1868	8.3605	2.1547	8.1909	8.2005	1.0854
H21	2.7866	3.6933	2.1520	2.6321	3.6695	1.0845	2.8900	3.7387	3.3886	3.2810	4.9582	2.1478	3.6835	5.0405	3.8660	4.0006	6.0020	3.3957	4.1762	6.0409		3.1100	3.1100	4.2891	3.7233	5.3391	2.4650	4.3412	5.4631	4.9516	4.8161	6.9853	4.2919	5.0739	7.0435
H22	2.7866	3.6933	3.6695	2.1520	2.6321	3.7387	1.0845	2.8900	4.9582	3.3886	3.2810	5.0405	2.1478	3.6835	6.0020	3.8660	4.0006	6.0409	3.3957	4.1762	3.1100		3.1100	5.3391	4.2891	3.7233	5.4631	2.4650	4.3412	6.9853	4.9516	4.8161	7.0435	4.2919	5.0739
H23	2.7866	3.6933	2.6321	3.6695	2.1520	2.8900	3.7387	1.0845	3.2810	4.9582	3.3886	3.6835	5.0405	2.1478	4.0006	6.0020	3.8660	4.1762	6.0409	3.3957	3.1100	3.1100		3.7233	5.3391	4.2891	4.3412	5.4631	2.4650	4.8161	6.9853	4.9516	5.0739	7.0435	4.2919
H24	2.7010	2.4135	2.1524	4.1146	3.2231	3.3876	5.2434	3.7406	1.0866	4.6208	3.9951	3.8614	6.4957	4.8049	2.1465	6.0017	5.0034	3.3949	6.8223	5.3542	4.2891	5.3391	3.7233		4.1749	4.1749	4.9470	7.3805	5.4758	2.4668	6.5922	5.7846	4.2919	7.8872	6.3193
H25	2.7010	2.4135	3.2231	2.1524	4.1146	3.7406	3.3876	5.2434	3.9951	1.0866	4.6208	4.8049	3.8614	6.4957	5.0034	2.1465	6.0017	5.3542	3.3949	6.8223	3.7233	4.2891	5.3391	4.1749		4.1749	5.4758	4.9470	7.3805	5.7846	2.4668	6.5922	6.3193	4.2919	7.8872
H26	2.7010	2.4135	4.1146	3.2231	2.1524	5.2434	3.7406	3.3876	4.6208	3.9951	1.0866	6.4957	4.8049	3.8614	6.0017	5.0034	2.1465	6.8223	5.3542	3.3949	5.3391	3.7233	4.2891	4.1749	4.1749		7.3805	5.4758	4.9470	6.5922	5.7846	2.4668	7.8872	6.3193	4.2919
H27	4.7196	5.4351	3.4059	4.9678	5.5405	2.1495	5.3529	5.2840	3.8604	5.3716	6.9221	1.0857	6.0539	6.4881	3.3923	6.0726	7.8805	2.1518	6.3890	7.6975	2.4650	5.4631	4.3412	4.9470	5.4758	7.3805		6.6249	6.6249	4.2936	6.6554	8.9217	2.4837	7.1631	8.6308
H28	4.7196	5.4351	5.5405	3.4059	4.9678	5.2840	2.1495	5.3529	6.9221	3.8604	5.3716	6.4881	1.0857	6.0539	7.8805	3.3923	6.0726	7.6975	2.1518	6.3890	4.3412	2.4650	5.4631	7.3805	4.9470	5.4758	6.6249		6.6249	8.9217	4.2936	6.6554	8.6308	2.4837	7.1631
H29	4.7196	5.4351	4.9678	5.5405	3.4059	5.3529	5.2840	2.1495	5.3716	6.9221	3.8604	6.0539	6.4881	1.0857	6.0726	7.8805	3.3923	6.3890	7.6975	2.1518	5.4631	4.3412	2.4650	5.4758	7.3805	4.9470	6.6249	6.6249		6.6554	8.9217	4.2936	7.1631	8.6308	2.4837
H30	4.6733	4.6607	3.4102	5.8903	5.2652	3.8673	6.9179	5.3004	2.1483	6.2761	6.2767	3.3923	8.0819	6.3242	1.0856	7.5379	7.1608	2.1547	8.3605	7.1868	4.9516	6.9853	4.8161	2.4668	5.7846	6.5922	4.2936	8.9217	6.6554		8.0269	8.0269	2.4865	9.3666	8.0674
H31	4.6733	4.6607	5.2652	3.4102	5.8903	5.3004	3.8673	6.9179	6.2767	2.1483	6.2761	6.3242	3.3923	8.0819	7.1608	1.0856	7.5379	7.1868	2.1547	8.3605	4.8161	4.9516	6.9853	6.5922	2.4668	5.7846	6.6554	4.2936	8.9217	8.0269		8.0269	8.0674	2.4865	9.3666
H32	4.6733	4.6607	5.8903	5.2652	3.4102	6.9179	5.3004	3.8673	6.2761	6.2767	2.1483	8.0819	6.3242	3.3923	7.5379	7.1608	1.0856	8.3605	7.1868	2.1547	6.9853	4.8161	4.9516	5.7846	6.5922	2.4668	8.9217	6.6554	4.2936	8.0269	8.0269		9.3666	8.0674	2.4865
H33	5.4288	5.8095	3.8987	6.2240	6.1660	3.4027	6.9716	5.9292	3.3981	6.5827	7.4544	2.1541	7.9204	7.0427	2.1560	7.5804	8.3670	1.0854	8.2005	8.1909	4.2919	7.0435	5.0739	4.2919	6.3193	7.8872	2.4837	8.6308	7.1631	2.4865	8.0674	9.3666		9.0837	9.0837
H34	5.4288	5.8095	6.1660	3.8987	6.2240	5.9292	3.4027	6.9716	7.4544	3.3981	6.5827	7.0427	2.1541	7.9204	8.3670	2.1560	7.5804	8.1909	1.0854	8.2005	5.0739	4.2919	7.0435	7.8872	4.2919	6.3193	7.1631	2.4837	8.6308	9.3666	2.4865	8.0674	9.0837		9.0837
H35	5.4288	5.8095	6.2240	6.1660	3.8987	6.9716	5.9292	3.4027	6.5827	7.4544	3.3981	7.9204	7.0427	2.1541	7.5804	8.3670	2.1560	8.2005	8.1909	1.0854	7.0435	5.0739	4.2919	6.3193	7.8872	4.2919	8.6308	7.1631	2.4837	8.0674	9.3666	2.4865	9.0837	9.0837

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.822	C1	C3	C9	118.879
C1	C4	C7	122.822	C1	C4	C10	118.879
C1	C5	C8	122.822	C1	C5	C11	118.879
H2	C1	C3	105.719	H2	C1	C4	105.719
H2	C1	C5	105.719	C3	C1	C4	112.949
C3	C1	C5	112.949	C3	C6	C12	120.763
C3	C6	H21	119.731	C3	C9	C15	121.112
C3	C9	H24	119.333	C4	C1	C5	112.949
C4	C7	C13	120.763	C4	C7	H22	119.731
C4	C10	C16	121.112	C4	C10	H25	119.333
C5	C8	C14	120.763	C5	C8	H23	119.731
C5	C11	C17	121.112	C5	C11	H26	119.333
C6	C3	C9	118.291	C6	C12	C18	120.357
C6	C12	H27	119.566	C7	C4	C10	118.291
C7	C13	C19	120.357	C7	C13	H28	119.566
C8	C5	C11	118.291	C8	C14	C20	120.357
C8	C14	H29	119.566	C9	C15	C18	120.065
C9	C15	H30	119.805	C10	C16	C19	120.065
C10	C16	H31	119.805	C11	C17	C20	120.065
C11	C17	H32	119.805	C12	C5	H21	26.246
C12	C18	C15	119.411	C12	C18	H33	120.315
C13	C7	H22	119.502	C13	C19	C16	119.411
C13	C19	H34	120.315	C14	C8	H23	119.502
C14	C20	C17	119.411	C14	C20	H35	120.315
C15	C9	H24	119.554	C15	C18	H33	120.273
C16	C10	H25	119.554	C16	C19	H34	120.273
C17	C11	H26	119.554	C17	C20	H35	120.273
C18	C12	H27	120.076	C18	C15	H30	120.129
C19	C13	H28	120.076	C19	C16	H31	120.129
C20	C14	H29	120.076	C20	C17	H32	120.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	H	0.237
3	C	0.036
4	C	0.036
5	C	0.036
6	C	-0.203
7	C	-0.203
8	C	-0.203
9	C	-0.180
10	C	-0.180
11	C	-0.180
12	C	-0.190
13	C	-0.190
14	C	-0.190
15	C	-0.189
16	C	-0.189
17	C	-0.189
18	C	-0.190
19	C	-0.190
20	C	-0.190
21	H	0.209
22	H	0.209
23	H	0.209
24	H	0.188
25	H	0.188
26	H	0.188
27	H	0.191
28	H	0.191
29	H	0.191
30	H	0.191
31	H	0.191
32	H	0.191
33	H	0.191
34	H	0.191
35	H	0.191

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	0.033	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.937	0.000	0.000
y	0.000	-106.937	0.000
z	0.000	0.000	-105.881

Traceless
	x	y	z
x	-0.528	0.000	0.000
y	0.000	-0.528	0.000
z	0.000	0.000	1.055

Polar
3z²-r²	2.110
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	31.523	-0.000	0.000
y	-0.000	31.522	0.000
z	0.000	0.000	24.307

<r²> (average value of r²) Å²

<r²>	1408.209
(<r²>)^1/2	37.526

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)