CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-724.702451
Energy at 298.15K
HF Energy	-724.702451
Nuclear repulsion energy	1266.743625

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3102	0.99
2	A	3467	3094	10.71
3	A	3461	3089	2.85
4	A	3453	3081	0.10
5	A	3445	3074	0.24
6	A	3360	2998	0.30
7	A	1750	1562	0.02
8	A	1725	1540	2.76
9	A	1627	1452	2.59
10	A	1573	1404	26.17
11	A	1422	1269	2.14
12	A	1334	1191	0.08
13	A	1264	1128	0.16
14	A	1256	1121	0.03
15	A	1243	1109	0.10
16	A	1163	1038	1.05
17	A	1103	984	0.00
18	A	1061	947	0.01
19	A	1057	944	0.01
20	A	1043	931	0.00
21	A	982	876	0.39
22	A	911	813	0.00
23	A	864	771	1.57
24	A	780	696	9.77
25	A	746	666	4.90
26	A	699	624	0.56
27	A	653	583	0.03
28	A	490	437	0.69
29	A	428	382	0.00
30	A	278	248	0.01
31	A	210	188	0.15
32	A	90	80	0.04
33	A	39	35	0.00
34	E	3476	3102	2.52
34	E	3476	3102	2.52
35	E	3467	3094	8.75
35	E	3467	3094	8.75
36	E	3461	3089	4.88
36	E	3461	3089	4.88
37	E	3453	3082	0.11
37	E	3453	3082	0.11
38	E	3445	3074	0.34
38	E	3445	3074	0.34
39	E	1745	1557	10.35
39	E	1745	1557	10.35
40	E	1728	1542	0.73
40	E	1728	1542	0.73
41	E	1626	1451	33.14
41	E	1626	1451	33.14
42	E	1578	1408	9.08
42	E	1578	1408	9.08
43	E	1446	1290	1.98
43	E	1446	1290	1.98
44	E	1387	1237	4.88
44	E	1387	1237	4.88
45	E	1332	1188	0.64
45	E	1332	1188	0.64
46	E	1275	1138	1.14
46	E	1275	1138	1.14
47	E	1262	1126	0.80
47	E	1262	1126	0.80
48	E	1242	1109	0.10
48	E	1242	1109	0.10
49	E	1157	1033	0.84
49	E	1157	1033	0.84
50	E	1105	986	0.27
50	E	1105	986	0.27
51	E	1059	945	3.09
51	E	1059	945	3.09
52	E	1057	943	0.04
52	E	1057	943	0.04
53	E	1042	930	0.04
53	E	1042	930	0.04
54	E	983	878	0.33
54	E	983	878	0.33
55	E	911	813	1.59
55	E	911	813	1.59
56	E	910	812	0.40
56	E	910	812	0.40
57	E	800	714	12.55
57	E	800	714	12.55
58	E	746	666	15.61
58	E	746	666	15.61
59	E	656	585	1.55
59	E	656	585	1.55
60	E	635	567	12.63
60	E	635	567	12.63
61	E	516	460	0.67
61	E	516	460	0.67
62	E	427	381	0.11
62	E	427	381	0.11
63	E	297	265	0.25
63	E	297	265	0.25
64	E	240	214	0.50
64	E	240	214	0.50
65	E	63	56	0.03
65	E	63	56	0.03
66	E	28	25	0.02
66	E	28	25	0.02

Unscaled Zero Point Vibrational Energy (zpe) 67780.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 60487.4 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/STO-3G

A	B	C
0.01252	0.01252	0.00748

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
H2	0.000	0.000	1.903
C3	0.000	1.493	0.348
C4	1.293	-0.747	0.348
C5	-1.293	-0.747	0.348
C6	0.595	1.918	-0.862
C7	1.363	-1.474	-0.862
C8	-1.958	-0.444	-0.862
C9	-0.635	2.458	1.168
C10	2.446	-0.680	1.168
C11	-1.812	-1.779	1.168
C12	0.556	3.273	-1.245
C13	2.557	-2.118	-1.245
C14	-3.112	-1.155	-1.245
C15	-0.674	3.813	0.786
C16	3.639	-1.322	0.786
C17	-2.965	-2.490	0.786
C18	-0.079	4.224	-0.423
C19	3.698	-2.043	-0.423
C20	-3.618	-2.180	-0.423
H21	1.101	1.183	-1.503
H22	0.474	-1.545	-1.503
H23	-1.575	0.362	-1.503
H24	-1.100	2.143	2.111
H25	2.406	-0.119	2.111
H26	-1.306	-2.024	2.111
H27	1.025	3.587	-2.187
H28	2.594	-2.681	-2.187
H29	-3.619	-0.906	-2.187
H30	-1.169	4.548	1.435
H31	4.524	-1.262	1.435
H32	-3.355	-3.287	1.435
H33	-0.107	5.281	-0.720
H34	4.627	-2.547	-0.720
H35	-4.519	-2.733	-0.720

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		1.1065	1.5593	1.5593	1.5593	2.6046	2.6046	2.6046	2.5660	2.5660	2.5660	3.8973	3.8973	3.8973	3.8717	3.8717	3.8717	4.3972	4.3972	4.3972	2.8105	2.8105	2.8105	2.7445	2.7445	2.7445	4.7769	4.7769	4.7769	4.7395	4.7395	4.7395	5.4953	5.4953	5.4953
H2	1.1065		2.1559	2.1559	2.1559	3.4176	3.4176	3.4176	2.6435	2.6435	2.6435	4.5751	4.5751	4.5751	4.0296	4.0296	4.0296	4.8227	4.8227	4.8227	3.7698	3.7698	3.7698	2.4181	2.4181	2.4181	5.5359	5.5359	5.5359	4.7197	4.7197	4.7197	5.8974	5.8974	5.8974
C3	1.5593	2.1559		2.5867	2.5867	1.4142	3.4827	3.0088	1.4160	3.3731	3.8290	2.4523	4.7027	4.3865	2.4546	4.6219	4.9851	2.8384	5.1746	5.2140	2.1759	3.5893	2.6809	2.1773	3.3908	4.1459	3.4440	5.5302	5.0279	3.4467	5.4069	5.9399	3.9365	6.2352	6.2795
C4	1.5593	2.1559	2.5867		2.5867	3.0088	1.4142	3.4827	3.8290	1.4160	3.3731	4.3865	2.4523	4.7027	4.9851	2.4546	4.6219	5.2140	2.8384	5.1746	2.6809	2.1759	3.5893	4.1459	2.1773	3.3908	5.0279	3.4440	5.5302	5.9399	3.4467	5.4069	6.2795	3.9365	6.2352
C5	1.5593	2.1559	2.5867	2.5867		3.4827	3.0088	1.4142	3.3731	3.8290	1.4160	4.7027	4.3865	2.4523	4.6219	4.9851	2.4546	5.1746	5.2140	2.8384	3.5893	2.6809	2.1759	3.3908	4.1459	2.1773	5.5302	5.0279	3.4440	5.4069	5.9399	3.4467	6.2352	6.2795	3.9365
C6	2.6046	3.4176	1.4142	3.0088	3.4827		3.4774	3.4774	2.4341	3.7810	4.8555	1.4089	4.5033	4.8302	2.8143	4.7416	5.9006	2.4427	5.0509	5.8939	1.0980	3.5233	2.7454	3.4303	4.0340	5.2911	2.1739	5.1865	5.2420	3.9127	5.5518	6.9252	3.4384	6.0178	6.9140
C7	2.6046	3.4176	3.4827	1.4142	3.0088	3.4774		3.4774	4.8555	2.4341	3.7810	4.8302	1.4089	4.5033	5.9006	2.8143	4.7416	5.8939	2.4427	5.0509	2.7454	1.0980	3.5233	5.2911	3.4303	4.0340	5.2420	2.1739	5.1865	6.9252	3.9127	5.5518	6.9140	3.4384	6.0178
C8	2.6046	3.4176	3.0088	3.4827	1.4142	3.4774	3.4774		3.7810	4.8555	2.4341	4.5033	4.8302	1.4089	4.7416	5.9006	2.8143	5.0509	5.8939	2.4427	3.5233	2.7454	1.0980	4.0340	5.2911	3.4303	5.1865	5.2420	2.1739	5.5518	6.9252	3.9127	6.0178	6.9140	3.4384
C9	2.5660	2.6435	1.4160	3.8290	3.3731	2.4341	4.8555	3.7810		4.3978	4.3978	2.8106	6.0783	5.0018	1.4073	5.7186	5.4831	2.4402	6.4471	5.7404	3.4306	4.9383	3.5227	1.0985	4.0964	4.6300	3.9091	6.9348	5.6103	2.1738	6.3655	6.3621	3.4362	7.5037	6.7535
C10	2.5660	2.6435	3.3731	1.4160	3.8290	3.7810	2.4341	4.8555	4.3978		4.3978	5.0018	2.8106	6.0783	5.4831	1.4073	5.7186	5.7404	2.4402	6.4471	3.5227	3.4306	4.9383	4.6300	1.0985	4.0964	5.6103	3.9091	6.9348	6.3621	2.1738	6.3655	6.7535	3.4362	7.5037
C11	2.5660	2.6435	3.8290	3.3731	1.4160	4.8555	3.7810	2.4341	4.3978	4.3978		6.0783	5.0018	2.8106	5.7186	5.4831	1.4073	6.4471	5.7404	2.4402	4.9383	3.5227	3.4306	4.0964	4.6300	1.0985	6.9348	5.6103	3.9091	6.3655	6.3621	2.1738	7.5037	6.7535	3.4362
C12	3.8973	4.5751	2.4523	4.3865	4.7027	1.4089	4.8302	4.5033	2.8106	5.0018	6.0783		5.7502	5.7502	2.4351	5.8949	7.0522	1.4081	6.2300	6.9167	2.1753	4.8256	3.6168	3.9092	5.1180	6.5416	1.0984	6.3635	5.9813	3.4323	6.5946	8.0932	2.1782	7.1223	7.8808
C13	3.8973	4.5751	4.7027	2.4523	4.3865	4.5033	1.4089	4.8302	6.0783	2.8106	5.0018	5.7502		5.7502	7.0522	2.4351	5.8949	6.9167	1.4081	6.2300	3.6168	2.1753	4.8256	6.5416	3.9092	5.1180	5.9813	1.0984	6.3635	8.0932	3.4323	6.5946	7.8808	2.1782	7.1223
C14	3.8973	4.5751	4.3865	4.7027	2.4523	4.8302	4.5033	1.4089	5.0018	6.0783	2.8106	5.7502	5.7502		5.8949	7.0522	2.4351	6.2300	6.9167	1.4081	4.8256	3.6168	2.1753	5.1180	6.5416	3.9092	6.3635	5.9813	1.0984	6.5946	8.0932	3.4323	7.1223	7.8808	2.1782
C15	3.8717	4.0296	2.4546	4.9851	4.6219	2.8143	5.9006	4.7416	1.4073	5.4831	5.7186	2.4351	7.0522	5.8949		6.7060	6.7060	1.4092	7.4074	6.7857	3.9123	5.9382	4.2377	2.1733	5.1674	6.0186	3.4322	7.8543	6.3066	1.0984	7.2931	7.6160	2.1789	8.4156	7.7396
C16	3.8717	4.0296	4.6219	2.4546	4.9851	4.7416	2.8143	5.9006	5.7186	1.4073	5.4831	5.8949	2.4351	7.0522	6.7060		6.7060	6.7857	1.4092	7.4074	4.2377	3.9123	5.9382	6.0186	2.1733	5.1674	6.3066	3.4322	7.8543	7.6160	1.0984	7.2931	7.7396	2.1789	8.4156
C17	3.8717	4.0296	4.9851	4.6219	2.4546	5.9006	4.7416	2.8143	5.4831	5.7186	1.4073	7.0522	5.8949	2.4351	6.7060	6.7060		7.4074	6.7857	1.4092	5.9382	4.2377	3.9123	5.1674	6.0186	2.1733	7.8543	6.3066	3.4322	7.2931	7.6160	1.0984	8.4156	7.7396	2.1789
C18	4.3972	4.8227	2.8384	5.2140	5.1746	2.4427	5.8939	5.0509	2.4402	5.7404	6.4471	1.4081	6.9167	6.2300	1.4092	6.7857	7.4074		7.3174	7.3174	3.4359	5.8952	4.2801	3.4342	5.6088	6.8533	2.1766	7.6117	6.4773	2.1779	7.3979	8.4017	1.0981	8.2514	8.2588
C19	4.3972	4.8227	5.1746	2.8384	5.2140	5.0509	2.4427	5.8939	6.4471	2.4402	5.7404	6.2300	1.4081	6.9167	7.4074	1.4092	6.7857	7.3174		7.3174	4.2801	3.4359	5.8952	6.8533	3.4342	5.6088	6.4773	2.1766	7.6117	8.4017	2.1779	7.3979	8.2588	1.0981	8.2514
C20	4.3972	4.8227	5.2140	5.1746	2.8384	5.8939	5.0509	2.4427	5.7404	6.4471	2.4402	6.9167	6.2300	1.4081	6.7857	7.4074	1.4092	7.3174	7.3174		5.8952	4.2801	3.4359	5.6088	6.8533	3.4342	7.6117	6.4773	2.1766	7.3979	8.4017	2.1779	8.2514	8.2588	1.0981
H21	2.8105	3.7698	2.1759	2.6809	3.5893	1.0980	2.7454	3.5233	3.4306	3.5227	4.9383	2.1753	3.6168	4.8256	3.9123	4.2377	5.9382	3.4359	4.2801	5.8952		2.7992	2.7992	4.3391	4.0571	5.3984	2.5005	4.1987	5.2065	5.0107	5.1303	6.9612	4.3429	5.1922	6.8948
H22	2.8105	3.7698	3.5893	2.1759	2.6809	3.5233	1.0980	2.7454	4.9383	3.4306	3.5227	4.8256	2.1753	3.6168	5.9382	3.9123	4.2377	5.8952	3.4359	4.2801	2.7992		2.7992	5.3984	4.3391	4.0571	5.2065	2.5005	4.1987	6.9612	5.0107	5.1303	6.8948	4.3429	5.1922
H23	2.8105	3.7698	2.6809	3.5893	2.1759	2.7454	3.5233	1.0980	3.5227	4.9383	3.4306	3.6168	4.8256	2.1753	4.2377	5.9382	3.9123	4.2801	5.8952	3.4359	2.7992	2.7992		4.0571	5.3984	4.3391	4.1987	5.2065	2.5005	5.1303	6.9612	5.0107	5.1922	6.8948	4.3429
H24	2.7445	2.4181	2.1773	4.1459	3.3908	3.4303	5.2911	4.0340	1.0985	4.6300	4.0964	3.9092	6.5416	5.1180	2.1733	6.0186	5.1674	3.4342	6.8533	5.6088	4.3391	5.3984	4.0571		4.1727	4.1727	5.0076	7.4428	5.8409	2.4996	6.6090	5.9182	4.3414	7.9258	6.5948
H25	2.7445	2.4181	3.3908	2.1773	4.1459	4.0340	3.4303	5.2911	4.0964	1.0985	4.6300	5.1180	3.9092	6.5416	5.1674	2.1733	6.0186	5.6088	3.4342	6.8533	4.0571	4.3391	5.3984	4.1727		4.1727	5.8409	5.0076	7.4428	5.9182	2.4996	6.6090	6.5948	4.3414	7.9258
H26	2.7445	2.4181	4.1459	3.3908	2.1773	5.2911	4.0340	3.4303	4.6300	4.0964	1.0985	6.5416	5.1180	3.9092	6.0186	5.1674	2.1733	6.8533	5.6088	3.4342	5.3984	4.0571	4.3391	4.1727	4.1727		7.4428	5.8409	5.0076	6.6090	5.9182	2.4996	7.9258	6.5948	4.3414
H27	4.7769	5.5359	3.4440	5.0279	5.5302	2.1739	5.2420	5.1865	3.9091	5.6103	6.9348	1.0984	5.9813	6.3635	3.4322	6.3066	7.8543	2.1766	6.4773	7.6117	2.5005	5.2065	4.1987	5.0076	5.8409	7.4428		6.4614	6.4614	4.3422	6.9904	8.9187	2.5102	7.2631	8.5344
H28	4.7769	5.5359	5.5302	3.4440	5.0279	5.1865	2.1739	5.2420	6.9348	3.9091	5.6103	6.3635	1.0984	5.9813	7.8543	3.4322	6.3066	7.6117	2.1766	6.4773	4.1987	2.5005	5.2065	7.4428	5.0076	5.8409	6.4614		6.4614	8.9187	4.3422	6.9904	8.5344	2.5102	7.2631
H29	4.7769	5.5359	5.0279	5.5302	3.4440	5.2420	5.1865	2.1739	5.6103	6.9348	3.9091	5.9813	6.3635	1.0984	6.3066	7.8543	3.4322	6.4773	7.6117	2.1766	5.2065	4.1987	2.5005	5.8409	7.4428	5.0076	6.4614	6.4614		6.9904	8.9187	4.3422	7.2631	8.5344	2.5102
H30	4.7395	4.7197	3.4467	5.9399	5.4069	3.9127	6.9252	5.5518	2.1738	6.3621	6.3655	3.4323	8.0932	6.5946	1.0984	7.6160	7.2931	2.1779	8.4017	7.3979	5.0107	6.9612	5.1303	2.4996	5.9182	6.6090	4.3422	8.9187	6.9904		8.1343	8.1343	2.5116	9.4121	8.3001
H31	4.7395	4.7197	5.4069	3.4467	5.9399	5.5518	3.9127	6.9252	6.3655	2.1738	6.3621	6.5946	3.4323	8.0932	7.2931	1.0984	7.6160	7.3979	2.1779	8.4017	5.1303	5.0107	6.9612	6.6090	2.4996	5.9182	6.9904	4.3422	8.9187	8.1343		8.1343	8.3001	2.5116	9.4121
H32	4.7395	4.7197	5.9399	5.4069	3.4467	6.9252	5.5518	3.9127	6.3621	6.3655	2.1738	8.0932	6.5946	3.4323	7.6160	7.2931	1.0984	8.4017	7.3979	2.1779	6.9612	5.1303	5.0107	5.9182	6.6090	2.4996	8.9187	6.9904	4.3422	8.1343	8.1343		9.4121	8.3001	2.5116
H33	5.4953	5.8974	3.9365	6.2795	6.2352	3.4384	6.9140	6.0178	3.4362	6.7535	7.5037	2.1782	7.8808	7.1223	2.1789	7.7396	8.4156	1.0981	8.2588	8.2514	4.3429	6.8948	5.1922	4.3414	6.5948	7.9258	2.5102	8.5344	7.2631	2.5116	8.3001	9.4121		9.1481	9.1481
H34	5.4953	5.8974	6.2352	3.9365	6.2795	6.0178	3.4384	6.9140	7.5037	3.4362	6.7535	7.1223	2.1782	7.8808	8.4156	2.1789	7.7396	8.2514	1.0981	8.2588	5.1922	4.3429	6.8948	7.9258	4.3414	6.5948	7.2631	2.5102	8.5344	9.4121	2.5116	8.3001	9.1481		9.1481
H35	5.4953	5.8974	6.2795	6.2352	3.9365	6.9140	6.0178	3.4384	6.7535	7.5037	3.4362	7.8808	7.1223	2.1782	7.7396	8.4156	2.1789	8.2588	8.2514	1.0981	6.8948	5.1922	4.3429	6.5948	7.9258	4.3414	8.5344	7.2631	2.5102	8.3001	9.4121	2.5116	9.1481	9.1481

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.239	C1	C3	C9	119.104
C1	C4	C7	122.239	C1	C4	C10	119.104
C1	C5	C8	122.239	C1	C5	C11	119.104
H2	C1	C3	106.709	H2	C1	C4	106.709
H2	C1	C5	106.709	C3	C1	C4	112.086
C3	C1	C5	112.086	C3	C6	C12	120.612
C3	C6	H21	119.502	C3	C9	C15	120.780
C3	C9	H24	119.432	C4	C1	C5	112.086
C4	C7	C13	120.612	C4	C7	H22	119.502
C4	C10	C16	120.780	C4	C10	H25	119.432
C5	C8	C14	120.612	C5	C8	H23	119.502
C5	C11	C17	120.780	C5	C11	H26	119.432
C6	C3	C9	118.649	C6	C12	C18	120.251
C6	C12	H27	119.720	C7	C4	C10	118.649
C7	C13	C19	120.251	C7	C13	H28	119.720
C8	C5	C11	118.649	C8	C14	C20	120.251
C8	C14	H29	119.720	C9	C15	C18	120.091
C9	C15	H30	119.842	C10	C16	C19	120.091
C10	C16	H31	119.842	C11	C17	C20	120.091
C11	C17	H32	119.842	C12	C5	H21	26.291
C12	C18	C15	119.617	C12	C18	H33	120.201
C13	C7	H22	119.881	C13	C19	C16	119.617
C13	C19	H34	120.201	C14	C8	H23	119.881
C14	C20	C17	119.617	C14	C20	H35	120.201
C15	C9	H24	119.788	C15	C18	H33	120.182
C16	C10	H25	119.788	C16	C19	H34	120.182
C17	C11	H26	119.788	C17	C20	H35	120.182
C18	C12	H27	120.029	C18	C15	H30	120.066
C19	C13	H28	120.029	C19	C16	H31	120.066
C20	C14	H29	120.029	C20	C17	H32	120.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	H	0.084
3	C	0.003
4	C	0.003
5	C	0.003
6	C	-0.085
7	C	-0.085
8	C	-0.085
9	C	-0.081
10	C	-0.081
11	C	-0.081
12	C	-0.080
13	C	-0.080
14	C	-0.080
15	C	-0.080
16	C	-0.080
17	C	-0.080
18	C	-0.081
19	C	-0.081
20	C	-0.081
21	H	0.083
22	H	0.083
23	H	0.083
24	H	0.077
25	H	0.077
26	H	0.077
27	H	0.079
28	H	0.079
29	H	0.079
30	H	0.079
31	H	0.079
32	H	0.079
33	H	0.079
34	H	0.079
35	H	0.079

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	0.108	0.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-100.186	0.000	0.000
y	0.000	-100.186	0.000
z	0.000	0.000	-97.021

Traceless
	x	y	z
x	-1.583	0.000	0.000
y	0.000	-1.583	0.000
z	0.000	0.000	3.165

Polar
3z²-r²	6.330
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	18.367	0.000	0.000
y	0.000	18.367	0.000
z	0.000	0.000	16.335

<r²> (average value of r²) Å²

<r²>	1429.000
(<r²>)^1/2	37.802

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)