CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-725.466855
Energy at 298.15K
HF Energy	-725.466855
Nuclear repulsion energy	1298.727468

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3092	0.92
2	A	3135	3078	11.33
3	A	3126	3070	1.09
4	A	3116	3060	0.02
5	A	3110	3054	1.98
6	A	2957	2904	3.74
7	A	1623	1594	0.00
8	A	1600	1571	2.68
9	A	1504	1477	3.32
10	A	1461	1434	18.16
11	A	1370	1346	0.03
12	A	1331	1307	3.37
13	A	1205	1184	0.77
14	A	1191	1170	0.18
15	A	1187	1166	0.01
16	A	1097	1077	13.80
17	A	1047	1028	0.37
18	A	1025	1007	0.13
19	A	992	974	0.00
20	A	965	948	0.05
21	A	920	904	1.33
22	A	843	828	0.09
23	A	828	814	3.20
24	A	753	739	9.90
25	A	712	699	56.98
26	A	667	655	19.47
27	A	637	625	1.75
28	A	472	464	4.75
29	A	414	407	0.15
30	A	275	270	0.14
31	A	219	215	0.66
32	A	66	65	0.47
33	A	31	30	0.00
34	E	3148	3091	14.47
34	E	3148	3091	14.47
35	E	3135	3078	5.48
35	E	3135	3078	4.10
36	E	3126	3069	0.44
36	E	3126	3069	0.44
37	E	3116	3060	0.70
37	E	3116	3060	0.70
38	E	3110	3054	2.13
38	E	3110	3054	2.13
39	E	1618	1589	10.42
39	E	1618	1589	10.42
40	E	1606	1577	0.55
40	E	1606	1577	0.55
41	E	1503	1476	37.94
41	E	1503	1476	37.93
42	E	1468	1441	8.67
42	E	1468	1441	8.67
43	E	1381	1356	0.49
43	E	1381	1356	0.49
44	E	1345	1321	0.97
44	E	1345	1321	0.97
45	E	1257	1234	1.43
45	E	1257	1234	1.43
46	E	1207	1186	1.59
46	E	1207	1186	1.59
47	E	1194	1173	3.54
47	E	1194	1173	3.54
48	E	1189	1167	1.03
48	E	1189	1167	1.03
49	E	1094	1074	1.62
49	E	1094	1074	1.62
50	E	1047	1029	13.28
50	E	1047	1029	13.28
51	E	1027	1008	0.82
51	E	1027	1008	0.82
52	E	991	973	0.04
52	E	991	973	0.04
53	E	963	946	0.05
53	E	963	946	0.05
54	E	917	901	3.35
54	E	917	901	3.34
55	E	874	858	0.46
55	E	874	858	0.46
56	E	837	822	0.06
56	E	837	822	0.06
57	E	768	754	11.21
57	E	768	754	11.21
58	E	710	698	57.76
58	E	710	698	57.76
59	E	643	631	3.61
59	E	643	631	3.61
60	E	622	611	12.57
60	E	622	611	12.56
61	E	500	491	6.88
61	E	500	491	6.88
62	E	409	402	0.32
62	E	409	402	0.32
63	E	300	295	1.02
63	E	300	295	1.02
64	E	228	224	0.64
64	E	228	224	0.64
65	E	57	56	0.23
65	E	57	56	0.23
66	E	16	16	0.05
66	E	16	16	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62919.0 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 61786.5 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 LSDA/3-21G*

A	B	C
0.01351	0.01351	0.00784

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.889
H2	0.000	0.000	2.000
C3	0.000	1.438	0.420
C4	1.245	-0.719	0.420
C5	-1.245	-0.719	0.420
C6	0.772	1.850	-0.665
C7	1.216	-1.593	-0.665
C8	-1.988	-0.257	-0.665
C9	-0.854	2.353	1.038
C10	2.465	-0.437	1.038
C11	-1.611	-1.916	1.038
C12	0.694	3.164	-1.122
C13	2.393	-2.183	-1.122
C14	-3.087	-0.981	-1.122
C15	-0.929	3.664	0.586
C16	3.638	-1.028	0.586
C17	-2.709	-2.637	0.586
C18	-0.154	4.073	-0.497
C19	3.604	-1.904	-0.497
C20	-3.451	-2.170	-0.497
H21	1.439	1.121	-1.137
H22	0.251	-1.807	-1.137
H23	-1.691	0.686	-1.137
H24	-1.474	2.019	1.878
H25	2.485	0.267	1.878
H26	-1.011	-2.286	1.878
H27	1.304	3.479	-1.973
H28	2.361	-2.869	-1.973
H29	-3.665	-0.610	-1.973
H30	-1.597	4.375	1.081
H31	4.588	-0.804	1.081
H32	-2.991	-3.571	1.081
H33	-0.211	5.106	-0.854
H34	4.527	-2.371	-0.854
H35	-4.317	-2.735	-0.854

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		1.1115	1.5121	1.5121	1.5121	2.5361	2.5361	2.5361	2.5075	2.5075	2.5075	3.8120	3.8120	3.8120	3.7924	3.7924	3.7924	4.3054	4.3054	4.3054	2.7264	2.7264	2.7264	2.6880	2.6880	2.6880	4.6900	4.6900	4.6900	4.6617	4.6617	4.6617	5.3993	5.3993	5.3993
H2	1.1115		2.1366	2.1366	2.1366	3.3348	3.3348	3.3348	2.6818	2.6818	2.6818	4.4985	4.4985	4.4985	4.0361	4.0361	4.0361	4.7806	4.7806	4.7806	3.6294	3.6294	3.6294	2.5025	2.5025	2.5025	5.4401	5.4401	5.4401	4.7475	4.7475	4.7475	5.8534	5.8534	5.8534
C3	1.5121	2.1366		2.4899	2.4899	1.3934	3.4411	2.8283	1.3961	3.1576	3.7713	2.4158	4.6051	4.2133	2.4185	4.3977	4.8954	2.7950	4.9996	5.0755	2.1438	3.6077	2.4181	2.1531	3.1099	4.1245	3.4052	5.4631	4.8324	3.4087	5.1489	5.8707	3.8889	6.0514	6.1374
C4	1.5121	2.1366	2.4899		2.4899	2.8283	1.3934	3.4411	3.7713	1.3961	3.1576	4.2133	2.4158	4.6051	4.8954	2.4185	4.3977	5.0755	2.7950	4.9996	2.4181	2.1438	3.6077	4.1245	2.1531	3.1099	4.8324	3.4052	5.4631	5.8707	3.4087	5.1489	6.1374	3.8889	6.0514
C5	1.5121	2.1366	2.4899	2.4899		3.4411	2.8283	1.3934	3.1576	3.7713	1.3961	4.6051	4.2133	2.4158	4.3977	4.8954	2.4185	4.9996	5.0755	2.7950	3.6077	2.4181	2.1438	3.1099	4.1245	2.1531	5.4631	4.8324	3.4052	5.1489	5.8707	3.4087	6.0514	6.1374	3.8889
C6	2.5361	3.3348	1.3934	2.8283	3.4411		3.4718	3.4718	2.4071	3.3160	4.7704	1.3929	4.3703	4.8071	2.7836	4.2501	5.8146	2.4139	4.7057	5.8321	1.0956	3.7241	2.7642	3.3963	3.4505	5.1718	2.1563	5.1484	5.2391	3.8778	4.9658	6.8256	3.4060	5.6528	6.8520
C7	2.5361	3.3348	3.4411	1.3934	2.8283	3.4718		3.4718	4.7704	2.4071	3.3160	4.8071	1.3929	4.3703	5.8146	2.7836	4.2501	5.8321	2.4139	4.7057	2.7642	1.0956	3.7241	5.1718	3.3963	3.4505	5.2391	2.1563	5.1484	6.8256	3.8778	4.9658	6.8520	3.4060	5.6528
C8	2.5361	3.3348	2.8283	3.4411	1.3934	3.4718	3.4718		3.3160	4.7704	2.4071	4.3703	4.8071	1.3929	4.2501	5.8146	2.7836	4.7057	5.8321	2.4139	3.7241	2.7642	1.0956	3.4505	5.1718	3.3963	5.1484	5.2391	2.1563	4.9658	6.8256	3.8778	5.6528	6.8520	3.4060
C9	2.5075	2.6818	1.3961	3.7713	3.1576	2.4071	4.7704	3.3160		4.3355	4.3355	2.7778	5.9813	4.5567	1.3890	5.6400	5.3424	2.4097	6.3523	5.4364	3.3922	4.8228	2.8652	1.0961	4.0256	4.7168	3.8720	6.8315	5.0745	2.1551	6.2915	6.2975	3.4017	7.4058	6.4389
C10	2.5075	2.6818	3.1576	1.3961	3.7713	3.3160	2.4071	4.7704	4.3355		4.3355	4.5567	2.7778	5.9813	5.3424	1.3890	5.6400	5.4364	2.4097	6.3523	2.8652	3.3922	4.8228	4.7168	1.0961	4.0256	5.0745	3.8720	6.8315	6.2975	2.1551	6.2915	6.4389	3.4017	7.4058
C11	2.5075	2.6818	3.7713	3.1576	1.3961	4.7704	3.3160	2.4071	4.3355	4.3355		5.9813	4.5567	2.7778	5.6400	5.3424	1.3890	6.3523	5.4364	2.4097	4.8228	2.8652	3.3922	4.0256	4.7168	1.0961	6.8315	5.0745	3.8720	6.2915	6.2975	2.1551	7.4058	6.4389	3.4017
C12	3.8120	4.4985	2.4158	4.2133	4.6051	1.3929	4.8071	4.3703	2.7778	4.5567	5.9813		5.6096	5.6096	2.4085	5.3992	6.9382	1.3912	5.8769	6.7831	2.1742	4.9904	3.4387	3.8737	4.5381	6.4497	1.0942	6.3162	5.8280	3.4015	5.9801	7.9862	2.1592	6.7374	7.7441
C13	3.8120	4.4985	4.6051	2.4158	4.2133	4.3703	1.3929	4.8071	5.9813	2.7778	4.5567	5.6096		5.6096	6.9382	2.4085	5.3992	6.7831	1.3912	5.8769	3.4387	2.1742	4.9904	6.4497	3.8737	4.5381	5.8280	1.0942	6.3162	7.9862	3.4015	5.9801	7.7441	2.1592	6.7374
C14	3.8120	4.4985	4.2133	4.6051	2.4158	4.8071	4.3703	1.3929	4.5567	5.9813	2.7778	5.6096	5.6096		5.3992	6.9382	2.4085	5.8769	6.7831	1.3912	4.9904	3.4387	2.1742	4.5381	6.4497	3.8737	6.3162	5.8280	1.0942	5.9801	7.9862	3.4015	6.7374	7.7441	2.1592
C15	3.7924	4.0361	2.4185	4.8954	4.3977	2.7836	5.8146	4.2501	1.3890	5.3424	5.6400	2.4085	6.9382	5.3992		6.5476	6.5476	1.3937	7.2614	6.4475	3.8790	5.8567	3.5244	2.1618	4.9864	6.0893	3.4017	7.7497	5.6842	1.0942	7.1168	7.5395	2.1607	8.2622	7.3829
C16	3.7924	4.0361	4.3977	2.4185	4.8954	4.2501	2.7836	5.8146	5.6400	1.3890	5.3424	5.3992	2.4085	6.9382	6.5476		6.5476	6.4475	1.3937	7.2614	3.5244	3.8790	5.8567	6.0893	2.1618	4.9864	5.6842	3.4017	7.7497	7.5395	1.0942	7.1168	7.3829	2.1607	8.2622
C17	3.7924	4.0361	4.8954	4.3977	2.4185	5.8146	4.2501	2.7836	5.3424	5.6400	1.3890	6.9382	5.3992	2.4085	6.5476	6.5476		7.2614	6.4475	1.3937	5.8567	3.5244	3.8790	4.9864	6.0893	2.1618	7.7497	5.6842	3.4017	7.1168	7.5395	1.0942	8.2622	7.3829	2.1607
C18	4.3054	4.7806	2.7950	5.0755	4.9996	2.4139	5.8321	4.7057	2.4097	5.4364	6.3523	1.3912	6.7831	5.8769	1.3937	6.4475	7.2614		7.0602	7.0602	3.4149	5.9291	3.7745	3.4067	5.2048	6.8421	2.1578	7.5296	6.0370	2.1604	6.9832	8.3051	1.0940	7.9724	7.9884
C19	4.3054	4.7806	4.9996	2.7950	5.0755	4.7057	2.4139	5.8321	6.3523	2.4097	5.4364	5.8769	1.3912	6.7831	7.2614	1.3937	6.4475	7.0602		7.0602	3.7745	3.4149	5.9291	6.8421	3.4067	5.2048	6.0370	2.1578	7.5296	8.3051	2.1604	6.9832	7.9884	1.0940	7.9724
C20	4.3054	4.7806	5.0755	4.9996	2.7950	5.8321	4.7057	2.4139	5.4364	6.3523	2.4097	6.7831	5.8769	1.3912	6.4475	7.2614	1.3937	7.0602	7.0602		5.9291	3.7745	3.4149	5.2048	6.8421	3.4067	7.5296	6.0370	2.1578	6.9832	8.3051	2.1604	7.9724	7.9884	1.0940
H21	2.7264	3.6294	2.1438	2.4181	3.6077	1.0956	2.7642	3.7241	3.3922	2.8652	4.8228	2.1742	3.4387	4.9904	3.8790	3.5244	5.8567	3.4149	3.7745	5.9291		3.1603	3.1603	4.2874	3.3033	5.1674	2.5054	4.1797	5.4546	4.9731	4.3060	6.8237	4.3220	4.6698	6.9343
H22	2.7264	3.6294	3.6077	2.1438	2.4181	3.7241	1.0956	2.7642	4.8228	3.3922	2.8652	4.9904	2.1742	3.4387	5.8567	3.8790	3.5244	5.9291	3.4149	3.7745	3.1603		3.1603	5.1674	4.2874	3.3033	5.4546	2.5054	4.1797	6.8237	4.9731	4.3060	6.9343	4.3220	4.6698
H23	2.7264	3.6294	2.4181	3.6077	2.1438	2.7642	3.7241	1.0956	2.8652	4.8228	3.3922	3.4387	4.9904	2.1742	3.5244	5.8567	3.8790	3.7745	5.9291	3.4149	3.1603	3.1603		3.3033	5.1674	4.2874	4.1797	5.4546	2.5054	4.3060	6.8237	4.9731	4.6698	6.9343	4.3220
H24	2.6880	2.5025	2.1531	4.1245	3.1099	3.3963	5.1718	3.4505	1.0961	4.7168	4.0256	3.8737	6.4497	4.5381	2.1618	6.0893	4.9864	3.4067	6.8421	5.2048	4.2874	5.1674	3.3033		4.3292	4.3292	4.9679	7.3092	5.1519	2.4907	6.7341	5.8461	4.3116	7.9209	6.1760
H25	2.6880	2.5025	3.1099	2.1531	4.1245	3.4505	3.3963	5.1718	4.0256	1.0961	4.7168	4.5381	3.8737	6.4497	4.9864	2.1618	6.0893	5.2048	3.4067	6.8421	3.3033	4.2874	5.1674	4.3292		4.3292	5.1519	4.9679	7.3092	5.8461	2.4907	6.7341	6.1760	4.3116	7.9209
H26	2.6880	2.5025	4.1245	3.1099	2.1531	5.1718	3.4505	3.3963	4.7168	4.0256	1.0961	6.4497	4.5381	3.8737	6.0893	4.9864	2.1618	6.8421	5.2048	3.4067	5.1674	3.3033	4.2874	4.3292	4.3292		7.3092	5.1519	4.9679	6.7341	5.8461	2.4907	7.9209	6.1760	4.3116
H27	4.6900	5.4401	3.4052	4.8324	5.4631	2.1563	5.2391	5.1484	3.8720	5.0745	6.8315	1.0942	5.8280	6.3162	3.4017	5.6842	7.7497	2.1578	6.0370	7.5296	2.5054	5.4546	4.1797	4.9679	5.1519	7.3092		6.4353	6.4353	4.3071	6.2019	8.8021	2.4886	6.7720	8.4535
H28	4.6900	5.4401	5.4631	3.4052	4.8324	5.1484	2.1563	5.2391	6.8315	3.8720	5.0745	6.3162	1.0942	5.8280	7.7497	3.4017	5.6842	7.5296	2.1578	6.0370	4.1797	2.5054	5.4546	7.3092	4.9679	5.1519	6.4353		6.4353	8.8021	4.3071	6.2019	8.4535	2.4886	6.7720
H29	4.6900	5.4401	4.8324	5.4631	3.4052	5.2391	5.1484	2.1563	5.0745	6.8315	3.8720	5.8280	6.3162	1.0942	5.6842	7.7497	3.4017	6.0370	7.5296	2.1578	5.4546	4.1797	2.5054	5.1519	7.3092	4.9679	6.4353	6.4353		6.2019	8.8021	4.3071	6.7720	8.4535	2.4886
H30	4.6617	4.7475	3.4087	5.8707	5.1489	3.8778	6.8256	4.9658	2.1551	6.2975	6.2915	3.4015	7.9862	5.9801	1.0942	7.5395	7.1168	2.1604	8.3051	6.9832	4.9731	6.8237	4.3060	2.4907	5.8461	6.7341	4.3071	8.8021	6.2019		8.0674	8.0674	2.4904	9.3145	7.8551
H31	4.6617	4.7475	5.1489	3.4087	5.8707	4.9658	3.8778	6.8256	6.2915	2.1551	6.2975	5.9801	3.4015	7.9862	7.1168	1.0942	7.5395	6.9832	2.1604	8.3051	4.3060	4.9731	6.8237	6.7341	2.4907	5.8461	6.2019	4.3071	8.8021	8.0674		8.0674	7.8551	2.4904	9.3145
H32	4.6617	4.7475	5.8707	5.1489	3.4087	6.8256	4.9658	3.8778	6.2975	6.2915	2.1551	7.9862	5.9801	3.4015	7.5395	7.1168	1.0942	8.3051	6.9832	2.1604	6.8237	4.3060	4.9731	5.8461	6.7341	2.4907	8.8021	6.2019	4.3071	8.0674	8.0674		9.3145	7.8551	2.4904
H33	5.3993	5.8534	3.8889	6.1374	6.0514	3.4060	6.8520	5.6528	3.4017	6.4389	7.4058	2.1592	7.7441	6.7374	2.1607	7.3829	8.2622	1.0940	7.9884	7.9724	4.3220	6.9343	4.6698	4.3116	6.1760	7.9209	2.4886	8.4535	6.7720	2.4904	7.8551	9.3145		8.8512	8.8512
H34	5.3993	5.8534	6.0514	3.8889	6.1374	5.6528	3.4060	6.8520	7.4058	3.4017	6.4389	6.7374	2.1592	7.7441	8.2622	2.1607	7.3829	7.9724	1.0940	7.9884	4.6698	4.3220	6.9343	7.9209	4.3116	6.1760	6.7720	2.4886	8.4535	9.3145	2.4904	7.8551	8.8512		8.8512
H35	5.3993	5.8534	6.1374	6.0514	3.8889	6.8520	5.6528	3.4060	6.4389	7.4058	3.4017	7.7441	6.7374	2.1592	7.3829	8.2622	2.1607	7.9884	7.9724	1.0940	6.9343	4.6698	4.3220	6.1760	7.9209	4.3116	8.4535	6.7720	2.4886	7.8551	9.3145	2.4904	8.8512	8.8512

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.525	C1	C3	C9	119.077
C1	C4	C7	121.525	C1	C4	C10	119.077
C1	C5	C8	121.525	C1	C5	C11	119.077
H2	C1	C3	108.072	H2	C1	C4	108.072
H2	C1	C5	108.072	C3	C1	C4	110.834
C3	C1	C5	110.834	C3	C6	C12	120.236
C3	C6	H21	118.436	C3	C9	C15	120.538
C3	C9	H24	119.026	C4	C1	C5	110.834
C4	C7	C13	120.236	C4	C7	H22	118.436
C4	C10	C16	120.538	C4	C10	H25	119.026
C5	C8	C14	120.236	C5	C8	H23	118.436
C5	C11	C17	120.538	C5	C11	H26	119.026
C6	C3	C9	119.285	C6	C12	C18	120.229
C6	C12	H27	119.746	C7	C4	C10	119.285
C7	C13	C19	120.229	C7	C13	H28	119.746
C8	C5	C11	119.285	C8	C14	C20	120.229
C8	C14	H29	119.746	C9	C15	C18	119.983
C9	C15	H30	119.956	C10	C16	C19	119.983
C10	C16	H31	119.956	C11	C17	C20	119.983
C11	C17	H32	119.956	C12	C5	H21	27.417
C12	C18	C15	119.727	C12	C18	H33	120.176
C13	C7	H22	121.326	C13	C19	C16	119.727
C13	C19	H34	120.176	C14	C8	H23	121.326
C14	C20	C17	119.727	C14	C20	H35	120.176
C15	C9	H24	120.432	C15	C18	H33	120.098
C16	C10	H25	120.432	C16	C19	H34	120.098
C17	C11	H26	120.432	C17	C20	H35	120.098
C18	C12	H27	120.025	C18	C15	H30	120.060
C19	C13	H28	120.025	C19	C16	H31	120.060
C20	C14	H29	120.025	C20	C17	H32	120.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	H	0.234
3	C	0.052
4	C	0.052
5	C	0.052
6	C	-0.200
7	C	-0.200
8	C	-0.200
9	C	-0.189
10	C	-0.189
11	C	-0.189
12	C	-0.212
13	C	-0.212
14	C	-0.212
15	C	-0.210
16	C	-0.210
17	C	-0.210
18	C	-0.206
19	C	-0.206
20	C	-0.206
21	H	0.223
22	H	0.223
23	H	0.223
24	H	0.204
25	H	0.204
26	H	0.204
27	H	0.207
28	H	0.207
29	H	0.207
30	H	0.206
31	H	0.206
32	H	0.206
33	H	0.205
34	H	0.205
35	H	0.205

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	-0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-103.971	0.000	0.000
y	0.000	-103.971	0.000
z	0.000	0.000	-105.713

Traceless
	x	y	z
x	0.871	0.000	0.000
y	0.000	0.871	0.000
z	0.000	0.000	-1.742

Polar
3z²-r²	-3.484
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	28.692	-0.000	0.000
y	-0.000	28.692	0.000
z	0.000	0.000	20.239

<r²> (average value of r²) Å²

<r²>	1350.661
(<r²>)^1/2	36.751

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)