CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-733.726665
Energy at 298.15K
HF Energy	-733.726665
Nuclear repulsion energy	1289.029602

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3086	3.54
2	A	3208	3078	20.54
3	A	3200	3069	22.45
4	A	3190	3060	0.02
5	A	3181	3051	4.38
6	A	3044	2920	7.19
7	A	1676	1607	0.01
8	A	1649	1582	3.14
9	A	1542	1479	1.07
10	A	1492	1431	11.98
11	A	1367	1311	0.88
12	A	1342	1287	1.08
13	A	1210	1160	0.56
14	A	1199	1150	0.01
15	A	1183	1135	0.00
16	A	1116	1070	13.22
17	A	1064	1021	0.21
18	A	1027	985	0.07
19	A	1018	976	0.04
20	A	1001	960	0.03
21	A	952	913	1.20
22	A	872	836	0.01
23	A	841	807	3.23
24	A	753	723	22.88
25	A	725	696	31.76
26	A	678	650	4.77
27	A	633	607	0.73
28	A	480	461	3.25
29	A	420	403	0.02
30	A	272	261	0.09
31	A	215	207	0.42
32	A	92	88	0.21
33	A	44	42	0.00
34	E	3217	3085	23.63
34	E	3217	3085	23.62
35	E	3208	3077	15.56
35	E	3208	3077	15.55
36	E	3200	3069	6.77
36	E	3200	3069	6.76
37	E	3189	3059	0.05
37	E	3189	3059	0.05
38	E	3180	3051	5.18
38	E	3180	3051	5.17
39	E	1670	1602	12.88
39	E	1670	1602	12.88
40	E	1654	1586	0.46
40	E	1654	1586	0.45
41	E	1541	1478	24.93
41	E	1541	1478	24.93
42	E	1498	1437	5.04
42	E	1498	1437	5.04
43	E	1373	1317	1.04
43	E	1373	1317	1.04
44	E	1368	1312	0.56
44	E	1368	1312	0.56
45	E	1289	1236	1.99
45	E	1289	1236	1.99
46	E	1221	1172	0.83
46	E	1221	1172	0.83
47	E	1207	1158	1.52
47	E	1207	1158	1.52
48	E	1184	1135	0.02
48	E	1184	1135	0.02
49	E	1112	1067	0.64
49	E	1112	1067	0.64
50	E	1066	1022	9.21
50	E	1066	1022	9.21
51	E	1027	985	1.33
51	E	1027	985	1.33
52	E	1018	976	0.04
52	E	1018	976	0.04
53	E	1000	959	0.07
53	E	1000	959	0.07
54	E	951	912	1.80
54	E	951	912	1.80
55	E	888	852	0.92
55	E	888	852	0.92
56	E	869	834	0.06
56	E	869	834	0.06
57	E	781	749	19.38
57	E	781	749	19.38
58	E	724	695	42.10
58	E	724	695	42.09
59	E	637	611	3.42
59	E	637	611	3.42
60	E	621	595	13.92
60	E	621	595	13.92
61	E	508	487	4.01
61	E	508	487	4.01
62	E	416	399	0.21
62	E	416	399	0.21
63	E	302	289	0.58
63	E	302	289	0.58
64	E	233	224	0.58
64	E	233	224	0.58
65	E	65	62	0.12
65	E	65	62	0.12
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64196.2 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 61577.0 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/cc-pVTZ

A	B	C
0.01307	0.01307	0.00762

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.732
H2	0.000	0.000	1.826
C3	0.000	1.462	0.319
C4	1.266	-0.731	0.319
C5	-1.266	-0.731	0.319
C6	0.695	1.932	-0.788
C7	1.326	-1.568	-0.788
C8	-2.020	-0.365	-0.788
C9	-0.745	2.370	1.069
C10	2.425	-0.540	1.069
C11	-1.680	-1.830	1.069
C12	0.640	3.273	-1.143
C13	2.515	-2.191	-1.143
C14	-3.155	-1.083	-1.143
C15	-0.799	3.708	0.721
C16	3.611	-1.162	0.721
C17	-2.812	-2.546	0.721
C18	-0.107	4.166	-0.391
C19	3.661	-1.991	-0.391
C20	-3.554	-2.175	-0.391
H21	1.292	1.248	-1.375
H22	0.434	-1.743	-1.375
H23	-1.727	0.495	-1.375
H24	-1.292	2.019	1.935
H25	2.394	0.109	1.935
H26	-1.102	-2.128	1.935
H27	1.189	3.620	-2.008
H28	2.541	-2.839	-2.008
H29	-3.729	-0.781	-2.008
H30	-1.381	4.397	1.320
H31	4.498	-1.002	1.320
H32	-3.117	-3.394	1.320
H33	-0.144	5.212	-0.665
H34	4.586	-2.481	-0.665
H35	-4.441	-2.731	-0.665

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		1.0938	1.5192	1.5192	1.5192	2.5551	2.5551	2.5551	2.5068	2.5068	2.5068	3.8262	3.8262	3.8262	3.7934	3.7934	3.7934	4.3159	4.3159	4.3159	2.7694	2.7694	2.7694	2.6817	2.6817	2.6817	4.6936	4.6936	4.6936	4.6458	4.6458	4.6458	5.3976	5.3976	5.3976
H2	1.0938		2.0995	2.0995	2.0995	3.3245	3.3245	3.3245	2.5971	2.5971	2.5971	4.4652	4.4652	4.4652	3.9513	3.9513	3.9513	4.7203	4.7203	4.7203	3.6712	3.6712	3.6712	2.3993	2.3993	2.3993	5.4058	5.4058	5.4058	4.6363	4.6363	4.6363	5.7782	5.7782	5.7782
C3	1.5192	2.0995		2.5321	2.5321	1.3895	3.4876	2.9403	1.3930	3.2324	3.7710	2.4141	4.6694	4.3087	2.4178	4.4817	4.9126	2.7976	5.0820	5.1348	2.1421	3.6514	2.6053	2.1426	3.1895	4.0885	3.3895	5.5114	4.9352	3.3942	5.2256	5.8567	3.8794	6.1271	6.1865
C4	1.5192	2.0995	2.5321		2.5321	2.9403	1.3895	3.4876	3.7710	1.3930	3.2324	4.3087	2.4141	4.6694	4.9126	2.4178	4.4817	5.1348	2.7976	5.0820	2.6053	2.1421	3.6514	4.0885	2.1426	3.1895	4.9352	3.3895	5.5114	5.8567	3.3942	5.2256	6.1865	3.8794	6.1271
C5	1.5192	2.0995	2.5321	2.5321		3.4876	2.9403	1.3895	3.2324	3.7710	1.3930	4.6694	4.3087	2.4141	4.4817	4.9126	2.4178	5.0820	5.1348	2.7976	3.6514	2.6053	2.1421	3.1895	4.0885	2.1426	5.5114	4.9352	3.3895	5.2256	5.8567	3.3942	6.1271	6.1865	3.8794
C6	2.5551	3.3245	1.3895	2.9403	3.4876		3.5561	3.5561	2.3900	3.5431	4.8208	1.3884	4.5205	4.9021	2.7684	4.5118	5.8846	2.4060	4.9339	5.9228	1.0819	3.7307	2.8758	3.3724	3.6919	5.2091	2.1405	5.2596	5.3310	3.8505	5.2462	6.8807	3.3875	5.8846	6.9379
C7	2.5551	3.3245	3.4876	1.3895	2.9403	3.5561		3.5561	4.8208	2.3900	3.5430	4.9021	1.3884	4.5205	5.8846	2.7684	4.5118	5.9228	2.4060	4.9339	2.8758	1.0819	3.7307	5.2091	3.3724	3.6919	5.3310	2.1405	5.2596	6.8807	3.8505	5.2462	6.9379	3.3875	5.8846
C8	2.5551	3.3245	2.9403	3.4876	1.3895	3.5561	3.5561		3.5430	4.8208	2.3900	4.5205	4.9021	1.3884	4.5118	5.8846	2.7684	4.9339	5.9228	2.4060	3.7307	2.8758	1.0819	3.6919	5.2091	3.3724	5.2596	5.3310	2.1405	5.2462	6.8807	3.8505	5.8846	6.9379	3.3875
C9	2.5068	2.5971	1.3930	3.7710	3.2324	2.3900	4.8208	3.5430		4.3027	4.3027	2.7609	6.0261	4.7558	1.3840	5.6186	5.3444	2.4007	6.3682	5.5391	3.3739	4.9274	3.2328	1.0834	3.9642	4.5948	3.8430	6.8848	5.3200	2.1391	6.2389	6.2384	3.3825	7.4126	6.5335
C10	2.5068	2.5971	3.2324	1.3930	3.7710	3.5431	2.3900	4.8208	4.3027		4.3027	4.7558	2.7609	6.0261	5.3444	1.3840	5.6186	5.5391	2.4007	6.3682	3.2328	3.3739	4.9274	4.5948	1.0834	3.9642	5.3200	3.8430	6.8848	6.2384	2.1391	6.2389	6.5335	3.3825	7.4126
C11	2.5068	2.5971	3.7710	3.2324	1.3930	4.8208	3.5430	2.3900	4.3027	4.3027		6.0261	4.7558	2.7609	5.6186	5.3444	1.3840	6.3682	5.5391	2.4007	4.9274	3.2328	3.3739	3.9642	4.5948	1.0834	6.8848	5.3200	3.8430	6.2389	6.2384	2.1391	7.4126	6.5335	3.3825
C12	3.8262	4.4652	2.4141	4.3087	4.6694	1.3884	4.9021	4.5205	2.7609	4.7558	6.0261		5.7768	5.7768	2.3940	5.6545	7.0180	1.3848	6.1157	6.9166	2.1411	5.0259	3.6564	3.8443	4.7501	6.4564	1.0822	6.4599	6.0227	3.3774	6.2637	8.0395	2.1447	6.9935	7.8799
C13	3.8262	4.4652	4.6694	2.4141	4.3087	4.5205	1.3884	4.9021	6.0261	2.7609	4.7558	5.7768		5.7768	7.0180	2.3940	5.6545	6.9166	1.3848	6.1157	3.6564	2.1411	5.0259	6.4564	3.8443	4.7501	6.0227	1.0822	6.4599	8.0395	3.3774	6.2637	7.8799	2.1447	6.9935
C14	3.8262	4.4652	4.3087	4.6694	2.4141	4.9021	4.5205	1.3884	4.7558	6.0261	2.7609	5.7768	5.7768		5.6545	7.0180	2.3940	6.1157	6.9166	1.3848	5.0259	3.6564	2.1411	4.7501	6.4564	3.8443	6.4599	6.0227	1.0822	6.2637	8.0395	3.3774	6.9935	7.8799	2.1447
C15	3.7934	3.9513	2.4178	4.9126	4.4817	2.7684	5.8846	4.5118	1.3840	5.3444	5.6186	2.3940	7.0180	5.6545		6.5704	6.5704	1.3875	7.3216	6.5909	3.8501	5.9692	3.9466	2.1383	4.9625	5.9693	3.3774	7.8407	6.0153	1.0821	7.1143	7.4952	2.1468	8.3199	7.5263
C16	3.7934	3.9513	4.4817	2.4178	4.9126	4.5118	2.7684	5.8846	5.6186	1.3840	5.3444	5.6545	2.3940	7.0180	6.5704		6.5704	6.5909	1.3875	7.3216	3.9466	3.8501	5.9692	5.9693	2.1383	4.9625	6.0153	3.3774	7.8407	7.4952	1.0821	7.1143	7.5263	2.1468	8.3199
C17	3.7934	3.9513	4.9126	4.4817	2.4178	5.8846	4.5118	2.7684	5.3444	5.6186	1.3840	7.0180	5.6545	2.3940	6.5704	6.5704		7.3216	6.5909	1.3875	5.9692	3.9466	3.8501	4.9625	5.9693	2.1383	7.8407	6.0153	3.3774	7.1143	7.4952	1.0821	8.3199	7.5263	2.1468
C18	4.3159	4.7203	2.7976	5.1348	5.0820	2.4060	5.9228	4.9339	2.4007	5.5391	6.3682	1.3848	6.9166	6.1157	1.3875	6.5909	7.3216		7.2176	7.2176	3.3825	6.0145	4.1309	3.3803	5.3028	6.7836	2.1425	7.6613	6.3410	2.1456	7.1302	8.3153	1.0819	8.1404	8.1503
C19	4.3159	4.7203	5.0820	2.7976	5.1348	4.9339	2.4060	5.9228	6.3682	2.4007	5.5391	6.1157	1.3848	6.9166	7.3216	1.3875	6.5909	7.2176		7.2175	4.1309	3.3825	6.0145	6.7836	3.3803	5.3028	6.3410	2.1425	7.6613	8.3153	2.1456	7.1302	8.1503	1.0819	8.1404
C20	4.3159	4.7203	5.1348	5.0820	2.7976	5.9228	4.9339	2.4060	5.5391	6.3682	2.4007	6.9166	6.1157	1.3848	6.5909	7.3216	1.3875	7.2176	7.2175		6.0145	4.1309	3.3825	5.3028	6.7836	3.3803	7.6613	6.3410	2.1425	7.1302	8.3153	2.1456	8.1404	8.1503	1.0819
H21	2.7694	3.6712	2.1421	2.6053	3.6514	1.0819	2.8758	3.7307	3.3739	3.2328	4.9274	2.1411	3.6564	5.0259	3.8501	3.9466	5.9692	3.3825	4.1309	6.0145		3.1113	3.1113	4.2702	3.6702	5.3002	2.4578	4.3200	5.4528	4.9322	4.7542	6.9466	4.2759	5.0250	7.0148
H22	2.7694	3.6712	3.6514	2.1421	2.6053	3.7307	1.0819	2.8758	4.9274	3.3739	3.2328	5.0259	2.1411	3.6564	5.9692	3.8501	3.9466	6.0145	3.3825	4.1309	3.1113		3.1113	5.3002	4.2702	3.6702	5.4528	2.4578	4.3200	6.9466	4.9322	4.7542	7.0148	4.2759	5.0250
H23	2.7694	3.6712	2.6053	3.6514	2.1421	2.8758	3.7307	1.0819	3.2328	4.9274	3.3739	3.6564	5.0259	2.1411	3.9466	5.9692	3.8501	4.1309	6.0145	3.3825	3.1113	3.1113		3.6702	5.3002	4.2702	4.3200	5.4528	2.4578	4.7542	6.9466	4.9322	5.0250	7.0148	4.2759
H24	2.6817	2.3993	2.1426	4.0885	3.1895	3.3724	5.2091	3.6919	1.0834	4.5948	3.9642	3.8443	6.4564	4.7501	2.1383	5.9693	4.9625	3.3803	6.7836	5.3028	4.2702	5.3002	3.6702		4.1514	4.1514	4.9265	7.3379	5.4158	2.4580	6.5600	5.7457	4.2746	7.8456	6.2641
H25	2.6817	2.3993	3.1895	2.1426	4.0885	3.6919	3.3724	5.2091	3.9642	1.0834	4.5948	4.7501	3.8443	6.4564	4.9625	2.1383	5.9693	5.3028	3.3803	6.7836	3.6702	4.2702	5.3002	4.1514		4.1514	5.4158	4.9265	7.3379	5.7457	2.4580	6.5600	6.2641	4.2746	7.8456
H26	2.6817	2.3993	4.0885	3.1895	2.1426	5.2091	3.6919	3.3724	4.5948	3.9642	1.0834	6.4564	4.7501	3.8443	5.9693	4.9625	2.1383	6.7836	5.3028	3.3803	5.3002	3.6702	4.2702	4.1514	4.1514		7.3379	5.4158	4.9265	6.5600	5.7457	2.4580	7.8456	6.2641	4.2746
H27	4.6936	5.4058	3.3895	4.9352	5.5114	2.1405	5.3310	5.2596	3.8430	5.3200	6.8848	1.0822	6.0227	6.4599	3.3774	6.0153	7.8407	2.1425	6.3410	7.6613	2.4578	5.4528	4.3200	4.9265	5.4158	7.3379		6.5996	6.5996	4.2756	6.5877	8.8779	2.4727	7.1110	8.5927
H28	4.6936	5.4058	5.5114	3.3895	4.9352	5.2596	2.1405	5.3310	6.8848	3.8430	5.3200	6.4599	1.0822	6.0227	7.8407	3.3774	6.0153	7.6613	2.1425	6.3410	4.3200	2.4578	5.4528	7.3379	4.9265	5.4158	6.5996		6.5996	8.8779	4.2756	6.5877	8.5927	2.4727	7.1110
H29	4.6936	5.4058	4.9352	5.5114	3.3895	5.3310	5.2596	2.1405	5.3200	6.8848	3.8430	6.0227	6.4599	1.0822	6.0153	7.8407	3.3774	6.3410	7.6613	2.1425	5.4528	4.3200	2.4578	5.4158	7.3379	4.9265	6.5996	6.5996		6.5877	8.8779	4.2756	7.1110	8.5927	2.4727
H30	4.6458	4.6363	3.3942	5.8567	5.2256	3.8505	6.8807	5.2462	2.1391	6.2384	6.2389	3.3774	8.0395	6.2637	1.0821	7.4952	7.1143	2.1456	8.3153	7.1302	4.9322	6.9466	4.7542	2.4580	5.7457	6.5600	4.2756	8.8779	6.5877		7.9822	7.9822	2.4761	9.3187	8.0067
H31	4.6458	4.6363	5.2256	3.3942	5.8567	5.2462	3.8505	6.8807	6.2389	2.1391	6.2384	6.2637	3.3774	8.0395	7.1143	1.0821	7.4952	7.1302	2.1456	8.3153	4.7542	4.9322	6.9466	6.5600	2.4580	5.7457	6.5877	4.2756	8.8779	7.9822		7.9822	8.0067	2.4761	9.3187
H32	4.6458	4.6363	5.8567	5.2256	3.3942	6.8807	5.2462	3.8505	6.2384	6.2389	2.1391	8.0395	6.2637	3.3774	7.4952	7.1143	1.0821	8.3153	7.1302	2.1456	6.9466	4.7542	4.9322	5.7457	6.5600	2.4580	8.8779	6.5877	4.2756	7.9822	7.9822		9.3187	8.0067	2.4761
H33	5.3976	5.7782	3.8794	6.1865	6.1271	3.3875	6.9379	5.8846	3.3825	6.5335	7.4126	2.1447	7.8799	6.9935	2.1468	7.5263	8.3199	1.0819	8.1503	8.1404	4.2759	7.0148	5.0250	4.2746	6.2641	7.8456	2.4727	8.5927	7.1110	2.4761	8.0067	9.3187		9.0303	9.0303
H34	5.3976	5.7782	6.1271	3.8794	6.1865	5.8846	3.3875	6.9379	7.4126	3.3825	6.5335	6.9935	2.1447	7.8799	8.3199	2.1468	7.5263	8.1404	1.0819	8.1503	5.0250	4.2759	7.0148	7.8456	4.2746	6.2641	7.1110	2.4727	8.5927	9.3187	2.4761	8.0067	9.0303		9.0303
H35	5.3976	5.7782	6.1865	6.1271	3.8794	6.9379	5.8846	3.3875	6.5335	7.4126	3.3825	7.8799	6.9935	2.1447	7.5263	8.3199	2.1468	8.1503	8.1404	1.0819	7.0148	5.0250	4.2759	6.2641	7.8456	4.2746	8.5927	7.1110	2.4727	8.0067	9.3187	2.4761	9.0303	9.0303

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.845	C1	C3	C9	118.750
C1	C4	C7	122.845	C1	C4	C10	118.750
C1	C5	C8	122.845	C1	C5	C11	118.750
H2	C1	C3	105.777	H2	C1	C4	105.777
H2	C1	C5	105.777	C3	C1	C4	112.899
C3	C1	C5	112.899	C3	C6	C12	120.694
C3	C6	H21	119.650	C3	C9	C15	121.074
C3	C9	H24	119.281	C4	C1	C5	112.899
C4	C7	C13	120.694	C4	C7	H22	119.650
C4	C10	C16	121.074	C4	C10	H25	119.281
C5	C8	C14	120.694	C5	C8	H23	119.650
C5	C11	C17	121.074	C5	C11	H26	119.281
C6	C3	C9	118.396	C6	C12	C18	120.361
C6	C12	H27	119.576	C7	C4	C10	118.396
C7	C13	C19	120.361	C7	C13	H28	119.576
C8	C5	C11	118.396	C8	C14	C20	120.361
C8	C14	H29	119.576	C9	C15	C18	120.043
C9	C15	H30	119.822	C10	C16	C19	120.043
C10	C16	H31	119.822	C11	C17	C20	120.043
C11	C17	H32	119.822	C12	C5	H21	26.368
C12	C18	C15	119.432	C12	C18	H33	120.298
C13	C7	H22	119.653	C13	C19	C16	119.432
C13	C19	H34	120.298	C14	C8	H23	119.653
C14	C20	C17	119.432	C14	C20	H35	120.298
C15	C9	H24	119.645	C15	C18	H33	120.269
C16	C10	H25	119.645	C16	C19	H34	120.269
C17	C11	H26	119.645	C17	C20	H35	120.269
C18	C12	H27	120.063	C18	C15	H30	120.135
C19	C13	H28	120.063	C19	C16	H31	120.135
C20	C14	H29	120.063	C20	C17	H32	120.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	H	0.104
3	C	-0.018
4	C	-0.018
5	C	-0.018
6	C	-0.099
7	C	-0.099
8	C	-0.099
9	C	-0.107
10	C	-0.107
11	C	-0.107
12	C	-0.104
13	C	-0.104
14	C	-0.104
15	C	-0.097
16	C	-0.097
17	C	-0.097
18	C	-0.109
19	C	-0.109
20	C	-0.109
21	H	0.118
22	H	0.118
23	H	0.118
24	H	0.095
25	H	0.095
26	H	0.095
27	H	0.100
28	H	0.100
29	H	0.100
30	H	0.098
31	H	0.098
32	H	0.098
33	H	0.101
34	H	0.101
35	H	0.101

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	0.068	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.020	0.000	0.000
y	0.000	-106.020	0.000
z	0.000	0.000	-105.085

Traceless
	x	y	z
x	-0.467	0.000	0.000
y	0.000	-0.467	0.000
z	0.000	0.000	0.934

Polar
3z²-r²	1.868
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	32.915	0.001	0.000
y	0.001	32.916	0.000
z	0.000	0.000	25.264

<r²> (average value of r²) Å²

<r²>	1390.284
(<r²>)^1/2	37.287

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)