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	-116.806322
Energy at 298.15K
HF Energy	-116.806322
Nuclear repulsion energy	628.968388

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	3099	14.30
2	A	3170	3089	26.45
3	A	3156	3075	74.78
4	A	3143	3063	0.03
5	A	3134	3054	6.66
6	A	2986	2910	16.04
7	A	1632	1590	0.00
8	A	1605	1564	3.51
9	A	1515	1476	1.02
10	A	1465	1427	11.75
11	A	1357	1323	1.95
12	A	1327	1293	0.42
13	A	1212	1181	0.53
14	A	1189	1159	0.03
15	A	1174	1144	0.02
16	A	1100	1072	13.79
17	A	1038	1012	0.11
18	A	1018	992	0.10
19	A	1005	980	0.08
20	A	1002	976	0.00
21	A	963	939	1.74
22	A	890	867	0.02
23	A	847	825	8.29
24	A	754	735	52.40
25	A	718	700	14.90
26	A	671	653	2.07
27	A	630	614	0.25
28	A	481	469	2.49
29	A	422	412	0.03
30	A	265	258	0.10
31	A	215	209	0.39
32	A	87	85	0.23
33	A	47	45	0.00
34	E	3179	3098	29.63
34	E	3179	3098	29.61
35	E	3169	3088	62.61
35	E	3169	3088	62.56
36	E	3156	3075	21.41
36	E	3156	3075	21.41
37	E	3143	3063	1.29
37	E	3143	3063	1.29
38	E	3133	3053	8.96
38	E	3133	3053	8.95
39	E	1627	1585	14.70
39	E	1627	1585	14.71
40	E	1610	1569	0.27
40	E	1610	1569	0.27
41	E	1515	1477	25.91
41	E	1515	1477	25.91
42	E	1473	1435	4.52
42	E	1473	1435	4.51
43	E	1376	1341	0.11
43	E	1376	1341	0.11
44	E	1352	1318	1.27
44	E	1352	1318	1.27
45	E	1287	1255	2.29
45	E	1287	1255	2.29
46	E	1212	1181	0.88
46	E	1212	1181	0.88
47	E	1209	1179	0.87
47	E	1209	1179	0.87
48	E	1189	1159	0.04
48	E	1189	1159	0.04
49	E	1093	1065	0.71
49	E	1093	1065	0.72
50	E	1039	1013	11.14
50	E	1039	1013	11.15
51	E	1017	991	0.16
51	E	1017	991	0.16
52	E	1007	981	0.39
52	E	1007	981	0.39
53	E	1001	975	0.06
53	E	1001	975	0.06
54	E	957	933	2.29
54	E	957	933	2.29
55	E	886	863	0.12
55	E	886	863	0.12
56	E	867	845	1.88
56	E	867	845	1.89
57	E	783	763	46.96
57	E	783	763	46.97
58	E	719	700	37.12
58	E	719	700	37.12
59	E	633	617	3.16
59	E	633	617	3.16
60	E	617	601	13.23
60	E	617	601	13.23
61	E	505	492	3.71
61	E	505	492	3.71
62	E	418	408	0.21
62	E	418	408	0.21
63	E	298	290	0.54
63	E	298	290	0.54
64	E	232	226	0.66
64	E	232	226	0.66
65	E	63	62	0.15
65	E	63	62	0.15
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63492.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 61873.1 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
0.01259	0.01259	0.00736

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	0.751
H2	0.000	0.000	1.853
C3	0.000	1.489	0.331
C4	1.290	-0.745	0.331
C5	-1.290	-0.745	0.331
C6	0.698	1.961	-0.807
C7	1.349	-1.585	-0.807
C8	-2.048	-0.376	-0.807
C9	-0.752	2.417	1.098
C10	2.469	-0.557	1.098
C11	-1.717	-1.860	1.098
C12	0.642	3.327	-1.174
C13	2.560	-2.220	-1.174
C14	-3.203	-1.107	-1.174
C15	-0.808	3.781	0.739
C16	3.678	-1.191	0.739
C17	-2.871	-2.590	0.739
C18	-0.110	4.243	-0.403
C19	3.729	-2.026	-0.403
C20	-3.619	-2.216	-0.403
H21	1.292	1.271	-1.401
H22	0.455	-1.754	-1.401
H23	-1.746	0.483	-1.401
H24	-1.296	2.068	1.975
H25	2.440	0.089	1.975
H26	-1.143	-2.157	1.975
H27	1.188	3.671	-2.051
H28	2.585	-2.864	-2.051
H29	-3.773	-0.807	-2.051
H30	-1.387	4.476	1.343
H31	4.570	-1.037	1.343
H32	-3.183	-3.439	1.343
H33	-0.149	5.293	-0.682
H34	4.659	-2.518	-0.682
H35	-4.510	-2.776	-0.682

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		1.1016	1.5473	1.5473	1.5473	2.6005	2.6005	2.6005	2.5547	2.5547	2.5547	3.8971	3.8971	3.8971	3.8665	3.8665	3.8665	4.3981	4.3981	4.3981	2.8132	2.8132	2.8132	2.7306	2.7306	2.7306	4.7679	4.7679	4.7679	4.7235	4.7235	4.7235	5.4860	5.4860	5.4860
H2	1.1016		2.1294	2.1294	2.1294	3.3778	3.3778	3.3778	2.6413	2.6413	2.6413	4.5433	4.5433	4.5433	4.0237	4.0237	4.0237	4.8061	4.8061	4.8061	3.7241	3.7241	3.7241	2.4442	2.4442	2.4442	5.4881	5.4881	5.4881	4.7138	4.7138	4.7138	5.8710	5.8710	5.8710
C3	1.5473	2.1294		2.5792	2.5792	1.4160	3.5451	2.9944	1.4193	3.2972	3.8407	2.4604	4.7513	4.3888	2.4642	4.5695	5.0047	2.8516	5.1770	5.2313	2.1712	3.7044	2.6570	2.1724	3.2582	4.1597	3.4408	5.5947	5.0173	3.4457	5.3190	5.9537	3.9396	6.2277	6.2890
C4	1.5473	2.1294	2.5792		2.5792	2.9944	1.4160	3.5451	3.8407	1.4193	3.2972	4.3888	2.4604	4.7513	5.0047	2.4642	4.5695	5.2313	2.8516	5.1770	2.6570	2.1712	3.7044	4.1597	2.1724	3.2582	5.0173	3.4408	5.5947	5.9537	3.4457	5.3190	6.2890	3.9396	6.2277
C5	1.5473	2.1294	2.5792	2.5792		3.5451	2.9944	1.4160	3.2972	3.8407	1.4193	4.7513	4.3888	2.4604	4.5695	5.0047	2.4642	5.1770	5.2313	2.8516	3.7044	2.6570	2.1712	3.2582	4.1597	2.1724	5.5947	5.0173	3.4408	5.3190	5.9537	3.4457	6.2277	6.2890	3.9396
C6	2.6005	3.3778	1.4160	2.9944	3.5451		3.6059	3.6059	2.4370	3.6204	4.9053	1.4154	4.5918	4.9768	2.8230	4.6054	5.9868	2.4536	5.0250	6.0213	1.0870	3.7704	2.9177	3.4248	3.7788	5.3000	2.1695	5.3281	5.4033	3.9113	5.3485	6.9897	3.4403	5.9803	7.0411
C7	2.6005	3.3778	3.5451	1.4160	2.9944	3.6059		3.6059	4.9053	2.4370	3.6204	4.9768	1.4154	4.5918	5.9868	2.8230	4.6054	6.0213	2.4536	5.0250	2.9177	1.0870	3.7704	5.3000	3.4248	3.7788	5.4033	2.1695	5.3281	6.9897	3.9113	5.3485	7.0411	3.4403	5.9803
C8	2.6005	3.3778	2.9944	3.5451	1.4160	3.6059	3.6059		3.6204	4.9053	2.4370	4.5918	4.9768	1.4154	4.6054	5.9868	2.8230	5.0250	6.0213	2.4536	3.7704	2.9177	1.0870	3.7788	5.3000	3.4248	5.3281	5.4033	2.1695	5.3485	6.9897	3.9113	5.9803	7.0411	3.4403
C9	2.5547	2.6413	1.4193	3.8407	3.2972	2.4370	4.9053	3.6204		4.3840	4.3840	2.8162	6.1343	4.8563	1.4119	5.7249	5.4485	2.4490	6.4863	5.6513	3.4253	5.0094	3.3120	1.0895	4.0467	4.6734	3.9046	6.9952	5.4245	2.1691	6.3493	6.3454	3.4361	7.5362	6.6520
C10	2.5547	2.6413	3.2972	1.4193	3.8407	3.6204	2.4370	4.9053	4.3840		4.3840	4.8563	2.8162	6.1343	5.4485	1.4119	5.7249	5.6513	2.4490	6.4863	3.3120	3.4253	5.0094	4.6734	1.0895	4.0467	5.4245	3.9046	6.9952	6.3454	2.1691	6.3493	6.6520	3.4361	7.5362
C11	2.5547	2.6413	3.8407	3.2972	1.4193	4.9053	3.6204	2.4370	4.3840	4.3840		6.1343	4.8563	2.8162	5.7249	5.4485	1.4119	6.4863	5.6513	2.4490	5.0094	3.3120	3.4253	4.0467	4.6734	1.0895	6.9952	5.4245	3.9046	6.3493	6.3454	2.1691	7.5362	6.6520	3.4361
C12	3.8971	4.5433	2.4604	4.3888	4.7513	1.4154	4.9768	4.5918	2.8162	4.8563	6.1343		5.8696	5.8696	2.4422	5.7698	7.1423	1.4130	6.2276	7.0346	2.1686	5.0900	3.7211	3.9057	4.8612	6.5708	1.0884	6.5479	6.1115	3.4311	6.3881	8.1704	2.1754	7.1091	8.0019
C13	3.8971	4.5433	4.7513	2.4604	4.3888	4.5918	1.4154	4.9768	6.1343	2.8162	4.8563	5.8696		5.8696	7.1423	2.4422	5.7698	7.0346	1.4130	6.2276	3.7211	2.1686	5.0900	6.5708	3.9057	4.8612	6.1115	1.0884	6.5479	8.1704	3.4311	6.3881	8.0019	2.1754	7.1091
C14	3.8971	4.5433	4.3888	4.7513	2.4604	4.9768	4.5918	1.4154	4.8563	6.1343	2.8162	5.8696	5.8696		5.7698	7.1423	2.4422	6.2276	7.0346	1.4130	5.0900	3.7211	2.1686	4.8612	6.5708	3.9057	6.5479	6.1115	1.0884	6.3881	8.1704	3.4311	7.1091	8.0019	2.1754
C15	3.8665	4.0237	2.4642	5.0047	4.5695	2.8230	5.9868	4.6054	1.4119	5.4485	5.7249	2.4422	7.1423	5.7698		6.6969	6.6969	1.4154	7.4572	6.7214	3.9098	6.0671	4.0416	2.1680	5.0703	6.0746	3.4313	7.9653	6.1333	1.0884	7.2456	7.6252	2.1772	8.4603	7.6626
C16	3.8665	4.0237	4.5695	2.4642	5.0047	4.6054	2.8230	5.9868	5.7249	1.4119	5.4485	5.7698	2.4422	7.1423	6.6969		6.6969	6.7214	1.4154	7.4572	4.0416	3.9098	6.0671	6.0746	2.1680	5.0703	6.1333	3.4313	7.9653	7.6252	1.0884	7.2456	7.6626	2.1772	8.4603
C17	3.8665	4.0237	5.0047	4.5695	2.4642	5.9868	4.6054	2.8230	5.4485	5.7249	1.4119	7.1423	5.7698	2.4422	6.6969	6.6969		7.4572	6.7214	1.4154	6.0671	4.0416	3.9098	5.0702	6.0746	2.1680	7.9653	6.1333	3.4313	7.2456	7.6252	1.0884	8.4603	7.6626	2.1772
C18	4.3981	4.8061	2.8516	5.2313	5.1770	2.4536	6.0213	5.0250	2.4490	5.6513	6.4863	1.4130	7.0346	6.2276	1.4154	6.7214	7.4572		7.3507	7.3507	3.4338	6.1052	4.2198	3.4334	5.4228	6.9047	2.1738	7.7767	6.4518	2.1762	7.2678	8.4562	1.0881	8.2775	8.2881
C19	4.3981	4.8061	5.1770	2.8516	5.2313	5.0250	2.4536	6.0213	6.4863	2.4490	5.6513	6.2276	1.4130	7.0346	7.4572	1.4154	6.7214	7.3507		7.3507	4.2198	3.4338	6.1052	6.9047	3.4334	5.4228	6.4518	2.1738	7.7767	8.4562	2.1762	7.2678	8.2881	1.0881	8.2775
C20	4.3981	4.8061	5.2313	5.1770	2.8516	6.0213	5.0250	2.4536	5.6513	6.4863	2.4490	7.0346	6.2276	1.4130	6.7214	7.4572	1.4154	7.3507	7.3507		6.1052	4.2198	3.4338	5.4228	6.9047	3.4334	7.7767	6.4518	2.1738	7.2678	8.4562	2.1762	8.2775	8.2881	1.0881
H21	2.8132	3.7241	2.1712	2.6570	3.7044	1.0870	2.9177	3.7704	3.4253	3.3120	5.0094	2.1686	3.7211	5.0900	3.9098	4.0416	6.0671	3.4338	4.2198	6.1052		3.1386	3.1386	4.3277	3.7562	5.3918	2.4883	4.3807	5.5124	4.9982	4.8583	7.0526	4.3327	5.1192	7.1097
H22	2.8132	3.7241	3.7044	2.1712	2.6570	3.7704	1.0870	2.9177	5.0094	3.4253	3.3120	5.0900	2.1686	3.7211	6.0671	3.9098	4.0416	6.1052	3.4338	4.2198	3.1386		3.1386	5.3918	4.3277	3.7562	5.5124	2.4883	4.3807	7.0526	4.9982	4.8583	7.1097	4.3327	5.1192
H23	2.8132	3.7241	2.6570	3.7044	2.1712	2.9177	3.7704	1.0870	3.3120	5.0094	3.4253	3.7211	5.0900	2.1686	4.0416	6.0671	3.9098	4.2198	6.1052	3.4338	3.1386	3.1386		3.7562	5.3918	4.3277	4.3807	5.5124	2.4883	4.8583	7.0526	4.9982	5.1192	7.1097	4.3327
H24	2.7306	2.4442	2.1724	4.1597	3.2582	3.4248	5.3000	3.7788	1.0895	4.6734	4.0467	3.9057	6.5708	4.8612	2.1680	6.0746	5.0702	3.4334	6.9047	5.4228	4.3277	5.3918	3.7562		4.2281	4.2281	4.9941	7.4562	5.5317	2.4909	6.6676	5.8561	4.3332	7.9722	6.3914
H25	2.7306	2.4442	3.2582	2.1724	4.1597	3.7788	3.4248	5.3000	4.0467	1.0895	4.6734	4.8612	3.9057	6.5708	5.0703	2.1680	6.0746	5.4228	3.4334	6.9047	3.7562	4.3277	5.3918	4.2281		4.2281	5.5317	4.9941	7.4562	5.8561	2.4909	6.6676	6.3914	4.3332	7.9722
H26	2.7306	2.4442	4.1597	3.2582	2.1724	5.3000	3.7788	3.4248	4.6734	4.0467	1.0895	6.5708	4.8612	3.9057	6.0746	5.0703	2.1680	6.9047	5.4228	3.4334	5.3918	3.7562	4.3277	4.2281	4.2281		7.4562	5.5317	4.9941	6.6676	5.8561	2.4909	7.9722	6.3914	4.3332
H27	4.7679	5.4881	3.4408	5.0173	5.5947	2.1695	5.4033	5.3281	3.9046	5.4245	6.9952	1.0884	6.1115	6.5479	3.4313	6.1333	7.9653	2.1738	6.4518	7.7767	2.4883	5.5124	4.3807	4.9941	5.5317	7.4562		6.6822	6.6822	4.3357	6.7169	9.0096	2.5085	7.2260	8.7113
H28	4.7679	5.4881	5.5947	3.4408	5.0173	5.3281	2.1695	5.4033	6.9952	3.9046	5.4245	6.5479	1.0884	6.1115	7.9653	3.4313	6.1333	7.7767	2.1738	6.4518	4.3807	2.4883	5.5124	7.4562	4.9941	5.5317	6.6822		6.6822	9.0096	4.3357	6.7169	8.7113	2.5085	7.2260
H29	4.7679	5.4881	5.0173	5.5947	3.4408	5.4033	5.3281	2.1695	5.4245	6.9952	3.9046	6.1115	6.5479	1.0884	6.1333	7.9653	3.4313	6.4518	7.7767	2.1738	5.5124	4.3807	2.4883	5.5317	7.4562	4.9941	6.6822	6.6822		6.7169	9.0096	4.3357	7.2260	8.7113	2.5085
H30	4.7235	4.7138	3.4457	5.9537	5.3190	3.9113	6.9897	5.3485	2.1691	6.3454	6.3493	3.4311	8.1704	6.3881	1.0884	7.6252	7.2456	2.1762	8.4562	7.2678	4.9982	7.0526	4.8583	2.4909	5.8561	6.6676	4.3357	9.0096	6.7169		8.1168	8.1168	2.5108	9.4642	8.1512
H31	4.7235	4.7138	5.3190	3.4457	5.9537	5.3485	3.9113	6.9897	6.3493	2.1691	6.3454	6.3881	3.4311	8.1704	7.2456	1.0884	7.6252	7.2678	2.1762	8.4562	4.8583	4.9982	7.0526	6.6676	2.4909	5.8561	6.7169	4.3357	9.0096	8.1168		8.1168	8.1512	2.5108	9.4642
H32	4.7235	4.7138	5.9537	5.3190	3.4457	6.9897	5.3485	3.9113	6.3454	6.3493	2.1691	8.1704	6.3881	3.4311	7.6252	7.2456	1.0884	8.4562	7.2678	2.1762	7.0526	4.8583	4.9982	5.8561	6.6676	2.4909	9.0096	6.7169	4.3357	8.1168	8.1168		9.4642	8.1512	2.5108
H33	5.4860	5.8710	3.9396	6.2890	6.2277	3.4403	7.0411	5.9803	3.4361	6.6520	7.5362	2.1754	8.0019	7.1091	2.1772	7.6626	8.4603	1.0881	8.2881	8.2775	4.3327	7.1097	5.1192	4.3332	6.3914	7.9722	2.5085	8.7113	7.2260	2.5108	8.1512	9.4642		9.1721	9.1721
H34	5.4860	5.8710	6.2277	3.9396	6.2890	5.9803	3.4403	7.0411	7.5362	3.4361	6.6520	7.1091	2.1754	8.0019	8.4603	2.1772	7.6626	8.2775	1.0881	8.2881	5.1192	4.3327	7.1097	7.9722	4.3332	6.3914	7.2260	2.5085	8.7113	9.4642	2.5108	8.1512	9.1721		9.1721
H35	5.4860	5.8710	6.2890	6.2277	3.9396	7.0411	5.9803	3.4403	6.6520	7.5362	3.4361	8.0019	7.1091	2.1754	7.6626	8.4603	2.1772	8.2881	8.2775	1.0881	7.1097	5.1192	4.3327	6.3914	7.9722	4.3332	8.7113	7.2260	2.5085	8.1512	9.4642	2.5108	9.1721	9.1721

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.637	C1	C3	C9	118.824
C1	C4	C7	122.637	C1	C4	C10	118.824
C1	C5	C8	122.637	C1	C5	C11	118.824
H2	C1	C3	105.770	H2	C1	C4	105.770
H2	C1	C5	105.770	C3	C1	C4	112.905
C3	C1	C5	112.905	C3	C6	C12	120.682
C3	C6	H21	119.749	C3	C9	C15	121.001
C3	C9	H24	119.395	C4	C1	C5	112.905
C4	C7	C13	120.682	C4	C7	H22	119.749
C4	C10	C16	121.001	C4	C10	H25	119.395
C5	C8	C14	120.682	C5	C8	H23	119.749
C5	C11	C17	121.001	C5	C11	H26	119.395
C6	C3	C9	118.525	C6	C12	C18	120.334
C6	C12	H27	119.537	C7	C4	C10	118.525
C7	C13	C19	120.334	C7	C13	H28	119.537
C8	C5	C11	118.525	C8	C14	C20	120.334
C8	C14	H29	119.537	C9	C15	C18	120.043
C9	C15	H30	119.793	C10	C16	C19	120.043
C10	C16	H31	119.793	C11	C17	C20	120.043
C11	C17	H32	119.793	C12	C5	H21	26.164
C12	C18	C15	119.414	C12	C18	H33	120.310
C13	C7	H22	119.566	C13	C19	C16	119.414
C13	C19	H34	120.310	C14	C8	H23	119.566
C14	C20	C17	119.414	C14	C20	H35	120.310
C15	C9	H24	119.603	C15	C18	H33	120.276
C16	C10	H25	119.604	C16	C19	H34	120.276
C17	C11	H26	119.603	C17	C20	H35	120.276
C18	C12	H27	120.129	C18	C15	H30	120.164
C19	C13	H28	120.129	C19	C16	H31	120.164
C20	C14	H29	120.129	C20	C17	H32	120.164

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.803
2	H	0.195
3	C	0.410
4	C	0.410
5	C	0.410
6	C	-0.237
7	C	-0.237
8	C	-0.237
9	C	-0.307
10	C	-0.307
11	C	-0.307
12	C	-0.160
13	C	-0.160
14	C	-0.160
15	C	-0.142
16	C	-0.142
17	C	-0.142
18	C	-0.161
19	C	-0.161
20	C	-0.161
21	H	0.178
22	H	0.178
23	H	0.178
24	H	0.178
25	H	0.178
26	H	0.178
27	H	0.148
28	H	0.148
29	H	0.148
30	H	0.148
31	H	0.148
32	H	0.148
33	H	0.148
34	H	0.148
35	H	0.148

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	0.038	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.743	0.000	0.000
y	0.000	-107.743	0.000
z	0.000	0.000	-106.382

Traceless
	x	y	z
x	-0.680	0.000	0.000
y	0.000	-0.680	0.000
z	0.000	0.000	1.360

Polar
3z²-r²	2.721
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	32.566	0.001	0.000
y	0.001	32.567	-0.000
z	0.000	-0.000	25.450

<r²> (average value of r²) Å²

<r²>	1069.532
(<r²>)^1/2	32.704

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)