CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-116.920703
Energy at 298.15K
HF Energy	-116.920703
Nuclear repulsion energy	629.588249

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3085	10.97
2	A	3185	3076	6.91
3	A	3171	3062	50.85
4	A	3156	3048	0.01
5	A	3147	3039	1.84
6	A	3028	2924	13.19
7	A	1653	1597	0.01
8	A	1628	1573	2.53
9	A	1514	1462	0.91
10	A	1465	1415	10.73
11	A	1368	1321	0.01
12	A	1324	1279	1.10
13	A	1188	1148	0.53
14	A	1175	1135	0.10
15	A	1158	1118	0.00
16	A	1096	1059	16.32
17	A	1042	1006	0.27
18	A	1017	983	0.00
19	A	1006	972	0.15
20	A	995	961	0.00
21	A	961	928	2.77
22	A	886	855	0.13
23	A	834	806	16.21
24	A	753	727	71.94
25	A	705	680	12.11
26	A	654	631	2.33
27	A	608	587	0.20
28	A	468	452	2.88
29	A	412	398	0.04
30	A	263	254	0.12
31	A	214	207	0.43
32	A	83	80	0.29
33	A	50	48	0.01
34	E	3194	3085	11.93
34	E	3194	3085	11.92
35	E	3185	3076	46.80
35	E	3185	3076	46.78
36	E	3171	3062	15.97
36	E	3171	3062	15.96
37	E	3156	3048	1.95
37	E	3156	3048	1.94
38	E	3146	3039	3.52
38	E	3146	3039	3.52
39	E	1649	1592	13.57
39	E	1649	1592	13.57
40	E	1633	1577	0.74
40	E	1633	1577	0.74
41	E	1515	1463	19.86
41	E	1515	1463	19.86
42	E	1473	1423	5.89
42	E	1473	1423	5.89
43	E	1384	1336	2.21
43	E	1384	1336	2.21
44	E	1349	1303	0.61
44	E	1349	1303	0.61
45	E	1289	1245	3.18
45	E	1289	1245	3.18
46	E	1208	1166	0.07
46	E	1208	1166	0.07
47	E	1187	1147	1.47
47	E	1187	1147	1.47
48	E	1159	1119	0.02
48	E	1159	1119	0.02
49	E	1093	1055	1.14
49	E	1093	1055	1.14
50	E	1045	1009	9.92
50	E	1045	1009	9.93
51	E	1014	979	0.01
51	E	1014	979	0.01
52	E	1005	970	0.05
52	E	1005	970	0.05
53	E	993	959	3.06
53	E	993	959	3.07
54	E	953	920	2.33
54	E	953	920	2.33
55	E	882	852	0.18
55	E	882	852	0.18
56	E	867	837	2.02
56	E	867	837	2.02
57	E	780	753	70.01
57	E	780	753	70.02
58	E	706	682	34.53
58	E	706	682	34.53
59	E	613	592	4.73
59	E	613	592	4.74
60	E	597	576	13.38
60	E	597	576	13.38
61	E	492	475	3.55
61	E	492	475	3.55
62	E	408	394	0.18
62	E	408	394	0.18
63	E	293	283	0.55
63	E	293	283	0.55
64	E	229	221	0.59
64	E	229	221	0.59
65	E	62	60	0.18
65	E	62	60	0.18
66	E	33	31	0.03
66	E	33	31	0.03

Unscaled Zero Point Vibrational Energy (zpe) 63458.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 61281.5 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-31G*

A	B	C
0.01268	0.01268	0.00740

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
H2	0.000	0.000	1.878
C3	0.000	1.480	0.346
C4	1.282	-0.740	0.346
C5	-1.282	-0.740	0.346
C6	0.715	1.945	-0.788
C7	1.327	-1.591	-0.788
C8	-2.042	-0.354	-0.788
C9	-0.775	2.406	1.095
C10	2.471	-0.532	1.095
C11	-1.696	-1.874	1.095
C12	0.646	3.308	-1.171
C13	2.542	-2.213	-1.171
C14	-3.188	-1.095	-1.171
C15	-0.841	3.769	0.719
C16	3.685	-1.156	0.719
C17	-2.843	-2.613	0.719
C18	-0.131	4.226	-0.421
C19	3.725	-2.000	-0.421
C20	-3.594	-2.226	-0.421
H21	1.327	1.252	-1.369
H22	0.421	-1.776	-1.369
H23	-1.748	0.524	-1.369
H24	-1.333	2.057	1.970
H25	2.448	0.126	1.970
H26	-1.115	-2.183	1.970
H27	1.203	3.651	-2.049
H28	2.561	-2.867	-2.049
H29	-3.763	-0.784	-2.049
H30	-1.441	4.468	1.310
H31	4.590	-0.986	1.310
H32	-3.149	-3.482	1.310
H33	-0.178	5.279	-0.715
H34	4.661	-2.485	-0.715
H35	-4.483	-2.794	-0.715

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		1.1058	1.5403	1.5403	1.5403	2.5937	2.5937	2.5937	2.5480	2.5480	2.5480	3.8909	3.8909	3.8909	3.8619	3.8619	3.8619	4.3931	4.3931	4.3931	2.8137	2.8137	2.8137	2.7278	2.7278	2.7278	4.7684	4.7684	4.7684	4.7252	4.7252	4.7252	5.4874	5.4874	5.4874
H2	1.1058		2.1304	2.1304	2.1304	3.3765	3.3765	3.3765	2.6462	2.6462	2.6462	4.5452	4.5452	4.5452	4.0318	4.0318	4.0318	4.8125	4.8125	4.8125	3.7251	3.7251	3.7251	2.4525	2.4525	2.4525	5.4954	5.4954	5.4954	4.7288	4.7288	4.7288	5.8842	5.8842	5.8842
C3	1.5403	2.1304		2.5635	2.5635	1.4184	3.5325	2.9690	1.4206	3.2734	3.8323	2.4617	4.7334	4.3697	2.4668	4.5455	4.9976	2.8539	5.1549	5.2195	2.1808	3.7037	2.6290	2.1787	3.2346	4.1588	3.4488	5.5848	5.0024	3.4545	5.2989	5.9553	3.9483	6.2106	6.2838
C4	1.5403	2.1304	2.5635		2.5635	2.9690	1.4184	3.5325	3.8323	1.4206	3.2734	4.3697	2.4617	4.7334	4.9976	2.4668	4.5455	5.2195	2.8539	5.1549	2.6290	2.1808	3.7037	4.1588	2.1787	3.2346	5.0024	3.4488	5.5848	5.9553	3.4545	5.2989	6.2838	3.9483	6.2106
C5	1.5403	2.1304	2.5635	2.5635		3.5325	2.9690	1.4184	3.2734	3.8323	1.4206	4.7334	4.3697	2.4617	4.5455	4.9976	2.4668	5.1549	5.2195	2.8539	3.7037	2.6290	2.1808	3.2346	4.1588	2.1787	5.5848	5.0024	3.4488	5.2989	5.9553	3.4545	6.2106	6.2838	3.9483
C6	2.5937	3.3765	1.4184	2.9690	3.5325		3.5887	3.5887	2.4443	3.5727	4.8926	1.4180	4.5582	4.9616	2.8316	4.5501	5.9750	2.4602	4.9758	6.0082	1.0926	3.7769	2.9020	3.4365	3.7307	5.2904	2.1772	5.3059	5.3935	3.9261	5.2924	6.9840	3.4525	5.9333	7.0337
C7	2.5937	3.3765	3.5325	1.4184	2.9690	3.5887		3.5887	4.8926	2.4443	3.5727	4.9616	1.4180	4.5582	5.9750	2.8316	4.5501	6.0082	2.4602	4.9758	2.9020	1.0926	3.7769	5.2904	3.4365	3.7307	5.3935	2.1772	5.3059	6.9840	3.9261	5.2924	7.0337	3.4525	5.9333
C8	2.5937	3.3765	2.9690	3.5325	1.4184	3.5887	3.5887		3.5727	4.8926	2.4443	4.5582	4.9616	1.4180	4.5501	5.9750	2.8316	4.9758	6.0082	2.4602	3.7769	2.9020	1.0926	3.7307	5.2904	3.4365	5.3059	5.3935	2.1772	5.2924	6.9840	3.9261	5.9333	7.0337	3.4525
C9	2.5480	2.6462	1.4206	3.8323	3.2734	2.4443	4.8926	3.5727		4.3778	4.3778	2.8221	6.1215	4.8181	1.4153	5.7193	5.4415	2.4543	6.4772	5.6306	3.4383	4.9984	3.2499	1.0952	4.0433	4.6836	3.9167	6.9865	5.3844	2.1777	6.3506	6.3521	3.4474	7.5327	6.6379
C10	2.5480	2.6462	3.2734	1.4206	3.8323	3.5727	2.4443	4.8926	4.3778		4.3778	4.8181	2.8221	6.1215	5.4415	1.4153	5.7193	5.6306	2.4543	6.4772	3.2499	3.4383	4.9984	4.6836	1.0952	4.0433	5.3844	3.9167	6.9865	6.3521	2.1777	6.3506	6.6379	3.4474	7.5327
C11	2.5480	2.6462	3.8323	3.2734	1.4206	4.8926	3.5727	2.4443	4.3778	4.3778		6.1215	4.8181	2.8221	5.7193	5.4415	1.4153	6.4772	5.6306	2.4543	4.9984	3.2499	3.4383	4.0433	4.6836	1.0952	6.9865	5.3844	3.9167	6.3506	6.3521	2.1777	7.5327	6.6379	3.4474
C12	3.8909	4.5452	2.4617	4.3697	4.7334	1.4180	4.9616	4.5582	2.8221	4.8181	6.1215		5.8384	5.8384	2.4482	5.7213	7.1278	1.4168	6.1825	7.0123	2.1756	5.0928	3.6774	3.9173	4.8209	6.5662	1.0947	6.5250	6.0795	3.4429	6.3368	8.1646	2.1841	7.0638	7.9841
C13	3.8909	4.5452	4.7334	2.4617	4.3697	4.5582	1.4180	4.9616	6.1215	2.8221	4.8181	5.8384		5.8384	7.1278	2.4482	5.7213	7.0123	1.4168	6.1825	3.6774	2.1756	5.0928	6.5662	3.9173	4.8209	6.0795	1.0947	6.5250	8.1646	3.4429	6.3368	7.9841	2.1841	7.0638
C14	3.8909	4.5452	4.3697	4.7334	2.4617	4.9616	4.5582	1.4180	4.8181	6.1215	2.8221	5.8384	5.8384		5.7213	7.1278	2.4482	6.1825	7.0123	1.4168	5.0928	3.6774	2.1756	4.8209	6.5662	3.9173	6.5250	6.0795	1.0947	6.3368	8.1646	3.4429	7.0638	7.9841	2.1841
C15	3.8619	4.0318	2.4668	4.9976	4.5455	2.8316	5.9750	4.5501	1.4153	5.4415	5.7193	2.4482	7.1278	5.7213		6.6883	6.6883	1.4186	7.4450	6.6944	3.9241	6.0573	3.9639	2.1766	5.0651	6.0875	3.4424	7.9542	6.0767	1.0945	7.2428	7.6318	2.1853	8.4524	7.6407
C16	3.8619	4.0318	4.5455	2.4668	4.9976	4.5501	2.8316	5.9750	5.7193	1.4153	5.4415	5.7213	2.4482	7.1278	6.6883		6.6883	6.6944	1.4186	7.4450	3.9639	3.9241	6.0573	6.0875	2.1766	5.0651	6.0767	3.4424	7.9542	7.6318	1.0945	7.2428	7.6407	2.1853	8.4524
C17	3.8619	4.0318	4.9976	4.5455	2.4668	5.9750	4.5501	2.8316	5.4415	5.7193	1.4153	7.1278	5.7213	2.4482	6.6883	6.6883		7.4450	6.6944	1.4186	6.0573	3.9639	3.9241	5.0651	6.0875	2.1766	7.9542	6.0767	3.4424	7.2428	7.6318	1.0945	8.4524	7.6407	2.1853
C18	4.3931	4.8125	2.8539	5.2195	5.1549	2.4602	6.0082	4.9758	2.4543	5.6306	6.4772	1.4168	7.0123	6.1825	1.4186	6.6944	7.4450		7.3230	7.3230	3.4454	6.1009	4.1501	3.4446	5.4013	6.9103	2.1813	7.7593	6.3993	2.1842	7.2418	8.4566	1.0945	8.2514	8.2647
C19	4.3931	4.8125	5.1549	2.8539	5.2195	4.9758	2.4602	6.0082	6.4772	2.4543	5.6306	6.1825	1.4168	7.0123	7.4450	1.4186	6.6944	7.3230		7.3230	4.1501	3.4454	6.1009	6.9103	3.4446	5.4013	6.3993	2.1813	7.7593	8.4566	2.1842	7.2418	8.2647	1.0945	8.2514
C20	4.3931	4.8125	5.2195	5.1549	2.8539	6.0082	4.9758	2.4602	5.6306	6.4772	2.4543	7.0123	6.1825	1.4168	6.6944	7.4450	1.4186	7.3230	7.3230		6.1009	4.1501	3.4454	5.4013	6.9103	3.4446	7.7593	6.3993	2.1813	7.2418	8.4566	2.1842	8.2514	8.2647	1.0945
H21	2.8137	3.7251	2.1808	2.6290	3.7037	1.0926	2.9020	3.7769	3.4383	3.2499	4.9984	2.1756	3.6774	5.0928	3.9241	3.9639	6.0573	3.4454	4.1501	6.1009		3.1603	3.1603	4.3446	3.6979	5.3770	2.4969	4.3531	5.5249	5.0185	4.7783	7.0445	4.3490	5.0505	7.1102
H22	2.8137	3.7251	3.7037	2.1808	2.6290	3.7769	1.0926	2.9020	4.9984	3.4383	3.2499	5.0928	2.1756	3.6774	6.0573	3.9241	3.9639	6.1009	3.4454	4.1501	3.1603		3.1603	5.3770	4.3446	3.6979	5.5249	2.4969	4.3531	7.0445	5.0185	4.7783	7.1102	4.3490	5.0505
H23	2.8137	3.7251	2.6290	3.7037	2.1808	2.9020	3.7769	1.0926	3.2499	4.9984	3.4383	3.6774	5.0928	2.1756	3.9639	6.0573	3.9241	4.1501	6.1009	3.4454	3.1603	3.1603		3.6979	5.3770	4.3446	4.3531	5.5249	2.4969	4.7783	7.0445	5.0185	5.0505	7.1102	4.3490
H24	2.7278	2.4525	2.1787	4.1588	3.2346	3.4365	5.2904	3.7307	1.0952	4.6836	4.0433	3.9173	6.5662	4.8209	2.1766	6.0875	5.0651	3.4446	6.9103	5.4013	4.3446	5.3770	3.6979		4.2450	4.2450	5.0119	7.4535	5.4891	2.5021	6.6911	5.8660	4.3500	7.9850	6.3765
H25	2.7278	2.4525	3.2346	2.1787	4.1588	3.7307	3.4365	5.2904	4.0433	1.0952	4.6836	4.8209	3.9173	6.5662	5.0651	2.1766	6.0875	5.4013	3.4446	6.9103	3.6979	4.3446	5.3770	4.2450		4.2450	5.4891	5.0119	7.4535	5.8660	2.5021	6.6911	6.3765	4.3500	7.9850
H26	2.7278	2.4525	4.1588	3.2346	2.1787	5.2904	3.7307	3.4365	4.6836	4.0433	1.0952	6.5662	4.8209	3.9173	6.0875	5.0651	2.1766	6.9103	5.4013	3.4446	5.3770	3.6979	4.3446	4.2450	4.2450		7.4535	5.4891	5.0119	6.6911	5.8660	2.5021	7.9850	6.3765	4.3500
H27	4.7684	5.4954	3.4488	5.0024	5.5848	2.1772	5.3935	5.3059	3.9167	5.3844	6.9865	1.0947	6.0795	6.5250	3.4424	6.0767	7.9542	2.1813	6.3993	7.7593	2.4969	5.5249	4.3531	5.0119	5.4891	7.4535		6.6585	6.6585	4.3515	6.6530	9.0055	2.5171	7.1693	8.6973
H28	4.7684	5.4954	5.5848	3.4488	5.0024	5.3059	2.1772	5.3935	6.9865	3.9167	5.3844	6.5250	1.0947	6.0795	7.9542	3.4424	6.0767	7.7593	2.1813	6.3993	4.3531	2.4969	5.5249	7.4535	5.0119	5.4891	6.6585		6.6585	9.0055	4.3515	6.6530	8.6973	2.5171	7.1693
H29	4.7684	5.4954	5.0024	5.5848	3.4488	5.3935	5.3059	2.1772	5.3844	6.9865	3.9167	6.0795	6.5250	1.0947	6.0767	7.9542	3.4424	6.3993	7.7593	2.1813	5.5249	4.3531	2.4969	5.4891	7.4535	5.0119	6.6585	6.6585		6.6530	9.0055	4.3515	7.1693	8.6973	2.5171
H30	4.7252	4.7288	3.4545	5.9553	5.2989	3.9261	6.9840	5.2924	2.1777	6.3521	6.3506	3.4429	8.1646	6.3368	1.0945	7.6318	7.2428	2.1842	8.4566	7.2418	5.0185	7.0445	4.7783	2.5021	5.8660	6.6911	4.3515	9.0055	6.6530		8.1312	8.1312	2.5203	9.4698	8.1294
H31	4.7252	4.7288	5.2989	3.4545	5.9553	5.2924	3.9261	6.9840	6.3506	2.1777	6.3521	6.3368	3.4429	8.1646	7.2428	1.0945	7.6318	7.2418	2.1842	8.4566	4.7783	5.0185	7.0445	6.6911	2.5021	5.8660	6.6530	4.3515	9.0055	8.1312		8.1312	8.1294	2.5203	9.4698
H32	4.7252	4.7288	5.9553	5.2989	3.4545	6.9840	5.2924	3.9261	6.3521	6.3506	2.1777	8.1646	6.3368	3.4429	7.6318	7.2428	1.0945	8.4566	7.2418	2.1842	7.0445	4.7783	5.0185	5.8660	6.6911	2.5021	9.0055	6.6530	4.3515	8.1312	8.1312		9.4698	8.1294	2.5203
H33	5.4874	5.8842	3.9483	6.2838	6.2106	3.4525	7.0337	5.9333	3.4474	6.6379	7.5327	2.1841	7.9841	7.0638	2.1853	7.6407	8.4524	1.0945	8.2647	8.2514	4.3490	7.1102	5.0505	4.3500	6.3765	7.9850	2.5171	8.6973	7.1693	2.5203	8.1294	9.4698		9.1489	9.1489
H34	5.4874	5.8842	6.2106	3.9483	6.2838	5.9333	3.4525	7.0337	7.5327	3.4474	6.6379	7.0638	2.1841	7.9841	8.4524	2.1853	7.6407	8.2514	1.0945	8.2647	5.0505	4.3490	7.1102	7.9850	4.3500	6.3765	7.1693	2.5171	8.6973	9.4698	2.5203	8.1294	9.1489		9.1489
H35	5.4874	5.8842	6.2838	6.2106	3.9483	7.0337	5.9333	3.4525	6.6379	7.5327	3.4474	7.9841	7.0638	2.1841	7.6407	8.4524	2.1853	8.2647	8.2514	1.0945	7.1102	5.0505	4.3490	6.3765	7.9850	4.3500	8.6973	7.1693	2.5171	8.1294	9.4698	2.5203	9.1489	9.1489

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.427	C1	C3	C9	118.703
C1	C4	C7	122.427	C1	C4	C10	118.703
C1	C5	C8	122.427	C1	C5	C11	118.703
H2	C1	C3	106.080	H2	C1	C4	106.080
H2	C1	C5	106.080	C3	C1	C4	112.639
C3	C1	C5	112.639	C3	C6	C12	120.427
C3	C6	H21	120.011	C3	C9	C15	120.886
C3	C9	H24	119.433	C4	C1	C5	112.639
C4	C7	C13	120.427	C4	C7	H22	120.011
C4	C10	C16	120.886	C4	C10	H25	119.433
C5	C8	C14	120.427	C5	C8	H23	120.011
C5	C11	C17	120.886	C5	C11	H26	119.433
C6	C3	C9	118.847	C6	C12	C18	120.424
C6	C12	H27	119.546	C7	C4	C10	118.847
C7	C13	C19	120.424	C7	C13	H28	119.546
C8	C5	C11	118.847	C8	C14	C20	120.424
C8	C14	H29	119.546	C9	C15	C18	120.001
C9	C15	H30	119.836	C10	C16	C19	120.001
C10	C16	H31	119.836	C11	C17	C20	120.001
C11	C17	H32	119.836	C12	C5	H21	26.461
C12	C18	C15	119.413	C12	C18	H33	120.317
C13	C7	H22	119.561	C13	C19	C16	119.413
C13	C19	H34	120.317	C14	C8	H23	119.561
C14	C20	C17	119.413	C14	C20	H35	120.317
C15	C9	H24	119.680	C15	C18	H33	120.270
C16	C10	H25	119.680	C16	C19	H34	120.270
C17	C11	H26	119.680	C17	C20	H35	120.270
C18	C12	H27	120.029	C18	C15	H30	120.162
C19	C13	H28	120.029	C19	C16	H31	120.162
C20	C14	H29	120.029	C20	C17	H32	120.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.781
2	H	0.219
3	C	0.096
4	C	0.096
5	C	0.096
6	C	-0.086
7	C	-0.086
8	C	-0.086
9	C	-0.259
10	C	-0.259
11	C	-0.259
12	C	-0.473
13	C	-0.473
14	C	-0.473
15	C	-0.366
16	C	-0.366
17	C	-0.366
18	C	-0.275
19	C	-0.275
20	C	-0.275
21	H	0.338
22	H	0.338
23	H	0.338
24	H	0.318
25	H	0.318
26	H	0.318
27	H	0.299
28	H	0.299
29	H	0.299
30	H	0.301
31	H	0.301
32	H	0.301
33	H	0.295
34	H	0.295
35	H	0.295

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	-0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.780	0.000	0.000
y	0.000	-104.780	0.000
z	0.000	0.000	-103.888

Traceless
	x	y	z
x	-0.446	0.000	0.000
y	0.000	-0.446	0.000
z	0.000	0.000	0.892

Polar
3z²-r²	1.785
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	32.017	0.001	0.000
y	0.001	32.017	0.000
z	0.000	0.000	24.229

<r²> (average value of r²) Å²

<r²>	1062.165
(<r²>)^1/2	32.591

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/CEP-31G*

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-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)