CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-733.173290
Energy at 298.15K
HF Energy	-733.173290
Nuclear repulsion energy	1280.632010

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3094	17.90
2	A	3147	3086	6.38
3	A	3135	3074	73.57
4	A	3125	3063	0.13
5	A	3116	3055	7.30
6	A	2967	2909	15.05
7	A	1627	1595	0.01
8	A	1601	1570	2.41
9	A	1511	1481	1.08
10	A	1462	1433	8.34
11	A	1354	1328	0.16
12	A	1324	1298	2.31
13	A	1193	1170	0.38
14	A	1173	1150	0.01
15	A	1170	1148	0.08
16	A	1093	1072	9.07
17	A	1038	1017	0.09
18	A	1001	981	0.09
19	A	959	940	0.05
20	A	934	915	0.01
21	A	902	884	0.99
22	A	834	817	0.00
23	A	817	801	1.66
24	A	728	714	19.27
25	A	696	683	23.65
26	A	658	645	3.01
27	A	621	609	0.53
28	A	465	455	1.95
29	A	405	397	0.01
30	A	269	263	0.10
31	A	209	205	0.35
32	A	78	76	0.20
33	A	38	37	0.00
34	E	3154	3093	15.26
34	E	3154	3093	15.32
35	E	3147	3085	63.84
35	E	3147	3085	63.82
36	E	3135	3073	18.61
36	E	3135	3073	18.60
37	E	3124	3063	1.15
37	E	3124	3063	1.14
38	E	3116	3055	7.27
38	E	3116	3055	7.26
39	E	1621	1589	12.25
39	E	1621	1589	12.26
40	E	1606	1574	0.98
40	E	1606	1574	0.98
41	E	1510	1480	18.70
41	E	1510	1480	18.71
42	E	1469	1440	3.78
42	E	1469	1440	3.79
43	E	1365	1338	2.29
43	E	1365	1338	2.29
44	E	1344	1318	0.14
44	E	1344	1318	0.14
45	E	1265	1240	3.88
45	E	1265	1240	3.87
46	E	1197	1174	2.33
46	E	1197	1173	2.33
47	E	1189	1166	0.78
47	E	1189	1166	0.78
48	E	1172	1149	0.06
48	E	1172	1149	0.06
49	E	1089	1068	0.43
49	E	1089	1068	0.43
50	E	1040	1019	7.03
50	E	1040	1019	7.03
51	E	1001	981	1.73
51	E	1001	981	1.73
52	E	957	939	0.06
52	E	957	939	0.06
53	E	932	914	0.04
53	E	932	914	0.04
54	E	900	883	2.09
54	E	900	883	2.09
55	E	860	843	0.85
55	E	860	843	0.85
56	E	832	815	0.01
56	E	832	815	0.01
57	E	747	733	17.26
57	E	747	733	17.26
58	E	694	681	30.20
58	E	694	681	30.20
59	E	625	613	2.34
59	E	625	613	2.34
60	E	605	594	12.85
60	E	605	594	12.85
61	E	493	483	2.74
61	E	493	483	2.74
62	E	400	393	0.23
62	E	400	393	0.23
63	E	294	288	0.68
63	E	294	288	0.68
64	E	228	223	0.57
64	E	228	223	0.57
65	E	58	56	0.09
65	E	58	56	0.09
66	E	14i	14i	0.05
66	E	14i	14i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62555.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 61329.2 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 B97D3/6-31G*

A	B	C
0.01296	0.01296	0.00756

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

Geometric Data calculated at B97D3/6-31G*

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	1.890
C3	0.000	1.467	0.356
C4	1.271	-0.734	0.356
C5	-1.271	-0.734	0.356
C6	0.713	1.921	-0.765
C7	1.307	-1.578	-0.765
C8	-2.020	-0.343	-0.765
C9	-0.780	2.388	1.078
C10	2.458	-0.518	1.078
C11	-1.678	-1.870	1.078
C12	0.646	3.266	-1.156
C13	2.505	-2.192	-1.156
C14	-3.151	-1.073	-1.156
C15	-0.847	3.731	0.693
C16	3.654	-1.132	0.693
C17	-2.808	-2.599	0.693
C18	-0.132	4.175	-0.429
C19	3.682	-1.973	-0.429
C20	-3.550	-2.202	-0.429
H21	1.328	1.219	-1.328
H22	0.392	-1.759	-1.328
H23	-1.720	0.540	-1.328
H24	-1.347	2.041	1.945
H25	2.441	0.146	1.945
H26	-1.094	-2.187	1.945
H27	1.208	3.601	-2.029
H28	2.515	-2.847	-2.029
H29	-3.723	-0.755	-2.029
H30	-1.454	4.432	1.268
H31	4.565	-0.957	1.268
H32	-3.111	-3.475	1.268
H33	-0.180	5.222	-0.731
H34	4.612	-2.455	-0.731
H35	-4.433	-2.767	-0.731

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		1.1029	1.5292	1.5292	1.5292	2.5700	2.5700	2.5700	2.5291	2.5291	2.5291	3.8543	3.8543	3.8543	3.8270	3.8270	3.8270	4.3505	4.3505	4.3505	2.7791	2.7791	2.7791	2.7059	2.7059	2.7059	4.7286	4.7286	4.7286	4.6889	4.6889	4.6889	5.4415	5.4415	5.4415
H2	1.1029		2.1224	2.1224	2.1224	3.3532	3.3532	3.3532	2.6402	2.6402	2.6402	4.5120	4.5120	4.5120	4.0087	4.0087	4.0087	4.7776	4.7776	4.7776	3.6885	3.6885	3.6885	2.4461	2.4461	2.4461	5.4578	5.4578	5.4578	4.7053	4.7053	4.7053	5.8459	5.8459	5.8459
C3	1.5292	2.1224		2.5415	2.5415	1.4038	3.4983	2.9349	1.4064	3.2414	3.8044	2.4368	4.6856	4.3210	2.4401	4.4974	4.9528	2.8224	5.0999	5.1653	2.1592	3.6610	2.5798	2.1605	3.1984	4.1323	3.4211	5.5342	4.9485	3.4253	5.2485	5.9107	3.9134	6.1519	6.2258
C4	1.5292	2.1224	2.5415		2.5415	2.9349	1.4038	3.4983	3.8044	1.4064	3.2414	4.3210	2.4368	4.6856	4.9528	2.4401	4.4974	5.1653	2.8224	5.0999	2.5798	2.1592	3.6610	4.1323	2.1605	3.1984	4.9485	3.4211	5.5342	5.9107	3.4253	5.2485	6.2258	3.9134	6.1519
C5	1.5292	2.1224	2.5415	2.5415		3.4983	2.9349	1.4038	3.2414	3.8044	1.4064	4.6856	4.3210	2.4368	4.4974	4.9528	2.4401	5.0999	5.1653	2.8224	3.6610	2.5798	2.1592	3.1984	4.1323	2.1605	5.5342	4.9485	3.4211	5.2485	5.9107	3.4253	6.1519	6.2258	3.9134
C6	2.5700	3.3532	1.4038	2.9349	3.4983		3.5487	3.5487	2.4177	3.5200	4.8458	1.4022	4.5035	4.9039	2.7989	4.4830	5.9115	2.4307	4.9080	5.9396	1.0897	3.7368	2.8534	3.4060	3.6715	5.2424	2.1607	5.2512	5.3324	3.8902	5.2202	6.9188	3.4202	5.8615	6.9608
C7	2.5700	3.3532	3.4983	1.4038	2.9349	3.5487		3.5487	4.8458	2.4177	3.5200	4.9039	1.4022	4.5035	5.9115	2.7989	4.4830	5.9396	2.4307	4.9080	2.8534	1.0897	3.7368	5.2424	3.4060	3.6715	5.3324	2.1607	5.2512	6.9188	3.8902	5.2202	6.9608	3.4202	5.8615
C8	2.5700	3.3532	2.9349	3.4983	1.4038	3.5487	3.5487		3.5200	4.8458	2.4177	4.5035	4.9039	1.4022	4.4830	5.9115	2.7989	4.9080	5.9396	2.4307	3.7368	2.8534	1.0897	3.6715	5.2424	3.4060	5.2512	5.3324	2.1607	5.2202	6.9188	3.8902	5.8615	6.9608	3.4202
C9	2.5291	2.6402	1.4064	3.8044	3.2414	2.4177	4.8458	3.5200		4.3515	4.3515	2.7922	6.0634	4.7531	1.3987	5.6753	5.3969	2.4261	6.4190	5.5684	3.4061	4.9363	3.1762	1.0921	4.0196	4.6670	3.8835	6.9223	5.3095	2.1602	6.3084	6.3121	3.4159	7.4711	6.5716
C10	2.5291	2.6402	3.2414	1.4064	3.8044	3.5200	2.4177	4.8458	4.3515		4.3515	4.7531	2.7922	6.0634	5.3969	1.3987	5.6753	5.5684	2.4261	6.4190	3.1762	3.4061	4.9363	4.6670	1.0921	4.0196	5.3095	3.8835	6.9223	6.3121	2.1602	6.3084	6.5716	3.4159	7.4711
C11	2.5291	2.6402	3.8044	3.2414	1.4064	4.8458	3.5200	2.4177	4.3515	4.3515		6.0634	4.7531	2.7922	5.6753	5.3969	1.3987	6.4190	5.5684	2.4261	4.9363	3.1762	3.4061	4.0196	4.6670	1.0921	6.9223	5.3095	3.8835	6.3084	6.3121	2.1602	7.4711	6.5716	3.4159
C12	3.8543	4.5120	2.4368	4.3210	4.6856	1.4022	4.9039	4.5035	2.7922	4.7531	6.0634		5.7658	5.7658	2.4214	5.6399	7.0525	1.4003	6.0981	6.9300	2.1637	5.0342	3.6132	3.8843	4.7510	6.5097	1.0913	6.4510	6.0011	3.4127	6.2499	8.0887	2.1659	6.9743	7.8971
C13	3.8543	4.5120	4.6856	2.4368	4.3210	4.5035	1.4022	4.9039	6.0634	2.7922	4.7531	5.7658		5.7658	7.0525	2.4214	5.6399	6.9300	1.4003	6.0981	3.6132	2.1637	5.0342	6.5097	3.8843	4.7510	6.0011	1.0913	6.4510	8.0887	3.4127	6.2499	7.8971	2.1659	6.9743
C14	3.8543	4.5120	4.3210	4.6856	2.4368	4.9039	4.5035	1.4022	4.7531	6.0634	2.7922	5.7658	5.7658		5.6399	7.0525	2.4214	6.0981	6.9300	1.4003	5.0342	3.6132	2.1637	4.7510	6.5097	3.8843	6.4510	6.0011	1.0913	6.2499	8.0887	3.4127	6.9743	7.8971	2.1659
C15	3.8270	4.0087	2.4401	4.9528	4.4974	2.7989	5.9115	4.4830	1.3987	5.3969	5.6753	2.4214	7.0525	5.6399		6.6265	6.6265	1.4025	7.3690	6.6154	3.8886	5.9802	3.8768	2.1619	5.0231	6.0540	3.4128	7.8725	5.9836	1.0913	7.1827	7.5752	2.1673	8.3727	7.5571
C16	3.8270	4.0087	4.4974	2.4401	4.9528	4.4830	2.7989	5.9115	5.6753	1.3987	5.3969	5.6399	2.4214	7.0525	6.6265		6.6265	6.6154	1.4025	7.3690	3.8768	3.8886	5.9802	6.0540	2.1619	5.0230	5.9836	3.4128	7.8725	7.5752	1.0913	7.1827	7.5571	2.1673	8.3727
C17	3.8270	4.0087	4.9528	4.4974	2.4401	5.9115	4.4830	2.7989	5.3969	5.6753	1.3987	7.0525	5.6399	2.4214	6.6265	6.6265		7.3690	6.6154	1.4025	5.9802	3.8768	3.8886	5.0231	6.0540	2.1619	7.8725	5.9836	3.4128	7.1827	7.5752	1.0913	8.3727	7.5571	2.1673
C18	4.3505	4.7776	2.8224	5.1653	5.0999	2.4307	5.9396	4.9080	2.4261	5.5684	6.4190	1.4003	6.9300	6.0981	1.4025	6.6154	7.3690		7.2350	7.2350	3.4169	6.0249	4.0672	3.4157	5.3379	6.8584	2.1643	7.6728	6.3053	2.1667	7.1608	8.3832	1.0910	8.1587	8.1717
C19	4.3505	4.7776	5.0999	2.8224	5.1653	4.9080	2.4307	5.9396	6.4190	2.4261	5.5684	6.0981	1.4003	6.9300	7.3690	1.4025	6.6154	7.2350		7.2350	4.0672	3.4169	6.0249	6.8584	3.4157	5.3379	6.3053	2.1643	7.6728	8.3832	2.1667	7.1608	8.1717	1.0910	8.1587
C20	4.3505	4.7776	5.1653	5.0999	2.8224	5.9396	4.9080	2.4307	5.5684	6.4190	2.4261	6.9300	6.0981	1.4003	6.6154	7.3690	1.4025	7.2350	7.2350		6.0249	4.0672	3.4169	5.3379	6.8584	3.4157	7.6728	6.3053	2.1643	7.1608	8.3832	2.1667	8.1587	8.1717	1.0910
H21	2.7791	3.6885	2.1592	2.5798	3.6610	1.0897	2.8534	3.7368	3.4061	3.1762	4.9363	2.1637	3.6132	5.0342	3.8886	3.8768	5.9802	3.4169	4.0672	6.0249		3.1220	3.1220	4.3062	3.6205	5.3088	2.4861	4.2934	5.4676	4.9798	4.6859	6.9627	4.3188	4.9649	7.0303
H22	2.7791	3.6885	3.6610	2.1592	2.5798	3.7368	1.0897	2.8534	4.9363	3.4061	3.1762	5.0342	2.1637	3.6132	5.9802	3.8886	3.8768	6.0249	3.4169	4.0672	3.1220		3.1220	5.3088	4.3062	3.6205	5.4676	2.4861	4.2934	6.9627	4.9798	4.6859	7.0303	4.3188	4.9649
H23	2.7791	3.6885	2.5798	3.6610	2.1592	2.8534	3.7368	1.0897	3.1762	4.9363	3.4061	3.6132	5.0342	2.1637	3.8768	5.9802	3.8886	4.0672	6.0249	3.4169	3.1220	3.1220		3.6205	5.3088	4.3062	4.2934	5.4676	2.4861	4.6859	6.9627	4.9798	4.9649	7.0303	4.3188
H24	2.7059	2.4461	2.1605	4.1323	3.1984	3.4060	5.2424	3.6715	1.0921	4.6670	4.0196	3.8843	6.5097	4.7510	2.1619	6.0540	5.0231	3.4157	6.8584	5.3379	4.3062	5.3088	3.6205		4.2356	4.2356	4.9756	7.3892	5.4091	2.4868	6.6629	5.8308	4.3180	7.9307	6.3090
H25	2.7059	2.4461	3.1984	2.1605	4.1323	3.6715	3.4060	5.2424	4.0196	1.0921	4.6670	4.7510	3.8843	6.5097	5.0231	2.1619	6.0540	5.3379	3.4157	6.8584	3.6205	4.3062	5.3088	4.2356		4.2356	5.4091	4.9756	7.3892	5.8308	2.4868	6.6629	6.3090	4.3180	7.9307
H26	2.7059	2.4461	4.1323	3.1984	2.1605	5.2424	3.6715	3.4060	4.6670	4.0196	1.0921	6.5097	4.7510	3.8843	6.0540	5.0230	2.1619	6.8584	5.3379	3.4157	5.3088	3.6205	4.3062	4.2356	4.2356		7.3892	5.4091	4.9756	6.6629	5.8308	2.4868	7.9307	6.3090	4.3180
H27	4.7286	5.4578	3.4211	4.9485	5.5342	2.1607	5.3324	5.2512	3.8835	5.3095	6.9223	1.0913	6.0011	6.4510	3.4128	5.9836	7.8725	2.1643	6.3053	7.6728	2.4861	5.4676	4.2934	4.9756	5.4091	7.3892		6.5794	6.5794	4.3183	6.5514	8.9220	2.4973	7.0683	8.6055
H28	4.7286	5.4578	5.5342	3.4211	4.9485	5.2512	2.1607	5.3324	6.9223	3.8835	5.3095	6.4510	1.0913	6.0011	7.8725	3.4128	5.9836	7.6728	2.1643	6.3053	4.2934	2.4861	5.4676	7.3892	4.9756	5.4091	6.5794		6.5794	8.9220	4.3183	6.5514	8.6055	2.4973	7.0683
H29	4.7286	5.4578	4.9485	5.5342	3.4211	5.3324	5.2512	2.1607	5.3095	6.9223	3.8835	6.0011	6.4510	1.0913	5.9836	7.8725	3.4128	6.3053	7.6728	2.1643	5.4676	4.2934	2.4861	5.4091	7.3892	4.9756	6.5794	6.5794		6.5514	8.9220	4.3183	7.0683	8.6055	2.4973
H30	4.6889	4.7053	3.4253	5.9107	5.2485	3.8902	6.9188	5.2202	2.1602	6.3121	6.3084	3.4127	8.0887	6.2499	1.0913	7.5752	7.1827	2.1667	8.3832	7.1608	4.9798	6.9627	4.6859	2.4868	5.8308	6.6629	4.3183	8.9220	6.5514		8.0785	8.0785	2.4994	9.3932	8.0431
H31	4.6889	4.7053	5.2485	3.4253	5.9107	5.2202	3.8902	6.9188	6.3084	2.1602	6.3121	6.2499	3.4127	8.0887	7.1827	1.0913	7.5752	7.1608	2.1667	8.3832	4.6859	4.9798	6.9627	6.6629	2.4868	5.8308	6.5514	4.3183	8.9220	8.0785		8.0785	8.0431	2.4994	9.3932
H32	4.6889	4.7053	5.9107	5.2485	3.4253	6.9188	5.2202	3.8902	6.3121	6.3084	2.1602	8.0887	6.2499	3.4127	7.5752	7.1827	1.0913	8.3832	7.1608	2.1667	6.9627	4.6859	4.9798	5.8308	6.6629	2.4868	8.9220	6.5514	4.3183	8.0785	8.0785		9.3932	8.0431	2.4994
H33	5.4415	5.8459	3.9134	6.2258	6.1519	3.4202	6.9608	5.8615	3.4159	6.5716	7.4711	2.1659	7.8971	6.9743	2.1673	7.5571	8.3727	1.0910	8.1717	8.1587	4.3188	7.0303	4.9649	4.3180	6.3090	7.9307	2.4973	8.6055	7.0683	2.4994	8.0431	9.3932		9.0505	9.0505
H34	5.4415	5.8459	6.1519	3.9134	6.2258	5.8615	3.4202	6.9608	7.4711	3.4159	6.5716	6.9743	2.1659	7.8971	8.3727	2.1673	7.5571	8.1587	1.0910	8.1717	4.9649	4.3188	7.0303	7.9307	4.3180	6.3090	7.0683	2.4973	8.6055	9.3932	2.4994	8.0431	9.0505		9.0505
H35	5.4415	5.8459	6.2258	6.1519	3.9134	6.9608	5.8615	3.4202	6.5716	7.4711	3.4159	7.8971	6.9743	2.1659	7.5571	8.3727	2.1673	8.1717	8.1587	1.0910	7.0303	4.9649	4.3188	6.3090	7.9307	4.3180	8.6055	7.0683	2.4973	8.0431	9.3932	2.4994	9.0505	9.0505

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.327	C1	C3	C9	118.924
C1	C4	C7	122.327	C1	C4	C10	118.924
C1	C5	C8	122.327	C1	C5	C11	118.924
H2	C1	C3	106.354	H2	C1	C4	106.354
H2	C1	C5	106.354	C3	C1	C4	112.401
C3	C1	C5	112.401	C3	C6	C12	120.554
C3	C6	H21	119.443	C3	C9	C15	120.892
C3	C9	H24	119.166	C4	C1	C5	112.401
C4	C7	C13	120.554	C4	C7	H22	119.443
C4	C10	C16	120.892	C4	C10	H25	119.166
C5	C8	C14	120.554	C5	C8	H23	119.443
C5	C11	C17	120.892	C5	C11	H26	119.166
C6	C3	C9	118.707	C6	C12	C18	120.307
C6	C12	H27	119.600	C7	C4	C10	118.707
C7	C13	C19	120.307	C7	C13	H28	119.600
C8	C5	C11	118.707	C8	C14	C20	120.307
C8	C14	H29	119.600	C9	C15	C18	120.018
C9	C15	H30	119.841	C10	C16	C19	120.018
C10	C16	H31	119.841	C11	C17	C20	120.018
C11	C17	H32	119.841	C12	C5	H21	26.601
C12	C18	C15	119.522	C12	C18	H33	120.264
C13	C7	H22	120.001	C13	C19	C16	119.522
C13	C19	H34	120.264	C14	C8	H23	120.001
C14	C20	C17	119.522	C14	C20	H35	120.264
C15	C9	H24	119.940	C15	C18	H33	120.214
C16	C10	H25	119.940	C16	C19	H34	120.214
C17	C11	H26	119.940	C17	C20	H35	120.214
C18	C12	H27	120.093	C18	C15	H30	120.140
C19	C13	H28	120.093	C19	C16	H31	120.140
C20	C14	H29	120.093	C20	C17	H32	120.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	H	0.150
3	C	0.148
4	C	0.148
5	C	0.148
6	C	-0.183
7	C	-0.183
8	C	-0.183
9	C	-0.169
10	C	-0.169
11	C	-0.169
12	C	-0.141
13	C	-0.141
14	C	-0.141
15	C	-0.137
16	C	-0.137
17	C	-0.137
18	C	-0.132
19	C	-0.132
20	C	-0.132
21	H	0.148
22	H	0.148
23	H	0.148
24	H	0.132
25	H	0.132
26	H	0.132
27	H	0.134
28	H	0.134
29	H	0.134
30	H	0.133
31	H	0.133
32	H	0.133
33	H	0.132
34	H	0.132
35	H	0.132

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	0.034	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.537	0.000	0.000
y	0.000	-104.537	0.000
z	0.000	0.000	-104.131

Traceless
	x	y	z
x	-0.203	0.000	0.000
y	0.000	-0.203	0.000
z	0.000	0.000	0.406

Polar
3z²-r²	0.813
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	30.857	-0.000	0.000
y	-0.000	30.858	-0.001
z	0.000	-0.001	22.956

<r²> (average value of r²) Å²

<r²>	1400.741
(<r²>)^1/2	37.426

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)