CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-729.271236
Energy at 298.15K
HF Energy	-729.271236
Nuclear repulsion energy	1289.713481

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3095	1.81
2	A	3145	3081	34.56
3	A	3136	3072	2.49
4	A	3125	3062	0.06
5	A	3118	3055	5.39
6	A	2937	2877	8.69
7	A	1658	1624	0.00
8	A	1631	1598	2.45
9	A	1515	1484	2.04
10	A	1470	1440	14.14
11	A	1422	1393	0.41
12	A	1326	1299	2.59
13	A	1204	1180	0.27
14	A	1189	1164	0.38
15	A	1177	1153	0.02
16	A	1102	1080	15.73
17	A	1054	1033	0.29
18	A	1017	997	0.11
19	A	995	975	0.06
20	A	964	945	0.00
21	A	929	910	1.61
22	A	854	836	0.01
23	A	836	819	4.21
24	A	747	732	19.06
25	A	712	698	41.09
26	A	672	659	8.20
27	A	632	619	0.62
28	A	472	462	3.15
29	A	414	405	0.04
30	A	274	268	0.09
31	A	216	212	0.61
32	A	82	80	0.27
33	A	27	26	0.00
34	E	3159	3095	29.26
34	E	3159	3095	29.26
35	E	3145	3081	11.31
35	E	3145	3081	11.31
36	E	3135	3072	2.22
36	E	3135	3072	2.22
37	E	3125	3062	0.12
37	E	3125	3062	0.12
38	E	3118	3054	5.05
38	E	3118	3054	5.06
39	E	1652	1618	11.25
39	E	1652	1618	11.25
40	E	1636	1603	0.43
40	E	1636	1603	0.43
41	E	1515	1484	32.27
41	E	1515	1484	32.28
42	E	1475	1445	5.92
42	E	1475	1445	5.92
43	E	1433	1404	0.94
43	E	1433	1404	0.94
44	E	1339	1312	0.53
44	E	1339	1312	0.53
45	E	1274	1248	1.51
45	E	1274	1248	1.51
46	E	1217	1193	0.67
46	E	1217	1193	0.67
47	E	1191	1166	4.15
47	E	1191	1166	4.15
48	E	1177	1153	0.20
48	E	1177	1153	0.20
49	E	1099	1076	1.48
49	E	1099	1076	1.48
50	E	1055	1034	11.66
50	E	1055	1034	11.65
51	E	1018	997	2.09
51	E	1018	997	2.09
52	E	993	973	0.06
52	E	993	973	0.06
53	E	962	942	0.07
53	E	962	942	0.07
54	E	925	906	2.55
54	E	925	906	2.55
55	E	881	863	0.39
55	E	881	863	0.39
56	E	849	832	0.03
56	E	849	832	0.03
57	E	769	754	18.03
57	E	769	754	18.03
58	E	711	697	45.08
58	E	711	697	45.08
59	E	637	624	3.04
59	E	637	624	3.04
60	E	617	605	12.18
60	E	617	605	12.18
61	E	502	492	5.22
61	E	502	492	5.22
62	E	410	402	0.28
62	E	410	402	0.28
63	E	300	294	0.89
63	E	300	294	0.89
64	E	230	225	0.71
64	E	230	225	0.71
65	E	60	59	0.14
65	E	60	59	0.14
66	E	8	8	0.07
66	E	8	8	0.07

Unscaled Zero Point Vibrational Energy (zpe) 63223.8 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 61940.4 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/6-31G

A	B	C
0.01320	0.01320	0.00767

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.787
H2	0.000	0.000	1.900
C3	0.000	1.450	0.358
C4	1.256	-0.725	0.358
C5	-1.256	-0.725	0.358
C6	0.740	1.897	-0.740
C7	1.273	-1.589	-0.740
C8	-2.013	-0.308	-0.740
C9	-0.797	2.365	1.055
C10	2.447	-0.492	1.055
C11	-1.650	-1.873	1.055
C12	0.683	3.234	-1.133
C13	2.459	-2.209	-1.133
C14	-3.143	-1.025	-1.133
C15	-0.852	3.700	0.667
C16	3.630	-1.112	0.667
C17	-2.778	-2.588	0.667
C18	-0.110	4.139	-0.430
C19	3.640	-1.974	-0.430
C20	-3.530	-2.165	-0.430
H21	1.375	1.183	-1.278
H22	0.337	-1.782	-1.278
H23	-1.712	0.599	-1.278
H24	-1.385	2.013	1.912
H25	2.436	0.193	1.912
H26	-1.051	-2.206	1.912
H27	1.271	3.572	-1.993
H28	2.458	-2.886	-1.993
H29	-3.729	-0.686	-1.993
H30	-1.475	4.406	1.227
H31	4.553	-0.926	1.227
H32	-3.078	-3.480	1.227
H33	-0.148	5.190	-0.736
H34	4.569	-2.466	-0.736
H35	-4.420	-2.724	-0.736

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		1.1124	1.5121	1.5121	1.5121	2.5451	2.5451	2.5451	2.5100	2.5100	2.5100	3.8226	3.8226	3.8226	3.7987	3.7987	3.7987	4.3159	4.3159	4.3159	2.7480	2.7480	2.7480	2.6897	2.6897	2.6897	4.7014	4.7014	4.7014	4.6668	4.6668	4.6668	5.4107	5.4107	5.4107
H2	1.1124		2.1164	2.1164	2.1164	3.3336	3.3336	3.3336	2.6348	2.6348	2.6348	4.4856	4.4856	4.4856	3.9918	3.9918	3.9918	4.7511	4.7511	4.7511	3.6582	3.6582	3.6582	2.4434	2.4434	2.4434	5.4338	5.4338	5.4338	4.6945	4.6945	4.6945	5.8224	5.8224	5.8224
C3	1.5121	2.1164		2.5112	2.5112	1.3973	3.4728	2.8887	1.3995	3.2006	3.7745	2.4232	4.6535	4.2688	2.4258	4.4541	4.9109	2.8045	5.0589	5.1132	2.1530	3.6375	2.5154	2.1563	3.1507	4.1089	3.4124	5.5111	4.8980	3.4158	5.2085	5.8766	3.8994	6.1160	6.1767
C4	1.5121	2.1164	2.5112		2.5112	2.8887	1.3973	3.4728	3.7745	1.3995	3.2006	4.2688	2.4232	4.6535	4.9109	2.4258	4.4541	5.1132	2.8045	5.0589	2.5154	2.1530	3.6375	4.1089	2.1563	3.1507	4.8980	3.4124	5.5111	5.8766	3.4158	5.2085	6.1767	3.8994	6.1160
C5	1.5121	2.1164	2.5112	2.5112		3.4728	2.8887	1.3973	3.2006	3.7745	1.3995	4.6535	4.2688	2.4232	4.4541	4.9109	2.4258	5.0589	5.1132	2.8045	3.6375	2.5154	2.1530	3.1507	4.1089	2.1563	5.5111	4.8980	3.4124	5.2085	5.8766	3.4158	6.1160	6.1767	3.8994
C6	2.5451	3.3336	1.3973	2.8887	3.4728		3.5264	3.5264	2.4089	3.4412	4.8105	1.3949	4.4684	4.8750	2.7867	4.4034	5.8711	2.4179	4.8466	5.9009	1.0963	3.7394	2.8253	3.3999	3.5792	5.2028	2.1583	5.2346	5.3112	3.8817	5.1357	6.8816	3.4108	5.8050	6.9264
C7	2.5451	3.3336	3.4728	1.3973	2.8887	3.5264		3.5264	4.8105	2.4089	3.4412	4.8750	1.3949	4.4684	5.8711	2.7867	4.4034	5.9009	2.4179	4.8466	2.8253	1.0963	3.7394	5.2028	3.3999	3.5792	5.3112	2.1583	5.2346	6.8816	3.8817	5.1357	6.9264	3.4108	5.8050
C8	2.5451	3.3336	2.8887	3.4728	1.3973	3.5264	3.5264		3.4412	4.8105	2.4089	4.4684	4.8750	1.3949	4.4034	5.8711	2.7867	4.8466	5.9009	2.4179	3.7394	2.8253	1.0963	3.5792	5.2028	3.3999	5.2346	5.3112	2.1583	5.1357	6.8816	3.8817	5.8050	6.9264	3.4108
C9	2.5100	2.6348	1.3995	3.7745	3.2006	2.4089	4.8105	3.4412		4.3226	4.3226	2.7806	6.0256	4.6669	1.3912	5.6429	5.3483	2.4135	6.3811	5.4947	3.3991	4.8910	3.0651	1.0971	3.9879	4.6574	3.8757	6.8893	5.2145	2.1573	6.2834	6.2767	3.4067	7.4390	6.4981
C10	2.5100	2.6348	3.2006	1.3995	3.7745	3.4412	2.4089	4.8105	4.3226		4.3226	4.6669	2.7806	6.0256	5.3483	1.3912	5.6429	5.4947	2.4135	6.3811	3.0651	3.3991	4.8910	4.6574	1.0971	3.9879	5.2145	3.8757	6.8893	6.2767	2.1573	6.2834	6.4981	3.4067	7.4390
C11	2.5100	2.6348	3.7745	3.2006	1.3995	4.8105	3.4412	2.4089	4.3226	4.3226		6.0256	4.6669	2.7806	5.6429	5.3483	1.3912	6.3811	5.4947	2.4135	4.8910	3.0651	3.3991	3.9879	4.6574	1.0971	6.8893	5.2145	3.8757	6.2834	6.2767	2.1573	7.4390	6.4981	3.4067
C12	3.8226	4.4856	2.4232	4.2688	4.6535	1.3949	4.8750	4.4684	2.7806	4.6669	6.0256		5.7254	5.7254	2.4111	5.5512	7.0084	1.3934	6.0300	6.8842	2.1697	5.0300	3.5637	3.8777	4.6462	6.4706	1.0951	6.4305	5.9643	3.4053	6.1519	8.0496	2.1620	6.9101	7.8549
C13	3.8226	4.4856	4.6535	2.4232	4.2688	4.4684	1.3949	4.8750	6.0256	2.7806	4.6669	5.7254		5.7254	7.0084	2.4111	5.5512	6.8842	1.3934	6.0300	3.5637	2.1697	5.0300	6.4706	3.8777	4.6462	5.9643	1.0951	6.4305	8.0496	3.4053	6.1519	7.8549	2.1620	6.9101
C14	3.8226	4.4856	4.2688	4.6535	2.4232	4.8750	4.4684	1.3949	4.6669	6.0256	2.7806	5.7254	5.7254		5.5512	7.0084	2.4111	6.0300	6.8842	1.3934	5.0300	3.5637	2.1697	4.6462	6.4706	3.8777	6.4305	5.9643	1.0951	6.1519	8.0496	3.4053	6.9101	7.8549	2.1620
C15	3.7987	3.9918	2.4258	4.9109	4.4541	2.7867	5.8711	4.4034	1.3912	5.3483	5.6429	2.4111	7.0084	5.5512		6.5763	6.5763	1.3956	7.3195	6.5401	3.8829	5.9368	3.7600	2.1630	4.9655	6.0388	3.4056	7.8367	5.8813	1.0950	7.1360	7.5381	2.1638	8.3291	7.4809
C16	3.7987	3.9918	4.4541	2.4258	4.9109	4.4034	2.7867	5.8711	5.6429	1.3912	5.3483	5.5512	2.4111	7.0084	6.5763		6.5763	6.5401	1.3956	7.3195	3.7600	3.8829	5.9368	6.0388	2.1630	4.9655	5.8813	3.4056	7.8367	7.5381	1.0950	7.1360	7.4809	2.1638	8.3291
C17	3.7987	3.9918	4.9109	4.4541	2.4258	5.8711	4.4034	2.7867	5.3483	5.6429	1.3912	7.0084	5.5512	2.4111	6.5763	6.5763		7.3195	6.5401	1.3956	5.9368	3.7600	3.8829	4.9655	6.0388	2.1630	7.8367	5.8813	3.4056	7.1360	7.5381	1.0950	8.3291	7.4809	2.1638
C18	4.3159	4.7511	2.8045	5.1132	5.0589	2.4179	5.9009	4.8466	2.4135	5.4947	6.3811	1.3934	6.8842	6.0300	1.3956	6.5401	7.3195		7.1717	7.1717	3.4151	5.9979	3.9767	3.4103	5.2477	6.8285	2.1609	7.6417	6.2303	2.1631	7.0812	8.3431	1.0948	8.1004	8.1097
C19	4.3159	4.7511	5.0589	2.8045	5.1132	4.8466	2.4179	5.9009	6.3811	2.4135	5.4947	6.0300	1.3934	6.8842	7.3195	1.3956	6.5401	7.1717		7.1717	3.9767	3.4151	5.9979	6.8285	3.4103	5.2477	6.2303	2.1609	7.6417	8.3431	2.1631	7.0812	8.1097	1.0948	8.1004
C20	4.3159	4.7511	5.1132	5.0589	2.8045	5.9009	4.8466	2.4179	5.4947	6.3811	2.4135	6.8842	6.0300	1.3934	6.5401	7.3195	1.3956	7.1717	7.1717		5.9979	3.9767	3.4151	5.2477	6.8285	3.4103	7.6417	6.2303	2.1609	7.0812	8.3431	2.1631	8.1004	8.1097	1.0948
H21	2.7480	3.6582	2.1530	2.5154	3.6375	1.0963	2.8253	3.7394	3.3991	3.0651	4.8910	2.1697	3.5637	5.0300	3.8829	3.7600	5.9368	3.4151	3.9767	5.9979		3.1408	3.1408	4.2983	3.5038	5.2475	2.4964	4.2712	5.4815	4.9778	4.5629	6.9167	4.3210	4.8798	7.0095
H22	2.7480	3.6582	3.6375	2.1530	2.5154	3.7394	1.0963	2.8253	4.8910	3.3991	3.0651	5.0300	2.1697	3.5637	5.9368	3.8829	3.7600	5.9979	3.4151	3.9767	3.1408		3.1408	5.2475	4.2983	3.5038	5.4815	2.4964	4.2712	6.9167	4.9778	4.5629	7.0095	4.3210	4.8798
H23	2.7480	3.6582	2.5154	3.6375	2.1530	2.8253	3.7394	1.0963	3.0651	4.8910	3.3991	3.5637	5.0300	2.1697	3.7600	5.9368	3.8829	3.9767	5.9979	3.4151	3.1408	3.1408		3.5038	5.2475	4.2983	4.2712	5.4815	2.4964	4.5629	6.9167	4.9778	4.8798	7.0095	4.3210
H24	2.6897	2.4434	2.1563	4.1089	3.1507	3.3999	5.2028	3.5792	1.0971	4.6574	3.9879	3.8777	6.4706	4.6462	2.1630	6.0388	4.9655	3.4103	6.8285	5.2477	4.2983	5.2475	3.5038		4.2320	4.2320	4.9728	7.3498	5.2936	2.4906	6.6606	5.7886	4.3161	7.9068	6.2173
H25	2.6897	2.4434	3.1507	2.1563	4.1089	3.5792	3.3999	5.2028	3.9879	1.0971	4.6574	4.6462	3.8777	6.4706	4.9655	2.1630	6.0388	5.2477	3.4103	6.8285	3.5038	4.2983	5.2475	4.2320		4.2320	5.2936	4.9728	7.3498	5.7886	2.4906	6.6606	6.2173	4.3161	7.9068
H26	2.6897	2.4434	4.1089	3.1507	2.1563	5.2028	3.5792	3.3999	4.6574	3.9879	1.0971	6.4706	4.6462	3.8777	6.0388	4.9655	2.1630	6.8285	5.2477	3.4103	5.2475	3.5038	4.2983	4.2320	4.2320		7.3498	5.2936	4.9728	6.6606	5.7886	2.4906	7.9068	6.2173	4.3161
H27	4.7014	5.4338	3.4124	4.8980	5.5111	2.1583	5.3112	5.2346	3.8757	5.2145	6.8893	1.0951	5.9643	6.4305	3.4056	5.8813	7.8367	2.1609	6.2303	7.6417	2.4964	5.4815	4.2712	4.9728	5.2936	7.3498		6.5668	6.5668	4.3125	6.4322	8.8888	2.4924	6.9945	8.5792
H28	4.7014	5.4338	5.5111	3.4124	4.8980	5.2346	2.1583	5.3112	6.8893	3.8757	5.2145	6.4305	1.0951	5.9643	7.8367	3.4056	5.8813	7.6417	2.1609	6.2303	4.2712	2.4964	5.4815	7.3498	4.9728	5.2936	6.5668		6.5668	8.8888	4.3125	6.4322	8.5792	2.4924	6.9945
H29	4.7014	5.4338	4.8980	5.5111	3.4124	5.3112	5.2346	2.1583	5.2145	6.8893	3.8757	5.9643	6.4305	1.0951	5.8813	7.8367	3.4056	6.2303	7.6417	2.1609	5.4815	4.2712	2.4964	5.2936	7.3498	4.9728	6.5668	6.5668		6.4322	8.8888	4.3125	6.9945	8.5792	2.4924
H30	4.6668	4.6945	3.4158	5.8766	5.2085	3.8817	6.8816	5.1357	2.1573	6.2767	6.2834	3.4053	8.0496	6.1519	1.0950	7.5381	7.1360	2.1631	8.3431	7.0812	4.9778	6.9167	4.5629	2.4906	5.7886	6.6606	4.3125	8.8888	6.4322		8.0473	8.0473	2.4947	9.3595	7.9597
H31	4.6668	4.6945	5.2085	3.4158	5.8766	5.1357	3.8817	6.8816	6.2834	2.1573	6.2767	6.1519	3.4053	8.0496	7.1360	1.0950	7.5381	7.0812	2.1631	8.3431	4.5629	4.9778	6.9167	6.6606	2.4906	5.7886	6.4322	4.3125	8.8888	8.0473		8.0473	7.9597	2.4947	9.3595
H32	4.6668	4.6945	5.8766	5.2085	3.4158	6.8816	5.1357	3.8817	6.2767	6.2834	2.1573	8.0496	6.1519	3.4053	7.5381	7.1360	1.0950	8.3431	7.0812	2.1631	6.9167	4.5629	4.9778	5.7886	6.6606	2.4906	8.8888	6.4322	4.3125	8.0473	8.0473		9.3595	7.9597	2.4947
H33	5.4107	5.8224	3.8994	6.1767	6.1160	3.4108	6.9264	5.8050	3.4067	6.4981	7.4390	2.1620	7.8549	6.9101	2.1638	7.4809	8.3291	1.0948	8.1097	8.1004	4.3210	7.0095	4.8798	4.3161	6.2173	7.9068	2.4924	8.5792	6.9945	2.4947	7.9597	9.3595		8.9928	8.9928
H34	5.4107	5.8224	6.1160	3.8994	6.1767	5.8050	3.4108	6.9264	7.4390	3.4067	6.4981	6.9101	2.1620	7.8549	8.3291	2.1638	7.4809	8.1004	1.0948	8.1097	4.8798	4.3210	7.0095	7.9068	4.3161	6.2173	6.9945	2.4924	8.5792	9.3595	2.4947	7.9597	8.9928		8.9928
H35	5.4107	5.8224	6.1767	6.1160	3.8994	6.9264	5.8050	3.4108	6.4981	7.4390	3.4067	7.8549	6.9101	2.1620	7.4809	8.3291	2.1638	8.1097	8.1004	1.0948	7.0095	4.8798	4.3210	6.2173	7.9068	4.3161	8.5792	6.9945	2.4924	7.9597	9.3595	2.4947	8.9928	8.9928

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.993	C1	C3	C9	119.048
C1	C4	C7	121.993	C1	C4	C10	119.048
C1	C5	C8	121.993	C1	C5	C11	119.048
H2	C1	C3	106.498	H2	C1	C4	106.498
H2	C1	C5	106.498	C3	C1	C4	112.274
C3	C1	C5	112.274	C3	C6	C12	120.420
C3	C6	H21	118.913	C3	C9	C15	120.742
C3	C9	H24	118.969	C4	C1	C5	112.274
C4	C7	C13	120.420	C4	C7	H22	118.913
C4	C10	C16	120.742	C4	C10	H25	118.969
C5	C8	C14	120.420	C5	C8	H23	118.913
C5	C11	C17	120.742	C5	C11	H26	118.969
C6	C3	C9	118.929	C6	C12	C18	120.257
C6	C12	H27	119.685	C7	C4	C10	118.929
C7	C13	C19	120.257	C7	C13	H28	119.685
C8	C5	C11	118.929	C8	C14	C20	120.257
C8	C14	H29	119.685	C9	C15	C18	120.004
C9	C15	H30	119.909	C10	C16	C19	120.004
C10	C16	H31	119.909	C11	C17	C20	120.004
C11	C17	H32	119.909	C12	C5	H21	26.945
C12	C18	C15	119.648	C12	C18	H33	120.185
C13	C7	H22	120.663	C13	C19	C16	119.648
C13	C19	H34	120.185	C14	C8	H23	120.663
C14	C20	C17	119.648	C14	C20	H35	120.185
C15	C9	H24	120.288	C15	C18	H33	120.167
C16	C10	H25	120.288	C16	C19	H34	120.167
C17	C11	H26	120.288	C17	C20	H35	120.167
C18	C12	H27	120.057	C18	C15	H30	120.087
C19	C13	H28	120.057	C19	C16	H31	120.087
C20	C14	H29	120.057	C20	C17	H32	120.087

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.444
2	H	0.169
3	C	0.105
4	C	0.105
5	C	0.105
6	C	-0.152
7	C	-0.152
8	C	-0.152
9	C	-0.150
10	C	-0.150
11	C	-0.150
12	C	-0.170
13	C	-0.170
14	C	-0.170
15	C	-0.164
16	C	-0.164
17	C	-0.164
18	C	-0.142
19	C	-0.142
20	C	-0.142
21	H	0.160
22	H	0.160
23	H	0.160
24	H	0.152
25	H	0.152
26	H	0.152
27	H	0.151
28	H	0.151
29	H	0.151
30	H	0.151
31	H	0.151
32	H	0.151
33	H	0.149
34	H	0.149
35	H	0.149

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	0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.132	0.000	0.000
y	0.000	-104.132	0.000
z	0.000	0.000	-104.870

Traceless
	x	y	z
x	0.369	0.000	0.000
y	0.000	0.369	0.000
z	0.000	0.000	-0.738

Polar
3z²-r²	-1.476
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	30.124	0.000	0.000
y	0.000	30.125	0.000
z	0.000	0.000	22.003

<r²> (average value of r²) Å²

<r²>	1378.916
(<r²>)^1/2	37.134

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: LSDA/6-31G

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: LSDA/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)