CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-733.708909
Energy at 298.15K
HF Energy	-733.708909
Nuclear repulsion energy	1281.902593

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3087	7.95
2	A	3192	3080	11.38
3	A	3181	3069	42.18
4	A	3170	3060	0.00
5	A	3161	3051	5.90
6	A	3021	2915	10.34
7	A	1646	1589	0.01
8	A	1620	1564	3.48
9	A	1527	1473	1.27
10	A	1476	1425	12.41
11	A	1351	1304	1.85
12	A	1324	1278	1.06
13	A	1208	1165	0.31
14	A	1184	1143	0.00
15	A	1182	1140	0.08
16	A	1108	1069	9.39
17	A	1052	1015	0.06
18	A	1015	979	0.09
19	A	991	956	0.12
20	A	961	928	0.00
21	A	937	904	0.76
22	A	871	840	0.00
23	A	836	807	2.38
24	A	751	725	20.97
25	A	721	696	12.52
26	A	673	650	1.61
27	A	629	607	0.35
28	A	482	465	1.52
29	A	418	403	0.00
30	A	270	260	0.06
31	A	213	205	0.30
32	A	91	88	0.12
33	A	42	41	0.00
34	E	3199	3087	17.39
34	E	3199	3087	17.38
35	E	3191	3080	29.73
35	E	3191	3080	29.72
36	E	3181	3069	9.02
36	E	3181	3069	9.02
37	E	3170	3059	0.11
37	E	3170	3059	0.10
38	E	3161	3050	5.81
38	E	3161	3050	5.81
39	E	1640	1583	11.59
39	E	1640	1583	11.59
40	E	1624	1567	0.69
40	E	1624	1567	0.69
41	E	1526	1473	22.74
41	E	1526	1473	22.75
42	E	1483	1431	4.47
42	E	1483	1431	4.47
43	E	1363	1315	0.43
43	E	1363	1315	0.43
44	E	1348	1301	2.03
44	E	1348	1301	2.04
45	E	1276	1232	3.02
45	E	1276	1232	3.02
46	E	1211	1169	1.40
46	E	1211	1169	1.40
47	E	1204	1162	0.81
47	E	1204	1162	0.81
48	E	1182	1141	0.03
48	E	1182	1141	0.03
49	E	1103	1064	0.30
49	E	1103	1064	0.30
50	E	1054	1018	5.86
50	E	1054	1018	5.86
51	E	1015	979	1.69
51	E	1015	979	1.69
52	E	990	955	0.16
52	E	990	955	0.16
53	E	959	925	0.02
53	E	959	925	0.02
54	E	937	904	1.46
54	E	937	904	1.46
55	E	876	845	0.76
55	E	876	845	0.76
56	E	868	838	0.02
56	E	868	838	0.02
57	E	777	750	17.73
57	E	777	750	17.72
58	E	721	695	26.97
58	E	721	695	26.97
59	E	633	611	3.03
59	E	633	611	3.03
60	E	616	595	12.36
60	E	616	595	12.36
61	E	506	488	1.96
61	E	506	488	1.96
62	E	415	400	0.21
62	E	415	400	0.21
63	E	298	288	0.53
63	E	298	288	0.53
64	E	234	226	0.62
64	E	234	226	0.62
65	E	64	62	0.05
65	E	64	62	0.05
66	E	27	26	0.06
66	E	27	26	0.06

Unscaled Zero Point Vibrational Energy (zpe) 63602.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 61376.3 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/6-31G(2df,p)

A	B	C
0.01288	0.01288	0.00756

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.000	0.000	1.833
C3	0.000	1.471	0.320
C4	1.274	-0.736	0.320
C5	-1.274	-0.736	0.320
C6	0.664	1.936	-0.818
C7	1.344	-1.543	-0.818
C8	-2.008	-0.393	-0.818
C9	-0.709	2.394	1.097
C10	2.428	-0.583	1.097
C11	-1.719	-1.811	1.097
C12	0.615	3.283	-1.172
C13	2.536	-2.174	-1.172
C14	-3.151	-1.109	-1.172
C15	-0.757	3.740	0.749
C16	3.617	-1.214	0.749
C17	-2.860	-2.525	0.749
C18	-0.094	4.190	-0.391
C19	3.676	-2.014	-0.391
C20	-3.582	-2.177	-0.391
H21	1.233	1.242	-1.427
H22	0.459	-1.689	-1.427
H23	-1.692	0.447	-1.427
H24	-1.231	2.050	1.986
H25	2.390	0.041	1.986
H26	-1.160	-2.090	1.986
H27	1.139	3.623	-2.060
H28	2.568	-2.798	-2.060
H29	-3.707	-0.825	-2.060
H30	-1.309	4.438	1.371
H31	4.498	-1.085	1.371
H32	-3.189	-3.353	1.371
H33	-0.127	5.240	-0.664
H34	4.601	-2.510	-0.664
H35	-4.474	-2.730	-0.664

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		1.0969	1.5293	1.5293	1.5293	2.5698	2.5698	2.5698	2.5229	2.5229	2.5229	3.8472	3.8472	3.8472	3.8156	3.8156	3.8156	4.3402	4.3402	4.3402	2.7829	2.7829	2.7829	2.6974	2.6974	2.6974	4.7161	4.7161	4.7161	4.6700	4.6700	4.6700	5.4251	5.4251	5.4251
H2	1.0969		2.1110	2.1110	2.1110	3.3493	3.3493	3.3493	2.6032	2.6032	2.6032	4.4934	4.4934	4.4934	3.9665	3.9665	3.9665	4.7448	4.7448	4.7448	3.7006	3.7006	3.7006	2.3955	2.3955	2.3955	5.4386	5.4386	5.4386	4.6498	4.6498	4.6498	5.8057	5.8057	5.8057
C3	1.5293	2.1110		2.5487	2.5487	1.3968	3.4911	2.9669	1.3996	3.2743	3.7861	2.4261	4.6848	4.3374	2.4296	4.5257	4.9337	2.8116	5.1150	5.1617	2.1506	3.6402	2.6390	2.1505	3.2459	4.0998	3.4040	5.5212	4.9677	3.4084	5.2792	5.8773	3.8966	6.1636	6.2159
C4	1.5293	2.1110	2.5487		2.5487	2.9669	1.3968	3.4911	3.7861	1.3996	3.2743	4.3374	2.4261	4.6848	4.9337	2.4296	4.5257	5.1617	2.8116	5.1150	2.6390	2.1506	3.6402	4.0998	2.1505	3.2459	4.9677	3.4040	5.5212	5.8773	3.4084	5.2792	6.2159	3.8966	6.1636
C5	1.5293	2.1110	2.5487	2.5487		3.4911	2.9669	1.3968	3.2743	3.7861	1.3996	4.6848	4.3374	2.4261	4.5257	4.9337	2.4296	5.1150	5.1617	2.8116	3.6402	2.6390	2.1506	3.2459	4.0998	2.1505	5.5212	4.9677	3.4040	5.2792	5.8773	3.4084	6.1636	6.2159	3.8966
C6	2.5698	3.3493	1.3968	2.9669	3.4911		3.5443	3.5443	2.4010	3.6227	4.8358	1.3944	4.5297	4.8939	2.7808	4.5934	5.8974	2.4170	4.9848	5.9263	1.0843	3.6811	2.8529	3.3860	3.7988	5.2343	2.1481	5.2509	5.3170	3.8660	5.3490	6.8992	3.4012	5.9402	6.9422
C7	2.5698	3.3493	3.4911	1.3968	2.9669	3.5443		3.5443	4.8358	2.4010	3.6227	4.8939	1.3944	4.5297	5.8974	2.7808	4.5934	5.9263	2.4170	4.9848	2.8529	1.0843	3.6811	5.2343	3.3860	3.7988	5.3170	2.1481	5.2509	6.8992	3.8660	5.3490	6.9422	3.4012	5.9402
C8	2.5698	3.3493	2.9669	3.4911	1.3968	3.5443	3.5443		3.6227	4.8358	2.4010	4.5297	4.8939	1.3944	4.5934	5.8974	2.7808	4.9848	5.9263	2.4170	3.6811	2.8529	1.0843	3.7988	5.2343	3.3860	5.2509	5.3170	2.1481	5.3490	6.8992	3.8660	5.9402	6.9422	3.4012
C9	2.5229	2.6032	1.3996	3.7861	3.2743	2.4010	4.8358	3.6227		4.3249	4.3249	2.7736	6.0456	4.8361	1.3905	5.6442	5.3808	2.4120	6.3929	5.6001	3.3872	4.9407	3.3364	1.0864	3.9915	4.5940	3.8589	6.9039	5.4148	2.1472	6.2681	6.2649	3.3966	7.4397	6.5982
C10	2.5229	2.6032	3.2743	1.3996	3.7861	3.6227	2.4010	4.8358	4.3249		4.3249	4.8361	2.7736	6.0456	5.3808	1.3905	5.6442	5.6001	2.4120	6.3929	3.3364	3.3872	4.9407	4.5940	1.0864	3.9915	5.4148	3.8589	6.9039	6.2649	2.1472	6.2681	6.5982	3.3966	7.4397
C11	2.5229	2.6032	3.7861	3.2743	1.3996	4.8358	3.6227	2.4010	4.3249	4.3249		6.0456	4.8361	2.7736	5.6442	5.3808	1.3905	6.3929	5.6001	2.4120	4.9407	3.3364	3.3872	3.9915	4.5940	1.0864	6.9039	5.4148	3.8589	6.2681	6.2649	2.1472	7.4397	6.5982	3.3966
C12	3.8472	4.4934	2.4261	4.3374	4.6848	1.3944	4.8939	4.5297	2.7736	4.8361	6.0456		5.7858	5.7858	2.4048	5.7389	7.0364	1.3913	6.1675	6.9307	2.1482	4.9814	3.6650	3.8600	4.8619	6.4807	1.0853	6.4487	6.0287	3.3912	6.3739	8.0602	2.1533	7.0507	7.8941
C13	3.8472	4.4934	4.6848	2.4261	4.3374	4.5297	1.3944	4.8939	6.0456	2.7736	4.8361	5.7858		5.7858	7.0364	2.4048	5.7389	6.9307	1.3913	6.1675	3.6650	2.1482	4.9814	6.4807	3.8600	4.8619	6.0287	1.0853	6.4487	8.0602	3.3912	6.3739	7.8941	2.1533	7.0507
C14	3.8472	4.4934	4.3374	4.6848	2.4261	4.8939	4.5297	1.3944	4.8361	6.0456	2.7736	5.7858	5.7858		5.7389	7.0364	2.4048	6.1675	6.9307	1.3913	4.9814	3.6650	2.1482	4.8619	6.4807	3.8600	6.4487	6.0287	1.0853	6.3739	8.0602	3.3912	7.0507	7.8941	2.1533
C15	3.8156	3.9665	2.4296	4.9337	4.5257	2.7808	5.8974	4.5934	1.3905	5.3808	5.6442	2.4048	7.0364	5.7389		6.6087	6.6087	1.3938	7.3520	6.6546	3.8650	5.9740	4.0564	2.1468	5.0115	5.9734	3.3912	7.8542	6.1181	1.0853	7.1608	7.5232	2.1551	8.3526	7.5942
C16	3.8156	3.9665	4.5257	2.4296	4.9337	4.5934	2.7808	5.8974	5.6442	1.3905	5.3808	5.7389	2.4048	7.0364	6.6087		6.6087	6.6546	1.3938	7.3520	4.0564	3.8650	5.9740	5.9734	2.1468	5.0115	6.1181	3.3912	7.8543	7.5232	1.0853	7.1608	7.5942	2.1551	8.3526
C17	3.8156	3.9665	4.9337	4.5257	2.4296	5.8974	4.5934	2.7808	5.3808	5.6442	1.3905	7.0364	5.7389	2.4048	6.6087	6.6087		7.3520	6.6546	1.3938	5.9740	4.0564	3.8650	5.0115	5.9734	2.1468	7.8543	6.1181	3.3912	7.1608	7.5232	1.0853	8.3526	7.5942	2.1551
C18	4.3402	4.7448	2.8116	5.1617	5.1150	2.4170	5.9263	4.9848	2.4120	5.6001	6.3929	1.3913	6.9307	6.1675	1.3938	6.6546	7.3520		7.2596	7.2596	3.3954	5.9956	4.1999	3.3943	5.3887	6.7993	2.1513	7.6622	6.4025	2.1541	7.2124	8.3410	1.0849	8.1862	8.1944
C19	4.3402	4.7448	5.1150	2.8116	5.1617	4.9848	2.4170	5.9263	6.3929	2.4120	5.6001	6.1675	1.3913	6.9307	7.3520	1.3938	6.6546	7.2596		7.2596	4.1999	3.3954	5.9955	6.7993	3.3943	5.3887	6.4025	2.1513	7.6622	8.3410	2.1541	7.2124	8.1944	1.0849	8.1862
C20	4.3402	4.7448	5.1617	5.1150	2.8116	5.9263	4.9848	2.4170	5.6001	6.3929	2.4120	6.9307	6.1675	1.3913	6.6546	7.3520	1.3938	7.2596	7.2596		5.9955	4.1999	3.3954	5.3887	6.7993	3.3943	7.6622	6.4025	2.1513	7.2124	8.3410	2.1541	8.1862	8.1944	1.0849
H21	2.7829	3.7006	2.1506	2.6390	3.6402	1.0843	2.8529	3.6811	3.3872	3.3364	4.9407	2.1482	3.6650	4.9814	3.8650	4.0564	5.9740	3.3954	4.1999	5.9955		3.0316	3.0316	4.2861	3.7986	5.3367	2.4654	4.3015	5.3926	4.9502	4.8888	6.9636	4.2914	5.0993	6.9954
H22	2.7829	3.7006	3.6402	2.1506	2.6390	3.6811	1.0843	2.8529	4.9407	3.3872	3.3364	4.9814	2.1482	3.6650	5.9740	3.8650	4.0564	5.9956	3.3954	4.1999	3.0316		3.0316	5.3367	4.2861	3.7986	5.3926	2.4654	4.3015	6.9636	4.9502	4.8888	6.9954	4.2914	5.0993
H23	2.7829	3.7006	2.6390	3.6402	2.1506	2.8529	3.6811	1.0843	3.3364	4.9407	3.3872	3.6650	4.9814	2.1482	4.0564	5.9740	3.8650	4.1999	5.9955	3.3954	3.0316	3.0316		3.7986	5.3367	4.2861	4.3015	5.3926	2.4654	4.8888	6.9636	4.9502	5.0993	6.9954	4.2914
H24	2.6974	2.3955	2.1505	4.0998	3.2459	3.3860	5.2343	3.7988	1.0864	4.5940	3.9915	3.8600	6.4807	4.8619	2.1468	5.9734	5.0115	3.3943	6.7993	5.3887	4.2861	5.3367	3.7986		4.1407	4.1407	4.9453	7.3684	5.5464	2.4672	6.5587	5.7788	4.2912	7.8625	6.3550
H25	2.6974	2.3955	3.2459	2.1505	4.0998	3.7988	3.3860	5.2343	3.9915	1.0864	4.5940	4.8619	3.8600	6.4807	5.0115	2.1468	5.9734	5.3887	3.3943	6.7993	3.7986	4.2861	5.3367	4.1407		4.1407	5.5464	4.9453	7.3684	5.7788	2.4672	6.5587	6.3550	4.2912	7.8625
H26	2.6974	2.3955	4.0998	3.2459	2.1505	5.2343	3.7988	3.3860	4.5940	3.9915	1.0864	6.4807	4.8619	3.8600	5.9734	5.0115	2.1468	6.7993	5.3887	3.3943	5.3367	3.7986	4.2861	4.1407	4.1407		7.3684	5.5464	4.9453	6.5587	5.7788	2.4672	7.8625	6.3550	4.2912
H27	4.7161	5.4386	3.4040	4.9677	5.5212	2.1481	5.3170	5.2509	3.8589	5.4148	6.9039	1.0853	6.0287	6.4487	3.3912	6.1181	7.8543	2.1513	6.4025	7.6622	2.4654	5.3926	4.3015	4.9453	5.5464	7.3684		6.5781	6.5781	4.2925	6.7242	8.8969	2.4832	7.1796	8.5918
H28	4.7161	5.4386	5.5212	3.4040	4.9677	5.2509	2.1481	5.3170	6.9039	3.8589	5.4148	6.4487	1.0853	6.0287	7.8542	3.3912	6.1181	7.6622	2.1513	6.4025	4.3015	2.4654	5.3926	7.3684	4.9453	5.5464	6.5781		6.5781	8.8969	4.2925	6.7242	8.5918	2.4832	7.1796
H29	4.7161	5.4386	4.9677	5.5212	3.4040	5.3170	5.2509	2.1481	5.4148	6.9039	3.8589	6.0287	6.4487	1.0853	6.1181	7.8543	3.3912	6.4025	7.6622	2.1513	5.3926	4.3015	2.4654	5.5464	7.3684	4.9453	6.5781	6.5781		6.7242	8.8969	4.2925	7.1796	8.5918	2.4832
H30	4.6700	4.6498	3.4084	5.8773	5.2792	3.8660	6.8992	5.3490	2.1472	6.2649	6.2681	3.3912	8.0602	6.3739	1.0853	7.5232	7.1608	2.1541	8.3410	7.2124	4.9502	6.9636	4.8888	2.4672	5.7788	6.5587	4.2925	8.8969	6.7242		8.0137	8.0137	2.4859	9.3456	8.0952
H31	4.6700	4.6498	5.2792	3.4084	5.8773	5.3490	3.8660	6.8992	6.2681	2.1472	6.2649	6.3739	3.3912	8.0602	7.1608	1.0853	7.5232	7.2124	2.1541	8.3410	4.8888	4.9502	6.9636	6.5587	2.4672	5.7788	6.7242	4.2925	8.8969	8.0137		8.0137	8.0952	2.4859	9.3456
H32	4.6700	4.6498	5.8773	5.2792	3.4084	6.8992	5.3490	3.8660	6.2649	6.2681	2.1472	8.0602	6.3739	3.3912	7.5232	7.1608	1.0853	8.3410	7.2124	2.1541	6.9636	4.8888	4.9502	5.7788	6.5587	2.4672	8.8969	6.7242	4.2925	8.0137	8.0137		9.3456	8.0952	2.4859
H33	5.4251	5.8057	3.8966	6.2159	6.1636	3.4012	6.9422	5.9402	3.3966	6.5982	7.4397	2.1533	7.8941	7.0507	2.1551	7.5942	8.3526	1.0849	8.1944	8.1862	4.2914	6.9954	5.0993	4.2912	6.3550	7.8625	2.4832	8.5918	7.1796	2.4859	8.0952	9.3456		9.0783	9.0783
H34	5.4251	5.8057	6.1636	3.8966	6.2159	5.9402	3.4012	6.9422	7.4397	3.3966	6.5982	7.0507	2.1533	7.8941	8.3526	2.1551	7.5942	8.1862	1.0849	8.1944	5.0993	4.2914	6.9954	7.8625	4.2912	6.3550	7.1796	2.4832	8.5918	9.3456	2.4859	8.0952	9.0783		9.0783
H35	5.4251	5.8057	6.2159	6.1636	3.8966	6.9422	5.9402	3.4012	6.5982	7.4397	3.3966	7.8941	7.0507	2.1533	7.5942	8.3526	2.1551	8.1944	8.1862	1.0849	6.9954	5.0993	4.2914	6.3550	7.8625	4.2912	8.5918	7.1796	2.4832	8.0952	9.3456	2.4859	9.0783	9.0783

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.793	C1	C3	C9	118.879
C1	C4	C7	122.793	C1	C4	C10	118.879
C1	C5	C8	122.793	C1	C5	C11	118.879
H2	C1	C3	105.813	H2	C1	C4	105.813
H2	C1	C5	105.813	C3	C1	C4	112.869
C3	C1	C5	112.869	C3	C6	C12	120.732
C3	C6	H21	119.642	C3	C9	C15	121.100
C3	C9	H24	119.241	C4	C1	C5	112.869
C4	C7	C13	120.732	C4	C7	H22	119.642
C4	C10	C16	121.100	C4	C10	H25	119.241
C5	C8	C14	120.732	C5	C8	H23	119.642
C5	C11	C17	121.100	C5	C11	H26	119.240
C6	C3	C9	118.323	C6	C12	C18	120.369
C6	C12	H27	119.533	C7	C4	C10	118.323
C7	C13	C19	120.369	C7	C13	H28	119.533
C8	C5	C11	118.323	C8	C14	C20	120.369
C8	C14	H29	119.533	C9	C15	C18	120.062
C9	C15	H30	119.783	C10	C16	C19	120.062
C10	C16	H31	119.783	C11	C17	C20	120.062
C11	C17	H32	119.783	C12	C5	H21	26.274
C12	C18	C15	119.413	C12	C18	H33	120.312
C13	C7	H22	119.622	C13	C19	C16	119.413
C13	C19	H34	120.312	C14	C8	H23	119.622
C14	C20	C17	119.413	C14	C20	H35	120.312
C15	C9	H24	119.659	C15	C18	H33	120.274
C16	C10	H25	119.659	C16	C19	H34	120.274
C17	C11	H26	119.659	C17	C20	H35	120.274
C18	C12	H27	120.097	C18	C15	H30	120.155
C19	C13	H28	120.097	C19	C16	H31	120.155
C20	C14	H29	120.097	C20	C17	H32	120.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.337
2	H	0.085
3	C	0.302
4	C	0.302
5	C	0.302
6	C	-0.197
7	C	-0.197
8	C	-0.197
9	C	-0.183
10	C	-0.183
11	C	-0.183
12	C	-0.100
13	C	-0.100
14	C	-0.100
15	C	-0.097
16	C	-0.097
17	C	-0.097
18	C	-0.122
19	C	-0.122
20	C	-0.122
21	H	0.105
22	H	0.105
23	H	0.105
24	H	0.092
25	H	0.092
26	H	0.092
27	H	0.095
28	H	0.095
29	H	0.095
30	H	0.094
31	H	0.094
32	H	0.094
33	H	0.094
34	H	0.094
35	H	0.094

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	0.093	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.403	0.000	0.000
y	0.000	-105.403	0.000
z	0.000	0.000	-103.934

Traceless
	x	y	z
x	-0.734	0.000	0.000
y	0.000	-0.734	0.000
z	0.000	0.000	1.469

Polar
3z²-r²	2.937
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	30.785	-0.000	0.000
y	-0.000	30.784	0.000
z	0.000	0.000	24.070

<r²> (average value of r²) Å²

<r²>	1404.849
(<r²>)^1/2	37.481

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)