CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-733.538442
Energy at 298.15K
HF Energy	-733.538442
Nuclear repulsion energy	1284.266881

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3081	3.82
2	A	3228	3073	22.53
3	A	3220	3065	22.26
4	A	3211	3056	0.03
5	A	3201	3046	5.78
6	A	3055	2908	8.27
7	A	1682	1601	0.00
8	A	1655	1575	2.49
9	A	1542	1468	0.90
10	A	1492	1420	10.03
11	A	1379	1312	0.31
12	A	1345	1280	1.77
13	A	1212	1153	0.60
14	A	1200	1142	0.03
15	A	1187	1130	0.00
16	A	1117	1063	15.28
17	A	1064	1012	0.26
18	A	1021	972	0.07
19	A	1011	962	0.01
20	A	995	948	0.03
21	A	945	899	0.99
22	A	869	827	0.01
23	A	839	798	3.82
24	A	749	713	33.37
25	A	718	684	35.05
26	A	674	642	4.95
27	A	631	600	0.84
28	A	477	454	3.79
29	A	418	398	0.02
30	A	272	259	0.11
31	A	215	205	0.48
32	A	90	85	0.24
33	A	45	43	0.00
34	E	3237	3081	26.32
34	E	3237	3081	26.32
35	E	3228	3073	15.90
35	E	3228	3073	15.90
36	E	3220	3065	6.53
36	E	3220	3065	6.52
37	E	3210	3056	0.00
37	E	3210	3056	0.00
38	E	3200	3046	5.59
38	E	3200	3046	5.59
39	E	1676	1595	14.12
39	E	1676	1595	14.11
40	E	1659	1579	0.48
40	E	1659	1579	0.48
41	E	1542	1468	22.12
41	E	1542	1468	22.11
42	E	1498	1426	4.69
42	E	1498	1426	4.70
43	E	1388	1321	1.68
43	E	1388	1321	1.67
44	E	1367	1301	0.09
44	E	1367	1301	0.09
45	E	1294	1232	2.74
45	E	1294	1232	2.74
46	E	1223	1164	0.82
46	E	1223	1164	0.82
47	E	1210	1151	1.50
47	E	1210	1151	1.50
48	E	1188	1130	0.04
48	E	1188	1130	0.04
49	E	1113	1060	0.93
49	E	1113	1060	0.93
50	E	1066	1015	10.73
50	E	1066	1015	10.73
51	E	1021	972	1.50
51	E	1021	972	1.50
52	E	1010	961	0.02
52	E	1010	961	0.02
53	E	994	946	0.09
53	E	994	946	0.09
54	E	943	898	1.53
54	E	943	898	1.52
55	E	887	844	1.06
55	E	887	844	1.06
56	E	865	824	0.10
56	E	865	824	0.10
57	E	774	736	27.51
57	E	774	736	27.52
58	E	718	683	47.21
58	E	718	683	47.20
59	E	635	604	3.20
59	E	635	604	3.20
60	E	618	588	14.46
60	E	618	588	14.46
61	E	505	481	4.76
61	E	505	481	4.76
62	E	415	395	0.25
62	E	415	395	0.25
63	E	301	287	0.60
63	E	301	287	0.60
64	E	233	222	0.67
64	E	233	222	0.67
65	E	64	61	0.14
65	E	64	61	0.14
66	E	30	29	0.05
66	E	30	29	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64326.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 61226.1 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 mPW1PW91/6-31+G**

A	B	C
0.01299	0.01299	0.00757

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
H2	0.000	0.000	1.841
C3	0.000	1.466	0.327
C4	1.269	-0.733	0.327
C5	-1.269	-0.733	0.327
C6	0.703	1.935	-0.784
C7	1.324	-1.577	-0.784
C8	-2.027	-0.358	-0.784
C9	-0.756	2.378	1.072
C10	2.437	-0.535	1.072
C11	-1.682	-1.844	1.072
C12	0.646	3.281	-1.146
C13	2.518	-2.200	-1.146
C14	-3.164	-1.081	-1.146
C15	-0.813	3.721	0.715
C16	3.629	-1.157	0.715
C17	-2.817	-2.565	0.715
C18	-0.111	4.178	-0.399
C19	3.674	-1.993	-0.399
C20	-3.563	-2.185	-0.399
H21	1.308	1.247	-1.366
H22	0.426	-1.756	-1.366
H23	-1.734	0.509	-1.366
H24	-1.310	2.028	1.938
H25	2.411	0.121	1.938
H26	-1.101	-2.149	1.938
H27	1.201	3.626	-2.013
H28	2.540	-2.853	-2.013
H29	-3.741	-0.773	-2.013
H30	-1.402	4.412	1.309
H31	4.523	-0.992	1.309
H32	-3.120	-3.421	1.309
H33	-0.151	5.226	-0.679
H34	4.601	-2.483	-0.679
H35	-4.451	-2.743	-0.679

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		1.0973	1.5237	1.5237	1.5237	2.5636	2.5636	2.5636	2.5168	2.5168	2.5168	3.8409	3.8409	3.8409	3.8093	3.8093	3.8093	4.3335	4.3335	4.3335	2.7782	2.7782	2.7782	2.6933	2.6933	2.6933	4.7104	4.7104	4.7104	4.6643	4.6643	4.6643	5.4184	5.4184	5.4184
H2	1.0973		2.1073	2.1073	2.1073	3.3361	3.3361	3.3361	2.6114	2.6114	2.6114	4.4838	4.4838	4.4838	3.9721	3.9721	3.9721	4.7426	4.7426	4.7426	3.6815	3.6815	3.6815	2.4162	2.4162	2.4162	5.4260	5.4260	5.4260	4.6605	4.6605	4.6605	5.8039	5.8039	5.8039
C3	1.5237	2.1073		2.5384	2.5384	1.3961	3.4987	2.9444	1.3994	3.2398	3.7859	2.4253	4.6847	4.3204	2.4291	4.4944	4.9321	2.8106	5.0980	5.1529	2.1507	3.6644	2.6054	2.1512	3.1963	4.1072	3.4035	5.5295	4.9474	3.4081	5.2398	5.8801	3.8956	6.1458	6.2077
C4	1.5237	2.1073	2.5384		2.5385	2.9444	1.3961	3.4987	3.7859	1.3994	3.2398	4.3204	2.4253	4.6847	4.9321	2.4291	4.4944	5.1529	2.8106	5.0980	2.6054	2.1507	3.6644	4.1072	2.1512	3.1963	4.9474	3.4035	5.5295	5.8801	3.4081	5.2398	6.2077	3.8956	6.1458
C5	1.5237	2.1073	2.5384	2.5385		3.4987	2.9444	1.3961	3.2398	3.7859	1.3994	4.6847	4.3204	2.4253	4.4944	4.9321	2.4291	5.0980	5.1529	2.8106	3.6644	2.6054	2.1507	3.1963	4.1072	2.1512	5.5295	4.9474	3.4035	5.2398	5.8801	3.4081	6.1458	6.2077	3.8956
C6	2.5636	3.3361	1.3961	2.9444	3.4987		3.5656	3.5656	2.4018	3.5421	4.8381	1.3950	4.5297	4.9175	2.7820	4.5129	5.9061	2.4177	4.9397	5.9436	1.0851	3.7467	2.8829	3.3870	3.6896	5.2285	2.1489	5.2730	5.3470	3.8672	5.2468	6.9051	3.4020	5.8920	6.9613
C7	2.5636	3.3361	3.4987	1.3961	2.9444	3.5656		3.5656	4.8381	2.4018	3.5421	4.9175	1.3950	4.5297	5.9061	2.7820	4.5129	5.9436	2.4177	4.9397	2.8829	1.0851	3.7467	5.2285	3.3870	3.6896	5.3470	2.1489	5.2730	6.9051	3.8672	5.2468	6.9613	3.4020	5.8920
C8	2.5636	3.3361	2.9444	3.4987	1.3961	3.5656	3.5656		3.5421	4.8381	2.4018	4.5297	4.9175	1.3950	4.5129	5.9061	2.7820	4.9397	5.9436	2.4177	3.7467	2.8829	1.0851	3.6896	5.2285	3.3870	5.2730	5.3470	2.1489	5.2468	6.9051	3.8672	5.8920	6.9613	3.4020
C9	2.5168	2.6114	1.3994	3.7859	3.2398	2.4018	4.8381	3.5421		4.3222	4.3222	2.7746	6.0494	4.7626	1.3909	5.6438	5.3670	2.4126	6.3951	5.5561	3.3884	4.9428	3.2238	1.0867	3.9844	4.6220	3.8598	6.9093	5.3244	2.1477	6.2668	6.2669	3.3972	7.4424	6.5534
C10	2.5168	2.6114	3.2398	1.3994	3.7859	3.5421	2.4018	4.8381	4.3222		4.3222	4.7626	2.7746	6.0494	5.3670	1.3909	5.6438	5.5561	2.4126	6.3951	3.2238	3.3884	4.9428	4.6220	1.0867	3.9844	5.3244	3.8598	6.9093	6.2669	2.1477	6.2668	6.5534	3.3972	7.4424
C11	2.5168	2.6114	3.7859	3.2398	1.3994	4.8381	3.5421	2.4018	4.3222	4.3222		6.0494	4.7626	2.7746	5.6438	5.3670	1.3909	6.3951	5.5561	2.4126	4.9428	3.2238	3.3884	3.9844	4.6220	1.0867	6.9093	5.3244	3.8598	6.2668	6.2669	2.1477	7.4424	6.5534	3.3972
C12	3.8409	4.4838	2.4253	4.3204	4.6847	1.3950	4.9175	4.5297	2.7746	4.7626	6.0494		5.7913	5.7913	2.4058	5.6617	7.0443	1.3918	6.1269	6.9392	2.1499	5.0463	3.6597	3.8612	4.7549	6.4838	1.0853	6.4776	6.0353	3.3921	6.2695	8.0698	2.1536	7.0053	7.9047
C13	3.8409	4.4838	4.6847	2.4253	4.3204	4.5297	1.3950	4.9175	6.0494	2.7746	4.7626	5.7913		5.7913	7.0443	2.4058	5.6617	6.9392	1.3918	6.1269	3.6597	2.1499	5.0463	6.4838	3.8612	4.7549	6.0353	1.0853	6.4776	8.0698	3.3921	6.2695	7.9047	2.1536	7.0053
C14	3.8409	4.4838	4.3204	4.6847	2.4253	4.9175	4.5297	1.3950	4.7626	6.0494	2.7746	5.7913	5.7913		5.6617	7.0443	2.4058	6.1269	6.9392	1.3918	5.0463	3.6597	2.1499	4.7549	6.4838	3.8612	6.4776	6.0353	1.0853	6.2695	8.0698	3.3921	7.0053	7.9047	2.1536
C15	3.8093	3.9721	2.4291	4.9321	4.4944	2.7820	5.9061	4.5129	1.3909	5.3670	5.6438	2.4058	7.0443	5.6617		6.5977	6.5977	1.3943	7.3506	6.6104	3.8670	5.9892	3.9371	2.1473	4.9851	6.0031	3.3921	7.8680	6.0177	1.0853	7.1436	7.5292	2.1555	8.3513	7.5481
C16	3.8093	3.9721	4.4944	2.4291	4.9321	4.5129	2.7820	5.9061	5.6438	1.3909	5.3670	5.6617	2.4058	7.0443	6.5977		6.5977	6.6104	1.3943	7.3506	3.9371	3.8670	5.9892	6.0031	2.1473	4.9851	6.0177	3.3921	7.8680	7.5292	1.0853	7.1436	7.5481	2.1555	8.3513
C17	3.8093	3.9721	4.9321	4.4944	2.4291	5.9061	4.5129	2.7820	5.3670	5.6438	1.3909	7.0443	5.6617	2.4058	6.5977	6.5977		7.3506	6.6104	1.3943	5.9892	3.9371	3.8670	4.9851	6.0031	2.1473	7.8680	6.0177	3.3921	7.1436	7.5292	1.0853	8.3513	7.5481	2.1555
C18	4.3335	4.7426	2.8106	5.1529	5.0980	2.4177	5.9436	4.9397	2.4126	5.5561	6.3951	1.3918	6.9392	6.1269	1.3943	6.6104	7.3506		7.2398	7.2398	3.3973	6.0367	4.1271	3.3952	5.3184	6.8173	2.1515	7.6858	6.3476	2.1545	7.1496	8.3500	1.0850	8.1640	8.1746
C19	4.3335	4.7426	5.0980	2.8106	5.1529	4.9397	2.4177	5.9436	6.3951	2.4126	5.5561	6.1269	1.3918	6.9392	7.3506	1.3943	6.6104	7.2398		7.2398	4.1271	3.3973	6.0367	6.8173	3.3952	5.3184	6.3476	2.1515	7.6858	8.3500	2.1545	7.1496	8.1746	1.0850	8.1640
C20	4.3335	4.7426	5.1529	5.0980	2.8106	5.9436	4.9397	2.4177	5.5561	6.3951	2.4126	6.9392	6.1269	1.3918	6.6104	7.3506	1.3943	7.2398	7.2398		6.0367	4.1271	3.3973	5.3184	6.8173	3.3952	7.6858	6.3476	2.1515	7.1496	8.3500	2.1545	8.1640	8.1746	1.0850
H21	2.7782	3.6815	2.1507	2.6054	3.6644	1.0851	2.8829	3.7467	3.3884	3.2238	4.9428	2.1499	3.6597	5.0463	3.8670	3.9371	5.9892	3.3973	4.1271	6.0367		3.1298	3.1298	4.2874	3.6608	5.3149	2.4675	4.3296	5.4758	4.9522	4.7437	6.9679	4.2933	5.0227	7.0395
H22	2.7782	3.6815	3.6644	2.1507	2.6054	3.7467	1.0851	2.8829	4.9428	3.3884	3.2238	5.0463	2.1499	3.6597	5.9892	3.8670	3.9371	6.0367	3.3973	4.1271	3.1298		3.1298	5.3149	4.2874	3.6608	5.4758	2.4675	4.3296	6.9679	4.9522	4.7437	7.0395	4.2933	5.0227
H23	2.7782	3.6815	2.6054	3.6644	2.1507	2.8829	3.7467	1.0851	3.2238	4.9428	3.3884	3.6597	5.0463	2.1499	3.9371	5.9892	3.8670	4.1271	6.0367	3.3973	3.1298	3.1298		3.6608	5.3149	4.2874	4.3296	5.4758	2.4675	4.7437	6.9679	4.9522	5.0227	7.0395	4.2933
H24	2.6933	2.4162	2.1512	4.1072	3.1963	3.3870	5.2285	3.6896	1.0867	4.6220	3.9844	3.8612	6.4838	4.7549	2.1473	6.0031	4.9851	3.3952	6.8173	5.3184	4.2874	5.3149	3.6608		4.1817	4.1817	4.9465	7.3655	5.4179	2.4680	6.5981	5.7755	4.2921	7.8827	6.2826
H25	2.6933	2.4162	3.1963	2.1512	4.1072	3.6896	3.3870	5.2285	3.9844	1.0867	4.6220	4.7549	3.8612	6.4838	4.9851	2.1473	6.0031	5.3184	3.3952	6.8173	3.6608	4.2874	5.3149	4.1817		4.1817	5.4179	4.9465	7.3655	5.7755	2.4680	6.5981	6.2826	4.2921	7.8827
H26	2.6933	2.4162	4.1072	3.1963	2.1512	5.2285	3.6896	3.3870	4.6220	3.9844	1.0867	6.4838	4.7549	3.8612	6.0031	4.9851	2.1473	6.8173	5.3184	3.3952	5.3149	3.6608	4.2874	4.1817	4.1817		7.3655	5.4179	4.9465	6.5981	5.7755	2.4680	7.8827	6.2826	4.2921
H27	4.7104	5.4260	3.4035	4.9474	5.5295	2.1489	5.3470	5.2730	3.8598	5.3244	6.9093	1.0853	6.0353	6.4776	3.3921	6.0177	7.8680	2.1515	6.3476	7.6858	2.4675	5.4758	4.3296	4.9465	5.4179	7.3655		6.6159	6.6159	4.2932	6.5868	8.9086	2.4832	7.1170	8.6191
H28	4.7104	5.4260	5.5295	3.4035	4.9474	5.2730	2.1489	5.3470	6.9093	3.8598	5.3244	6.4776	1.0853	6.0353	7.8680	3.3921	6.0177	7.6858	2.1515	6.3476	4.3296	2.4675	5.4758	7.3655	4.9465	5.4179	6.6159		6.6159	8.9086	4.2932	6.5868	8.6191	2.4832	7.1170
H29	4.7104	5.4260	4.9474	5.5295	3.4035	5.3470	5.2730	2.1489	5.3244	6.9093	3.8598	6.0353	6.4776	1.0853	6.0177	7.8680	3.3921	6.3476	7.6858	2.1515	5.4758	4.3296	2.4675	5.4179	7.3655	4.9465	6.6159	6.6159		6.5868	8.9086	4.2932	7.1170	8.6191	2.4832
H30	4.6643	4.6605	3.4081	5.8801	5.2398	3.8672	6.9051	5.2468	2.1477	6.2669	6.2668	3.3921	8.0698	6.2695	1.0853	7.5292	7.1436	2.1545	8.3500	7.1496	4.9522	6.9679	4.7437	2.4680	5.7755	6.5981	4.2932	8.9086	6.5868		8.0194	8.0194	2.4863	9.3562	8.0281
H31	4.6643	4.6605	5.2398	3.4081	5.8801	5.2468	3.8672	6.9051	6.2668	2.1477	6.2669	6.2695	3.3921	8.0698	7.1436	1.0853	7.5292	7.1496	2.1545	8.3500	4.7437	4.9522	6.9679	6.5981	2.4680	5.7755	6.5868	4.2932	8.9086	8.0194		8.0194	8.0281	2.4863	9.3562
H32	4.6643	4.6605	5.8801	5.2398	3.4081	6.9051	5.2468	3.8672	6.2669	6.2668	2.1477	8.0698	6.2695	3.3921	7.5292	7.1436	1.0853	8.3500	7.1496	2.1545	6.9679	4.7437	4.9522	5.7755	6.5981	2.4680	8.9086	6.5868	4.2932	8.0194	8.0194		9.3562	8.0281	2.4863
H33	5.4184	5.8039	3.8956	6.2077	6.1458	3.4020	6.9613	5.8920	3.3972	6.5534	7.4424	2.1536	7.9047	7.0053	2.1555	7.5481	8.3513	1.0850	8.1746	8.1640	4.2933	7.0395	5.0227	4.2921	6.2826	7.8827	2.4832	8.6191	7.1170	2.4863	8.0281	9.3562		9.0555	9.0555
H34	5.4184	5.8039	6.1458	3.8956	6.2077	5.8920	3.4020	6.9613	7.4424	3.3972	6.5534	7.0053	2.1536	7.9047	8.3513	2.1555	7.5481	8.1640	1.0850	8.1746	5.0227	4.2933	7.0395	7.8827	4.2921	6.2826	7.1170	2.4832	8.6191	9.3562	2.4863	8.0281	9.0555		9.0555
H35	5.4184	5.8039	6.2077	6.1458	3.8956	6.9613	5.8920	3.4020	6.5534	7.4424	3.3972	7.9047	7.0053	2.1536	7.5481	8.3513	2.1555	8.1746	8.1640	1.0850	7.0395	5.0227	4.2933	6.2826	7.8827	4.2921	8.6191	7.1170	2.4832	8.0281	9.3562	2.4863	9.0555	9.0555

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.744	C1	C3	C9	118.797
C1	C4	C7	122.744	C1	C4	C10	118.798
C1	C5	C8	122.744	C1	C5	C11	118.797
H2	C1	C3	105.878	H2	C1	C4	105.878
H2	C1	C5	105.878	C3	C1	C4	112.813
C3	C1	C5	112.813	C3	C6	C12	120.674
C3	C6	H21	119.653	C3	C9	C15	121.043
C3	C9	H24	119.300	C4	C1	C5	112.813
C4	C7	C13	120.674	C4	C7	H22	119.653
C4	C10	C16	121.043	C4	C10	H25	119.300
C5	C8	C14	120.674	C5	C8	H23	119.653
C5	C11	C17	121.043	C5	C11	H26	119.300
C6	C3	C9	118.447	C6	C12	C18	120.358
C6	C12	H27	119.557	C7	C4	C10	118.447
C7	C13	C19	120.358	C7	C13	H28	119.557
C8	C5	C11	118.447	C8	C14	C20	120.358
C8	C14	H29	119.557	C9	C15	C18	120.044
C9	C15	H30	119.803	C10	C16	C19	120.044
C10	C16	H31	119.803	C11	C17	C20	120.044
C11	C17	H32	119.803	C12	C5	H21	26.402
C12	C18	C15	119.432	C12	C18	H33	120.300
C13	C7	H22	119.671	C13	C19	C16	119.432
C13	C19	H34	120.300	C14	C8	H23	119.671
C14	C20	C17	119.432	C14	C20	H35	120.300
C15	C9	H24	119.655	C15	C18	H33	120.267
C16	C10	H25	119.655	C16	C19	H34	120.267
C17	C11	H26	119.655	C17	C20	H35	120.267
C18	C12	H27	120.083	C18	C15	H30	120.153
C19	C13	H28	120.083	C19	C16	H31	120.153
C20	C14	H29	120.083	C20	C17	H32	120.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	H	0.156
3	C	0.613
4	C	0.613
5	C	0.613
6	C	-0.552
7	C	-0.552
8	C	-0.552
9	C	-0.098
10	C	-0.098
11	C	-0.098
12	C	-0.191
13	C	-0.191
14	C	-0.191
15	C	-0.240
16	C	-0.240
17	C	-0.240
18	C	-0.163
19	C	-0.163
20	C	-0.163
21	H	0.159
22	H	0.159
23	H	0.159
24	H	0.144
25	H	0.144
26	H	0.144
27	H	0.158
28	H	0.158
29	H	0.158
30	H	0.159
31	H	0.159
32	H	0.159
33	H	0.158
34	H	0.158
35	H	0.158

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	0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.732	0.000	0.000
y	0.000	-106.732	0.000
z	0.000	0.000	-105.975

Traceless
	x	y	z
x	-0.378	0.000	0.000
y	0.000	-0.378	0.000
z	0.000	0.000	0.757

Polar
3z²-r²	1.513
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	33.902	0.000	0.001
y	0.000	33.902	-0.000
z	0.001	-0.000	26.355

<r²> (average value of r²) Å²

<r²>	1399.442
(<r²>)^1/2	37.409

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)