CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-733.547510
Energy at 298.15K
HF Energy	-733.547510
Nuclear repulsion energy	1271.925043

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3104	9.47
2	A	3217	3092	28.84
3	A	3216	3091	39.62
4	A	3190	3067	0.15
5	A	3181	3058	6.19
6	A	3044	2926	14.65
7	A	1655	1591	0.03
8	A	1628	1565	3.67
9	A	1524	1465	8.24
10	A	1475	1418	15.16
11	A	1377	1324	0.77
12	A	1352	1300	1.54
13	A	1225	1178	0.57
14	A	1204	1157	0.03
15	A	1191	1145	0.04
16	A	1113	1070	19.10
17	A	1050	1009	0.37
18	A	1040	1000	0.14
19	A	1022	982	0.15
20	A	1016	977	0.00
21	A	973	935	1.93
22	A	894	859	0.03
23	A	852	819	8.00
24	A	758	729	54.74
25	A	731	703	30.38
26	A	679	653	5.22
27	A	636	611	0.31
28	A	484	465	3.70
29	A	422	406	0.03
30	A	269	258	0.10
31	A	216	208	0.54
32	A	87	84	0.30
33	A	49	47	0.00
34	E	3229	3104	31.36
34	E	3228	3103	30.70
35	E	3215	3091	38.63
35	E	3204	3080	38.25
36	E	3203	3079	20.42
36	E	3203	3079	21.10
37	E	3190	3066	0.29
37	E	3190	3066	0.30
38	E	3180	3057	6.83
38	E	3180	3057	7.44
39	E	1650	1587	15.97
39	E	1650	1586	16.03
40	E	1633	1569	0.28
40	E	1632	1569	0.27
41	E	1525	1466	25.77
41	E	1525	1466	31.22
42	E	1483	1426	5.78
42	E	1483	1426	6.02
43	E	1391	1337	0.03
43	E	1390	1336	0.04
44	E	1379	1325	1.08
44	E	1378	1325	1.02
45	E	1304	1254	1.38
45	E	1304	1253	1.33
46	E	1230	1182	0.48
46	E	1229	1182	0.45
47	E	1223	1176	1.29
47	E	1223	1175	1.36
48	E	1204	1158	0.04
48	E	1204	1157	0.09
49	E	1107	1065	1.61
49	E	1107	1064	1.58
50	E	1052	1011	12.82
50	E	1052	1011	12.82
51	E	1042	1002	0.08
51	E	1039	999	0.08
52	E	1025	986	0.09
52	E	1023	983	0.13
53	E	1018	979	0.56
53	E	1018	978	0.49
54	E	967	929	2.66
54	E	966	929	2.61
55	E	890	855	0.08
55	E	889	854	0.11
56	E	878	844	1.61
56	E	878	844	1.64
57	E	790	759	43.76
57	E	789	758	43.40
58	E	730	702	54.15
58	E	730	702	53.02
59	E	639	614	4.14
59	E	639	614	4.26
60	E	624	600	15.47
60	E	624	599	15.54
61	E	510	491	5.30
61	E	510	490	5.25
62	E	419	403	0.20
62	E	419	402	0.19
63	E	301	289	0.56
63	E	300	289	0.55
64	E	235	226	0.70
64	E	233	224	0.70
65	E	65	63	0.20
65	E	65	62	0.20
66	E	32	31	0.03
66	E	29	28	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64345.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 61855.7 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/SDD

A	B	C
0.01272	0.01272	0.00743

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.755
H2	0.000	0.000	1.855
C3	0.000	1.480	0.332
C4	1.282	-0.740	0.332
C5	-1.282	-0.740	0.332
C6	0.702	1.949	-0.798
C7	1.337	-1.582	-0.798
C8	-2.039	-0.367	-0.798
C9	-0.754	2.406	1.088
C10	2.460	-0.550	1.088
C11	-1.706	-1.856	1.088
C12	0.650	3.309	-1.164
C13	2.540	-2.217	-1.164
C14	-3.190	-1.091	-1.164
C15	-0.808	3.763	0.728
C16	3.663	-1.182	0.728
C17	-2.855	-2.581	0.728
C18	-0.105	4.221	-0.404
C19	3.708	-2.020	-0.404
C20	-3.604	-2.201	-0.404
H21	1.300	1.258	-1.385
H22	0.439	-1.755	-1.385
H23	-1.740	0.497	-1.385
H24	-1.305	2.058	1.961
H25	2.435	0.101	1.961
H26	-1.130	-2.159	1.961
H27	1.201	3.652	-2.037
H28	2.563	-2.866	-2.037
H29	-3.763	-0.786	-2.037
H30	-1.391	4.460	1.326
H31	4.558	-1.025	1.326
H32	-3.167	-3.435	1.326
H33	-0.141	5.271	-0.685
H34	4.636	-2.513	-0.685
H35	-4.495	-2.758	-0.685

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		1.1004	1.5391	1.5391	1.5391	2.5889	2.5889	2.5889	2.5430	2.5430	2.5430	3.8797	3.8797	3.8797	3.8490	3.8490	3.8490	4.3789	4.3789	4.3789	2.8024	2.8024	2.8024	2.7194	2.7194	2.7194	4.7514	4.7514	4.7514	4.7069	4.7069	4.7069	5.4664	5.4664	5.4664
H2	1.1004		2.1238	2.1238	2.1238	3.3662	3.3662	3.3662	2.6351	2.6351	2.6351	4.5262	4.5262	4.5262	4.0106	4.0106	4.0106	4.7892	4.7892	4.7892	3.7115	3.7115	3.7115	2.4395	2.4395	2.4395	5.4710	5.4710	5.4710	4.7020	4.7020	4.7020	5.8533	5.8533	5.8533
C3	1.5391	2.1238		2.5632	2.5632	1.4105	3.5272	2.9737	1.4135	3.2780	3.8224	2.4506	4.7287	4.3621	2.4542	4.5453	4.9801	2.8406	5.1519	5.2037	2.1655	3.6887	2.6345	2.1662	3.2381	4.1443	3.4313	5.5737	4.9910	3.4359	5.2953	5.9306	3.9282	6.2025	6.2607
C4	1.5391	2.1238	2.5632		2.5632	2.9737	1.4105	3.5272	3.8224	1.4135	3.2780	4.3621	2.4506	4.7287	4.9801	2.4542	4.5453	5.2037	2.8406	5.1519	2.6345	2.1655	3.6887	4.1443	2.1662	3.2381	4.9910	3.4313	5.5737	5.9306	3.4359	5.2953	6.2607	3.9282	6.2025
C5	1.5391	2.1238	2.5632	2.5632		3.5272	2.9737	1.4105	3.2780	3.8224	1.4135	4.7287	4.3621	2.4506	4.5453	4.9801	2.4542	5.1519	5.2037	2.8406	3.6887	2.6345	2.1655	3.2381	4.1443	2.1662	5.5737	4.9910	3.4313	5.2953	5.9306	3.4359	6.2025	6.2607	3.9282
C6	2.5889	3.3662	1.4105	2.9737	3.5272		3.5880	3.5880	2.4264	3.5909	4.8821	1.4090	4.5686	4.9526	2.8106	4.5716	5.9586	2.4432	4.9946	5.9931	1.0866	3.7595	2.9006	3.4136	3.7458	5.2771	2.1646	5.3087	5.3811	3.8984	5.3128	6.9617	3.4297	5.9499	7.0124
C7	2.5889	3.3662	3.5272	1.4105	2.9737	3.5880		3.5880	4.8821	2.4264	3.5909	4.9526	1.4090	4.5686	5.9586	2.8106	4.5716	5.9931	2.4432	4.9946	2.9006	1.0866	3.7595	5.2771	3.4136	3.7458	5.3811	2.1646	5.3087	6.9617	3.8984	5.3128	7.0124	3.4297	5.9499
C8	2.5889	3.3662	2.9737	3.5272	1.4105	3.5880	3.5880		3.5909	4.8821	2.4264	4.5686	4.9526	1.4090	4.5716	5.9586	2.8106	4.9946	5.9931	2.4432	3.7595	2.9006	1.0866	3.7458	5.2771	3.4136	5.3087	5.3811	2.1646	5.3128	6.9617	3.8984	5.9499	7.0124	3.4297
C9	2.5430	2.6351	1.4135	3.8224	3.2780	2.4264	4.8821	3.5909		4.3665	4.3665	2.8038	6.1073	4.8206	1.4057	5.7018	5.4234	2.4387	6.4596	5.6188	3.4143	4.9855	3.2762	1.0889	4.0302	4.6628	3.8916	6.9685	5.3864	2.1641	6.3283	6.3238	3.4254	7.5095	6.6182
C10	2.5430	2.6351	3.2780	1.4135	3.8224	3.5909	2.4264	4.8821	4.3665		4.3665	4.8206	2.8038	6.1073	5.4234	1.4057	5.7018	5.6188	2.4387	6.4596	3.2762	3.4143	4.9855	4.6628	1.0889	4.0302	5.3864	3.8916	6.9685	6.3238	2.1641	6.3283	6.6182	3.4254	7.5095
C11	2.5430	2.6351	3.8224	3.2780	1.4135	4.8821	3.5909	2.4264	4.3665	4.3665		6.1073	4.8206	2.8038	5.7018	5.4234	1.4057	6.4596	5.6188	2.4387	4.9855	3.2762	3.4143	4.0302	4.6628	1.0889	6.9685	5.3864	3.8916	6.3283	6.3238	2.1641	7.5095	6.6182	3.4254
C12	3.8797	4.5262	2.4506	4.3621	4.7287	1.4090	4.9526	4.5686	2.8038	4.8206	6.1073		5.8403	5.8403	2.4316	5.7291	7.1104	1.4072	6.1906	7.0022	2.1627	5.0729	3.6965	3.8928	4.8209	6.5449	1.0878	6.5227	6.0835	3.4194	6.3446	8.1391	2.1700	7.0718	7.9689
C13	3.8797	4.5262	4.7287	2.4506	4.3621	4.5686	1.4090	4.9526	6.1073	2.8038	4.8206	5.8403		5.8403	7.1104	2.4316	5.7291	7.0022	1.4072	6.1906	3.6965	2.1627	5.0729	6.5449	3.8928	4.8209	6.0835	1.0878	6.5227	8.1391	3.4194	6.3446	7.9689	2.1700	7.0718
C14	3.8797	4.5262	4.3621	4.7287	2.4506	4.9526	4.5686	1.4090	4.8206	6.1073	2.8038	5.8403	5.8403		5.7291	7.1104	2.4316	6.1906	7.0022	1.4072	5.0729	3.6965	2.1627	4.8209	6.5449	3.8928	6.5227	6.0835	1.0878	6.3446	8.1391	3.4194	7.0718	7.9689	2.1700
C15	3.8490	4.0106	2.4542	4.9801	4.5453	2.8106	5.9586	4.5716	1.4057	5.4234	5.7018	2.4316	7.1104	5.7291		6.6666	6.6666	1.4095	7.4245	6.6838	3.8971	6.0393	4.0002	2.1621	5.0446	6.0582	3.4195	7.9343	6.0892	1.0877	7.2167	7.5984	2.1715	8.4277	7.6234
C16	3.8490	4.0106	4.5453	2.4542	4.9801	4.5716	2.8106	5.9586	5.7018	1.4057	5.4234	5.7291	2.4316	7.1104	6.6666		6.6666	6.6838	1.4095	7.4245	4.0002	3.8971	6.0393	6.0582	2.1621	5.0446	6.0892	3.4195	7.9343	7.5984	1.0877	7.2167	7.6234	2.1715	8.4277
C17	3.8490	4.0106	4.9801	4.5453	2.4542	5.9586	4.5716	2.8106	5.4234	5.7018	1.4057	7.1104	5.7291	2.4316	6.6666	6.6666		7.4245	6.6838	1.4095	6.0393	4.0002	3.8971	5.0446	6.0582	2.1621	7.9343	6.0892	3.4195	7.2167	7.5984	1.0877	8.4277	7.6234	2.1715
C18	4.3789	4.7892	2.8406	5.2037	5.1519	2.4432	5.9931	4.9946	2.4387	5.6188	6.4596	1.4072	7.0022	6.1906	1.4095	6.6838	7.4245		7.3139	7.3139	3.4233	6.0808	4.1840	3.4228	5.3872	6.8819	2.1666	7.7468	6.4132	2.1691	7.2292	8.4256	1.0876	8.2406	8.2502
C19	4.3789	4.7892	5.1519	2.8406	5.2037	4.9946	2.4432	5.9931	6.4596	2.4387	5.6188	6.1906	1.4072	7.0022	7.4245	1.4095	6.6838	7.3139		7.3139	4.1840	3.4233	6.0808	6.8819	3.4228	5.3872	6.4132	2.1666	7.7468	8.4256	2.1691	7.2292	8.2502	1.0876	8.2406
C20	4.3789	4.7892	5.2037	5.1519	2.8406	5.9931	4.9946	2.4432	5.6188	6.4596	2.4387	7.0022	6.1906	1.4072	6.6838	7.4245	1.4095	7.3139	7.3139		6.0808	4.1840	3.4233	5.3872	6.8819	3.4228	7.7468	6.4132	2.1666	7.2292	8.4256	2.1691	8.2406	8.2502	1.0876
H21	2.8024	3.7115	2.1655	2.6345	3.6887	1.0866	2.9006	3.7595	3.4143	3.2762	4.9855	2.1627	3.6965	5.0729	3.8971	4.0002	6.0393	3.4233	4.1840	6.0808		3.1336	3.1336	4.3160	3.7182	5.3650	2.4835	4.3618	5.4995	4.9848	4.8141	7.0235	4.3218	5.0832	7.0852
H22	2.8024	3.7115	3.6887	2.1655	2.6345	3.7595	1.0866	2.9006	4.9855	3.4143	3.2762	5.0729	2.1627	3.6965	6.0393	3.8971	4.0002	6.0808	3.4233	4.1840	3.1336		3.1336	5.3650	4.3160	3.7182	5.4995	2.4835	4.3618	7.0235	4.9848	4.8141	7.0852	4.3218	5.0832
H23	2.8024	3.7115	2.6345	3.6887	2.1655	2.9006	3.7595	1.0866	3.2762	4.9855	3.4143	3.6965	5.0729	2.1627	4.0002	6.0393	3.8971	4.1840	6.0808	3.4233	3.1336	3.1336		3.7182	5.3650	4.3160	4.3618	5.4995	2.4835	4.8141	7.0235	4.9848	5.0832	7.0852	4.3218
H24	2.7194	2.4395	2.1662	4.1443	3.2381	3.4136	5.2771	3.7458	1.0889	4.6628	4.0302	3.8928	6.5449	4.8209	2.1621	6.0582	5.0446	3.4228	6.8819	5.3872	4.3160	5.3650	3.7182		4.2213	4.2213	4.9806	7.4293	5.4882	2.4860	6.6551	5.8349	4.3221	7.9496	6.3540
H25	2.7194	2.4395	3.2381	2.1662	4.1443	3.7458	3.4136	5.2771	4.0302	1.0889	4.6628	4.8209	3.8928	6.5449	5.0446	2.1621	6.0582	5.3872	3.4228	6.8819	3.7182	4.3160	5.3650	4.2213		4.2213	5.4882	4.9806	7.4293	5.8349	2.4860	6.6551	6.3540	4.3221	7.9496
H26	2.7194	2.4395	4.1443	3.2381	2.1662	5.2771	3.7458	3.4136	4.6628	4.0302	1.0889	6.5449	4.8209	3.8928	6.0582	5.0446	2.1621	6.8819	5.3872	3.4228	5.3650	3.7182	4.3160	4.2213	4.2213		7.4293	5.4882	4.9806	6.6551	5.8349	2.4860	7.9496	6.3540	4.3221
H27	4.7514	5.4710	3.4313	4.9910	5.5737	2.1646	5.3811	5.3087	3.8916	5.3864	6.9685	1.0878	6.0835	6.5227	3.4195	6.0892	7.9343	2.1666	6.4132	7.7468	2.4835	5.4995	4.3618	4.9806	5.4882	7.4293		6.6591	6.6591	4.3219	6.6678	8.9785	2.5003	7.1863	8.6810
H28	4.7514	5.4710	5.5737	3.4313	4.9910	5.3087	2.1646	5.3811	6.9685	3.8916	5.3864	6.5227	1.0878	6.0835	7.9343	3.4195	6.0892	7.7468	2.1666	6.4132	4.3618	2.4835	5.4995	7.4293	4.9806	5.4882	6.6591		6.6591	8.9785	4.3219	6.6678	8.6810	2.5003	7.1863
H29	4.7514	5.4710	4.9910	5.5737	3.4313	5.3811	5.3087	2.1646	5.3864	6.9685	3.8916	6.0835	6.5227	1.0878	6.0892	7.9343	3.4195	6.4132	7.7468	2.1666	5.4995	4.3618	2.4835	5.4882	7.4293	4.9806	6.6591	6.6591		6.6678	8.9785	4.3219	7.1863	8.6810	2.5003
H30	4.7069	4.7020	3.4359	5.9306	5.2953	3.8984	6.9617	5.3128	2.1641	6.3238	6.3283	3.4194	8.1391	6.3446	1.0877	7.5984	7.2167	2.1691	8.4256	7.2292	4.9848	7.0235	4.8141	2.4860	5.8349	6.6551	4.3219	8.9785	6.6678		8.0923	8.0923	2.5025	9.4339	8.1103
H31	4.7069	4.7020	5.2953	3.4359	5.9306	5.3128	3.8984	6.9617	6.3283	2.1641	6.3238	6.3446	3.4194	8.1391	7.2167	1.0877	7.5984	7.2292	2.1691	8.4256	4.8141	4.9848	7.0235	6.6551	2.4860	5.8349	6.6678	4.3219	8.9785	8.0923		8.0923	8.1103	2.5025	9.4339
H32	4.7069	4.7020	5.9306	5.2953	3.4359	6.9617	5.3128	3.8984	6.3238	6.3283	2.1641	8.1391	6.3446	3.4194	7.5984	7.2167	1.0877	8.4256	7.2292	2.1691	7.0235	4.8141	4.9848	5.8349	6.6551	2.4860	8.9785	6.6678	4.3219	8.0923	8.0923		9.4339	8.1103	2.5025
H33	5.4664	5.8533	3.9282	6.2607	6.2025	3.4297	7.0124	5.9499	3.4254	6.6182	7.5095	2.1700	7.9689	7.0718	2.1715	7.6234	8.4277	1.0876	8.2502	8.2406	4.3218	7.0852	5.0832	4.3221	6.3540	7.9496	2.5003	8.6810	7.1863	2.5025	8.1103	9.4339		9.1338	9.1338
H34	5.4664	5.8533	6.2025	3.9282	6.2607	5.9499	3.4297	7.0124	7.5095	3.4254	6.6182	7.0718	2.1700	7.9689	8.4277	2.1715	7.6234	8.2406	1.0876	8.2502	5.0832	4.3218	7.0852	7.9496	4.3221	6.3540	7.1863	2.5003	8.6810	9.4339	2.5025	8.1103	9.1338		9.1338
H35	5.4664	5.8533	6.2607	6.2025	3.9282	7.0124	5.9499	3.4297	6.6182	7.5095	3.4254	7.9689	7.0718	2.1700	7.6234	8.4277	2.1715	8.2502	8.2406	1.0876	7.0852	5.0832	4.3218	6.3540	7.9496	4.3221	8.6810	7.1863	2.5003	8.1103	9.4339	2.5025	9.1338	9.1338

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.677	C1	C3	C9	118.858
C1	C4	C7	122.677	C1	C4	C10	118.858
C1	C5	C8	122.677	C1	C5	C11	118.858
H2	C1	C3	105.949	H2	C1	C4	105.949
H2	C1	C5	105.949	C3	C1	C4	112.752
C3	C1	C5	112.752	C3	C6	C12	120.718
C3	C6	H21	119.707	C3	C9	C15	121.045
C3	C9	H24	119.340	C4	C1	C5	112.752
C4	C7	C13	120.718	C4	C7	H22	119.707
C4	C10	C16	121.045	C4	C10	H25	119.340
C5	C8	C14	120.718	C5	C8	H23	119.707
C5	C11	C17	121.045	C5	C11	H26	119.340
C6	C3	C9	118.452	C6	C12	C18	120.352
C6	C12	H27	119.657	C7	C4	C10	118.452
C7	C13	C19	120.352	C7	C13	H28	119.657
C8	C5	C11	118.452	C8	C14	C20	120.352
C8	C14	H29	119.657	C9	C15	C18	120.057
C9	C15	H30	119.901	C10	C16	C19	120.057
C10	C16	H31	119.901	C11	C17	C20	120.057
C11	C17	H32	119.901	C12	C5	H21	26.242
C12	C18	C15	119.377	C12	C18	H33	120.338
C13	C7	H22	119.570	C13	C19	C16	119.377
C13	C19	H34	120.338	C14	C8	H23	119.570
C14	C20	C17	119.377	C14	C20	H35	120.338
C15	C9	H24	119.615	C15	C18	H33	120.284
C16	C10	H25	119.615	C16	C19	H34	120.284
C17	C11	H26	119.615	C17	C20	H35	120.284
C18	C12	H27	119.991	C18	C15	H30	120.043
C19	C13	H28	119.991	C19	C16	H31	120.043
C20	C14	H29	119.991	C20	C17	H32	120.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.428
2	H	0.189
3	C	0.429
4	C	0.429
5	C	0.429
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	C	-0.413
10	C	-0.412
11	C	-0.413
12	C	-0.228
13	C	-0.228
14	C	-0.228
15	C	-0.222
16	C	-0.222
17	C	-0.222
18	C	-0.234
19	C	-0.234
20	C	-0.234
21	H	0.249
22	H	0.249
23	H	0.249
24	H	0.228
25	H	0.228
26	H	0.228
27	H	0.217
28	H	0.217
29	H	0.217
30	H	0.217
31	H	0.217
32	H	0.217
33	H	0.219
34	H	0.219
35	H	0.219

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	0.055	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.919	0.000	0.000
y	0.000	-105.921	-0.001
z	0.000	-0.001	-104.770

Traceless
	x	y	z
x	-0.574	0.000	0.000
y	0.000	-0.576	-0.001
z	0.000	-0.001	1.150

Polar
3z²-r²	2.300
x²-y²	0.002
xy	0.000
xz	0.000
yz	-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	30.069	-0.000	0.000
y	-0.000	30.068	0.000
z	0.000	0.000	23.186

<r²> (average value of r²) Å²

<r²>	1425.081
(<r²>)^1/2	37.750

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)