CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-116.989612
Energy at 298.15K
HF Energy	-116.989612
Nuclear repulsion energy	631.819703

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3082	18.18
2	A	3172	3075	9.08
3	A	3160	3064	72.77
4	A	3150	3054	0.07
5	A	3141	3044	9.18
6	A	3010	2918	14.44
7	A	1629	1579	0.02
8	A	1603	1554	3.48
9	A	1513	1467	0.77
10	A	1462	1417	9.80
11	A	1341	1300	1.83
12	A	1303	1263	0.27
13	A	1194	1157	0.44
14	A	1167	1131	0.06
15	A	1164	1129	0.01
16	A	1091	1057	11.89
17	A	1034	1002	0.09
18	A	1000	969	0.07
19	A	993	963	0.15
20	A	972	942	0.02
21	A	940	911	1.73
22	A	870	843	0.01
23	A	831	805	5.26
24	A	744	722	41.46
25	A	713	691	18.52
26	A	663	643	2.22
27	A	621	602	0.39
28	A	477	462	2.35
29	A	418	405	0.02
30	A	264	256	0.10
31	A	212	205	0.38
32	A	87	85	0.20
33	A	45	44	0.00
34	E	3179	3082	14.66
34	E	3179	3082	14.65
35	E	3172	3075	65.14
35	E	3172	3075	65.09
36	E	3160	3063	16.34
36	E	3160	3063	16.33
37	E	3150	3053	0.50
37	E	3150	3053	0.50
38	E	3140	3044	8.35
38	E	3140	3044	8.34
39	E	1623	1574	13.75
39	E	1623	1574	13.76
40	E	1607	1558	0.66
40	E	1607	1558	0.66
41	E	1513	1467	19.86
41	E	1513	1467	19.86
42	E	1470	1425	4.43
42	E	1470	1425	4.43
43	E	1361	1319	0.86
43	E	1361	1319	0.86
44	E	1334	1293	2.34
44	E	1334	1293	2.33
45	E	1273	1234	2.80
45	E	1273	1234	2.80
46	E	1196	1160	0.40
46	E	1196	1160	0.41
47	E	1191	1155	0.93
47	E	1191	1155	0.93
48	E	1165	1129	0.03
48	E	1165	1129	0.03
49	E	1086	1053	0.46
49	E	1086	1053	0.46
50	E	1036	1004	8.78
50	E	1036	1004	8.79
51	E	1001	970	0.99
51	E	1001	970	0.99
52	E	991	961	0.18
52	E	991	961	0.18
53	E	969	939	0.06
53	E	969	939	0.06
54	E	936	907	2.24
54	E	936	907	2.24
55	E	867	840	0.41
55	E	867	840	0.41
56	E	863	837	1.23
56	E	863	837	1.23
57	E	771	747	37.46
57	E	771	747	37.47
58	E	712	690	38.62
58	E	712	690	38.62
59	E	624	605	3.55
59	E	624	605	3.55
60	E	608	590	14.53
60	E	608	590	14.53
61	E	499	484	3.06
61	E	499	484	3.06
62	E	413	400	0.23
62	E	413	400	0.23
63	E	294	285	0.52
63	E	294	285	0.52
64	E	231	224	0.65
64	E	231	224	0.65
65	E	63	61	0.13
65	E	63	61	0.13
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63107.9 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 61176.8 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-121G*

A	B	C
0.01270	0.01270	0.00744

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.745
H2	0.000	0.000	1.845
C3	0.000	1.483	0.326
C4	1.284	-0.741	0.326
C5	-1.284	-0.741	0.326
C6	0.680	1.953	-0.813
C7	1.351	-1.566	-0.813
C8	-2.031	-0.387	-0.813
C9	-0.733	2.407	1.099
C10	2.451	-0.569	1.099
C11	-1.718	-1.838	1.099
C12	0.624	3.311	-1.175
C13	2.556	-2.196	-1.175
C14	-3.180	-1.115	-1.175
C15	-0.789	3.764	0.745
C16	3.655	-1.198	0.745
C17	-2.865	-2.566	0.745
C18	-0.110	4.223	-0.398
C19	3.712	-2.016	-0.398
C20	-3.602	-2.207	-0.398
H21	1.265	1.262	-1.416
H22	0.460	-1.727	-1.416
H23	-1.725	0.465	-1.416
H24	-1.267	2.060	1.984
H25	2.418	0.067	1.984
H26	-1.151	-2.128	1.984
H27	1.160	3.654	-2.059
H28	2.585	-2.832	-2.059
H29	-3.744	-0.822	-2.059
H30	-1.359	4.460	1.360
H31	4.542	-1.054	1.360
H32	-3.184	-3.407	1.360
H33	-0.149	5.275	-0.676
H34	4.643	-2.508	-0.676
H35	-4.494	-2.767	-0.676

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		1.1001	1.5407	1.5407	1.5407	2.5889	2.5889	2.5889	2.5413	2.5413	2.5413	3.8780	3.8780	3.8780	3.8460	3.8460	3.8460	4.3759	4.3759	4.3759	2.8042	2.8042	2.8042	2.7178	2.7178	2.7178	4.7497	4.7497	4.7497	4.7031	4.7031	4.7031	5.4652	5.4652	5.4652
H2	1.1001		2.1226	2.1226	2.1226	3.3675	3.3675	3.3675	2.6247	2.6247	2.6247	4.5246	4.5246	4.5246	4.0002	4.0002	4.0002	4.7827	4.7827	4.7827	3.7187	3.7187	3.7187	2.4228	2.4228	2.4228	5.4717	5.4717	5.4717	4.6878	4.6878	4.6878	5.8484	5.8484	5.8484
C3	1.5407	2.1226		2.5682	2.5682	1.4074	3.5234	2.9866	1.4106	3.2889	3.8184	2.4465	4.7241	4.3718	2.4502	4.5519	4.9774	2.8361	5.1521	5.2066	2.1647	3.6808	2.6548	2.1654	3.2555	4.1362	3.4277	5.5661	5.0024	3.4324	5.3041	5.9255	3.9254	6.2041	6.2656
C4	1.5407	2.1226	2.5682		2.5682	2.9866	1.4074	3.5234	3.8184	1.4106	3.2888	4.3718	2.4465	4.7241	4.9774	2.4502	4.5519	5.2066	2.8361	5.1521	2.6548	2.1647	3.6808	4.1362	2.1654	3.2555	5.0024	3.4277	5.5661	5.9255	3.4324	5.3041	6.2656	3.9254	6.2041
C5	1.5407	2.1226	2.5682	2.5682		3.5234	2.9866	1.4074	3.2889	3.8184	1.4106	4.7241	4.3718	2.4465	4.5519	4.9774	2.4502	5.1521	5.2066	2.8361	3.6808	2.6548	2.1647	3.2555	4.1362	2.1654	5.5661	5.0024	3.4277	5.3041	5.9255	3.4324	6.2041	6.2656	3.9254
C6	2.5889	3.3675	1.4074	2.9866	3.5234		3.5816	3.5816	2.4207	3.6266	4.8767	1.4072	4.5674	4.9441	2.8050	4.6047	5.9509	2.4390	5.0114	5.9840	1.0881	3.7351	2.8921	3.4100	3.7943	5.2749	2.1628	5.2980	5.3696	3.8945	5.3548	6.9552	3.4272	5.9686	7.0047
C7	2.5889	3.3675	3.5234	1.4074	2.9866	3.5816		3.5816	4.8767	2.4207	3.6266	4.9441	1.4072	4.5674	5.9509	2.8050	4.6047	5.9840	2.4390	5.0114	2.8921	1.0881	3.7351	5.2749	3.4100	3.7943	5.3696	2.1628	5.2980	6.9552	3.8945	5.3548	7.0047	3.4272	5.9686
C8	2.5889	3.3675	2.9866	3.5234	1.4074	3.5816	3.5816		3.6266	4.8767	2.4207	4.5674	4.9441	1.4072	4.6047	5.9509	2.8050	5.0114	5.9840	2.4390	3.7351	2.8921	1.0881	3.7943	5.2749	3.4100	5.2980	5.3696	2.1628	5.3548	6.9552	3.8945	5.9686	7.0047	3.4272
C9	2.5413	2.6247	1.4106	3.8184	3.2889	2.4207	4.8767	3.6266		4.3587	4.3587	2.7978	6.0973	4.8547	1.4033	5.6900	5.4226	2.4341	6.4470	5.6358	3.4107	4.9841	3.3295	1.0906	4.0231	4.6395	3.8873	6.9589	5.4293	2.1620	6.3144	6.3150	3.4227	7.4977	6.6384
C10	2.5413	2.6247	3.2889	1.4106	3.8184	3.6266	2.4207	4.8767	4.3587		4.3587	4.8547	2.7978	6.0973	5.4226	1.4033	5.6900	5.6358	2.4341	6.4470	3.3295	3.4107	4.9841	4.6395	1.0906	4.0231	5.4293	3.8873	6.9589	6.3150	2.1620	6.3144	6.6384	3.4227	7.4977
C11	2.5413	2.6247	3.8184	3.2888	1.4106	4.8767	3.6266	2.4207	4.3587	4.3587		6.0973	4.8547	2.7978	5.6900	5.4226	1.4033	6.4470	5.6358	2.4341	4.9841	3.3295	3.4107	4.0231	4.6395	1.0906	6.9589	5.4293	3.8873	6.3144	6.3150	2.1620	7.4977	6.6384	3.4227
C12	3.8780	4.5246	2.4465	4.3718	4.7241	1.4072	4.9441	4.5674	2.7978	4.8547	6.0973		5.8365	5.8365	2.4263	5.7627	7.0992	1.4041	6.2065	6.9934	2.1614	5.0467	3.6986	3.8884	4.8702	6.5353	1.0896	6.5087	6.0790	3.4168	6.3899	8.1275	2.1687	7.0904	7.9616
C13	3.8780	4.5246	4.7241	2.4465	4.3718	4.5674	1.4072	4.9441	6.0973	2.7978	4.8547	5.8365		5.8365	7.0992	2.4263	5.7627	6.9934	1.4041	6.2065	3.6986	2.1614	5.0467	6.5353	3.8884	4.8702	6.0790	1.0896	6.5087	8.1275	3.4168	6.3899	7.9616	2.1687	7.0904
C14	3.8780	4.5246	4.3718	4.7241	2.4465	4.9441	4.5674	1.4072	4.8547	6.0973	2.7978	5.8365	5.8365		5.7627	7.0992	2.4263	6.2065	6.9934	1.4041	5.0467	3.6986	2.1614	4.8702	6.5353	3.8884	6.5087	6.0790	1.0896	6.3899	8.1275	3.4168	7.0904	7.9616	2.1687
C15	3.8460	4.0002	2.4502	4.9774	4.5519	2.8050	5.9509	4.6047	1.4033	5.4226	5.6900	2.4263	7.0992	5.7627		6.6615	6.6615	1.4067	7.4148	6.6982	3.8930	6.0317	4.0535	2.1604	5.0485	6.0315	3.4169	7.9214	6.1346	1.0896	7.2121	7.5850	2.1706	8.4187	7.6417
C16	3.8460	4.0002	4.5519	2.4502	4.9774	4.6047	2.8050	5.9509	5.6900	1.4033	5.4226	5.7627	2.4263	7.0992	6.6615		6.6615	6.6982	1.4067	7.4148	4.0535	3.8930	6.0317	6.0315	2.1604	5.0485	6.1346	3.4169	7.9214	7.5850	1.0896	7.2121	7.6417	2.1706	8.4187
C17	3.8460	4.0002	4.9774	4.5519	2.4502	5.9509	4.6047	2.8050	5.4226	5.6900	1.4033	7.0992	5.7627	2.4263	6.6615	6.6615		7.4148	6.6982	1.4067	6.0317	4.0535	3.8930	5.0485	6.0315	2.1604	7.9214	6.1346	3.4169	7.2121	7.5850	1.0896	8.4187	7.6417	2.1706
C18	4.3759	4.7827	2.8361	5.2066	5.1521	2.4390	5.9840	5.0114	2.4341	5.6358	6.4470	1.4041	6.9934	6.2065	1.4067	6.6982	7.4148		7.3162	7.3162	3.4198	6.0627	4.2148	3.4192	5.4158	6.8618	2.1667	7.7317	6.4359	2.1696	7.2507	8.4110	1.0893	8.2447	8.2552
C19	4.3759	4.7827	5.1521	2.8361	5.2066	5.0114	2.4390	5.9840	6.4470	2.4341	5.6358	6.2065	1.4041	6.9934	7.4148	1.4067	6.6982	7.3162		7.3162	4.2148	3.4198	6.0627	6.8618	3.4192	5.4158	6.4359	2.1667	7.7317	8.4110	2.1696	7.2507	8.2552	1.0893	8.2447
C20	4.3759	4.7827	5.2066	5.1521	2.8361	5.9840	5.0114	2.4390	5.6358	6.4470	2.4341	6.9934	6.2065	1.4041	6.6982	7.4148	1.4067	7.3162	7.3162		6.0627	4.2148	3.4198	5.4158	6.8618	3.4192	7.7317	6.4359	2.1667	7.2507	8.4110	2.1696	8.2447	8.2552	1.0893
H21	2.8042	3.7187	2.1647	2.6548	3.6808	1.0881	2.8921	3.7351	3.4107	3.3295	4.9841	2.1614	3.6986	5.0467	3.8930	4.0535	6.0317	3.4198	4.2148	6.0627		3.0951	3.0951	4.3145	3.7837	5.3747	2.4794	4.3483	5.4641	4.9825	4.8791	7.0211	4.3195	5.1157	7.0674
H22	2.8042	3.7187	3.6808	2.1647	2.6548	3.7351	1.0881	2.8921	4.9841	3.4107	3.3295	5.0467	2.1614	3.6986	6.0317	3.8930	4.0535	6.0627	3.4198	4.2148	3.0951		3.0951	5.3747	4.3145	3.7837	5.4641	2.4794	4.3483	7.0211	4.9825	4.8791	7.0674	4.3195	5.1157
H23	2.8042	3.7187	2.6548	3.6808	2.1647	2.8921	3.7351	1.0881	3.3295	4.9841	3.4107	3.6986	5.0467	2.1614	4.0535	6.0317	3.8930	4.2148	6.0627	3.4198	3.0951	3.0951		3.7837	5.3747	4.3145	4.3483	5.4641	2.4794	4.8791	7.0211	4.9825	5.1157	7.0674	4.3195
H24	2.7178	2.4228	2.1654	4.1362	3.2555	3.4100	5.2749	3.7943	1.0906	4.6395	4.0231	3.8884	6.5353	4.8702	2.1604	6.0315	5.0485	3.4192	6.8618	5.4158	4.3145	5.3747	3.7837		4.1895	4.1895	4.9779	7.4239	5.5492	2.4816	6.6208	5.8266	4.3198	7.9297	6.3863
H25	2.7178	2.4228	3.2555	2.1654	4.1362	3.7943	3.4100	5.2749	4.0231	1.0906	4.6395	4.8702	3.8884	6.5353	5.0485	2.1604	6.0315	5.4158	3.4192	6.8618	3.7837	4.3145	5.3747	4.1895		4.1895	5.5492	4.9779	7.4239	5.8266	2.4816	6.6208	6.3863	4.3198	7.9297
H26	2.7178	2.4228	4.1362	3.2555	2.1654	5.2749	3.7943	3.4100	4.6395	4.0231	1.0906	6.5353	4.8702	3.8884	6.0315	5.0485	2.1604	6.8618	5.4158	3.4192	5.3747	3.7837	4.3145	4.1895	4.1895		7.4239	5.5492	4.9779	6.6208	5.8266	2.4816	7.9297	6.3863	4.3198
H27	4.7497	5.4717	3.4277	5.0024	5.5661	2.1628	5.3696	5.2980	3.8873	5.4293	6.9589	1.0896	6.0790	6.5087	3.4169	6.1346	7.9214	2.1667	6.4359	7.7317	2.4794	5.4641	4.3483	4.9779	5.5492	7.4239		6.6402	6.6402	4.3226	6.7300	8.9672	2.5013	7.2127	8.6664
H28	4.7497	5.4717	5.5661	3.4277	5.0024	5.2980	2.1628	5.3696	6.9589	3.8873	5.4293	6.5087	1.0896	6.0790	7.9214	3.4169	6.1346	7.7317	2.1667	6.4359	4.3483	2.4794	5.4641	7.4239	4.9779	5.5492	6.6402		6.6402	8.9672	4.3226	6.7300	8.6664	2.5013	7.2127
H29	4.7497	5.4717	5.0024	5.5661	3.4277	5.3696	5.2980	2.1628	5.4293	6.9589	3.8873	6.0790	6.5087	1.0896	6.1346	7.9214	3.4169	6.4359	7.7317	2.1667	5.4641	4.3483	2.4794	5.5492	7.4239	4.9779	6.6402	6.6402		6.7300	8.9672	4.3226	7.2127	8.6664	2.5013
H30	4.7031	4.6878	3.4324	5.9255	5.3041	3.8945	6.9552	5.3548	2.1620	6.3150	6.3144	3.4168	8.1275	6.3899	1.0896	7.5850	7.2121	2.1696	8.4110	7.2507	4.9825	7.0211	4.8791	2.4816	5.8266	6.6208	4.3226	8.9672	6.7300		8.0760	8.0760	2.5042	9.4196	8.1368
H31	4.7031	4.6878	5.3041	3.4324	5.9255	5.3548	3.8945	6.9552	6.3144	2.1620	6.3150	6.3899	3.4168	8.1275	7.2121	1.0896	7.5850	7.2507	2.1696	8.4110	4.8791	4.9825	7.0211	6.6208	2.4816	5.8266	6.7300	4.3226	8.9672	8.0760		8.0760	8.1368	2.5042	9.4196
H32	4.7031	4.6878	5.9255	5.3041	3.4324	6.9552	5.3548	3.8945	6.3150	6.3144	2.1620	8.1275	6.3899	3.4168	7.5850	7.2121	1.0896	8.4110	7.2507	2.1696	7.0211	4.8791	4.9825	5.8266	6.6208	2.4816	8.9672	6.7300	4.3226	8.0760	8.0760		9.4196	8.1368	2.5042
H33	5.4652	5.8484	3.9254	6.2656	6.2041	3.4272	7.0047	5.9686	3.4227	6.6384	7.4977	2.1687	7.9616	7.0904	2.1706	7.6417	8.4187	1.0893	8.2552	8.2447	4.3195	7.0674	5.1157	4.3198	6.3863	7.9297	2.5013	8.6664	7.2127	2.5042	8.1368	9.4196		9.1407	9.1407
H34	5.4652	5.8484	6.2041	3.9254	6.2656	5.9686	3.4272	7.0047	7.4977	3.4227	6.6384	7.0904	2.1687	7.9616	8.4187	2.1706	7.6417	8.2447	1.0893	8.2552	5.1157	4.3195	7.0674	7.9297	4.3198	6.3863	7.2127	2.5013	8.6664	9.4196	2.5042	8.1368	9.1407		9.1407
H35	5.4652	5.8484	6.2656	6.2041	3.9254	7.0047	5.9686	3.4272	6.6384	7.4977	3.4227	7.9616	7.0904	2.1687	7.6417	8.4187	2.1706	8.2552	8.2447	1.0893	7.0674	5.1157	4.3195	6.3863	7.9297	4.3198	8.6664	7.2127	2.5013	8.1368	9.4196	2.5042	9.1407	9.1407

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.774	C1	C3	C9	118.807
C1	C4	C7	122.774	C1	C4	C10	118.807
C1	C5	C8	122.774	C1	C5	C11	118.807
H2	C1	C3	105.772	H2	C1	C4	105.772
H2	C1	C5	105.772	C3	C1	C4	112.903
C3	C1	C5	112.903	C3	C6	C12	120.734
C3	C6	H21	119.773	C3	C9	C15	121.089
C3	C9	H24	119.385	C4	C1	C5	112.903
C4	C7	C13	120.734	C4	C7	H22	119.773
C4	C10	C16	121.089	C4	C10	H25	119.385
C5	C8	C14	120.734	C5	C8	H23	119.773
C5	C11	C17	121.089	C5	C11	H26	119.385
C6	C3	C9	118.407	C6	C12	C18	120.361
C6	C12	H27	119.505	C7	C4	C10	118.407
C7	C13	C19	120.361	C7	C13	H28	119.505
C8	C5	C11	118.407	C8	C14	C20	120.361
C8	C14	H29	119.505	C9	C15	C18	120.048
C9	C15	H30	119.762	C10	C16	C19	120.048
C10	C16	H31	119.762	C11	C17	C20	120.048
C11	C17	H32	119.762	C12	C5	H21	26.237
C12	C18	C15	119.360	C12	C18	H33	120.339
C13	C7	H22	119.491	C13	C19	C16	119.360
C13	C19	H34	120.339	C14	C8	H23	119.491
C14	C20	C17	119.360	C14	C20	H35	120.339
C15	C9	H24	119.525	C15	C18	H33	120.300
C16	C10	H25	119.525	C16	C19	H34	120.300
C17	C11	H26	119.525	C17	C20	H35	120.300
C18	C12	H27	120.133	C18	C15	H30	120.190
C19	C13	H28	120.133	C19	C16	H31	120.190
C20	C14	H29	120.133	C20	C17	H32	120.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	H	0.259
3	C	0.403
4	C	0.403
5	C	0.403
6	C	-0.315
7	C	-0.315
8	C	-0.315
9	C	-0.401
10	C	-0.401
11	C	-0.401
12	C	-0.216
13	C	-0.216
14	C	-0.216
15	C	-0.204
16	C	-0.204
17	C	-0.204
18	C	-0.223
19	C	-0.223
20	C	-0.223
21	H	0.226
22	H	0.226
23	H	0.226
24	H	0.223
25	H	0.223
26	H	0.223
27	H	0.204
28	H	0.204
29	H	0.204
30	H	0.202
31	H	0.202
32	H	0.202
33	H	0.199
34	H	0.199
35	H	0.199

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	0.036	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.781	0.000	0.000
y	0.000	-106.781	0.000
z	0.000	0.000	-105.185

Traceless
	x	y	z
x	-0.798	0.000	0.000
y	0.000	-0.798	0.000
z	0.000	0.000	1.596

Polar
3z²-r²	3.193
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	33.152	0.001	0.000
y	0.001	33.152	-0.000
z	0.000	-0.000	25.925

<r²> (average value of r²) Å²

<r²>	1059.825
(<r²>)^1/2	32.555

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/CEP-121G*

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-121G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)