CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-733.686189
Energy at 298.15K
HF Energy	-733.686189
Nuclear repulsion energy	1279.506744

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3082	10.80
2	A	3201	3075	9.80
3	A	3190	3065	48.72
4	A	3180	3055	0.02
5	A	3171	3046	6.11
6	A	3030	2911	11.12
7	A	1663	1598	0.00
8	A	1637	1573	3.20
9	A	1538	1478	1.16
10	A	1489	1431	10.42
11	A	1363	1310	1.39
12	A	1336	1284	1.18
13	A	1211	1164	0.28
14	A	1187	1141	0.02
15	A	1186	1140	0.06
16	A	1113	1069	9.91
17	A	1057	1015	0.08
18	A	1017	977	0.07
19	A	999	960	0.05
20	A	977	938	0.00
21	A	936	900	0.82
22	A	865	831	0.00
23	A	834	801	2.06
24	A	748	719	21.83
25	A	718	689	13.84
26	A	675	648	1.87
27	A	633	608	0.34
28	A	481	462	1.60
29	A	419	403	0.01
30	A	270	259	0.07
31	A	213	204	0.35
32	A	89	86	0.14
33	A	42	40	0.00
34	E	3207	3082	15.88
34	E	3207	3082	15.89
35	E	3200	3075	37.13
35	E	3200	3075	37.11
36	E	3189	3064	10.62
36	E	3189	3064	10.62
37	E	3179	3055	0.30
37	E	3179	3055	0.30
38	E	3170	3046	5.94
38	E	3170	3046	5.94
39	E	1657	1592	11.63
39	E	1657	1592	11.63
40	E	1641	1576	0.64
40	E	1641	1576	0.64
41	E	1538	1477	20.95
41	E	1538	1477	20.95
42	E	1495	1436	4.02
42	E	1495	1436	4.02
43	E	1372	1318	0.67
43	E	1372	1318	0.67
44	E	1363	1309	1.97
44	E	1363	1309	1.97
45	E	1283	1233	3.17
45	E	1283	1233	3.18
46	E	1213	1166	1.65
46	E	1213	1166	1.65
47	E	1208	1160	0.67
47	E	1208	1160	0.67
48	E	1187	1141	0.04
48	E	1187	1141	0.04
49	E	1108	1065	0.35
49	E	1108	1065	0.35
50	E	1059	1017	6.60
50	E	1059	1017	6.60
51	E	1017	977	1.89
51	E	1017	977	1.89
52	E	998	959	0.07
52	E	998	959	0.07
53	E	975	937	0.03
53	E	975	937	0.03
54	E	936	899	1.55
54	E	936	899	1.54
55	E	877	843	0.91
55	E	877	843	0.91
56	E	862	828	0.00
56	E	862	828	0.00
57	E	772	741	18.25
57	E	772	741	18.25
58	E	717	689	29.07
58	E	717	689	29.07
59	E	636	611	2.67
59	E	636	611	2.67
60	E	618	594	13.30
60	E	618	594	13.30
61	E	506	486	2.30
61	E	506	486	2.30
62	E	416	400	0.21
62	E	416	400	0.21
63	E	298	286	0.54
63	E	298	286	0.54
64	E	235	225	0.64
64	E	235	225	0.64
65	E	63	61	0.07
65	E	63	61	0.07
66	E	27	26	0.06
66	E	27	26	0.06

Unscaled Zero Point Vibrational Energy (zpe) 63859.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 61355.9 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**

A	B	C
0.01284	0.01284	0.00753

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.738
H2	0.000	0.000	1.836
C3	0.000	1.475	0.322
C4	1.277	-0.737	0.322
C5	-1.277	-0.737	0.322
C6	0.668	1.939	-0.817
C7	1.346	-1.548	-0.817
C8	-2.013	-0.391	-0.817
C9	-0.715	2.398	1.098
C10	2.435	-0.580	1.098
C11	-1.720	-1.818	1.098
C12	0.617	3.289	-1.173
C13	2.540	-2.179	-1.173
C14	-3.157	-1.110	-1.173
C15	-0.764	3.746	0.748
C16	3.627	-1.211	0.748
C17	-2.862	-2.535	0.748
C18	-0.098	4.198	-0.393
C19	3.684	-2.014	-0.393
C20	-3.586	-2.183	-0.393
H21	1.240	1.245	-1.424
H22	0.458	-1.697	-1.424
H23	-1.698	0.452	-1.424
H24	-1.240	2.054	1.986
H25	2.399	0.047	1.986
H26	-1.158	-2.101	1.986
H27	1.144	3.630	-2.060
H28	2.571	-2.805	-2.060
H29	-3.715	-0.824	-2.060
H30	-1.320	4.445	1.367
H31	4.509	-1.079	1.367
H32	-3.189	-3.366	1.367
H33	-0.132	5.248	-0.668
H34	4.611	-2.510	-0.668
H35	-4.479	-2.738	-0.668

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		1.0975	1.5321	1.5321	1.5321	2.5739	2.5739	2.5739	2.5285	2.5285	2.5285	3.8540	3.8540	3.8540	3.8235	3.8235	3.8235	4.3484	4.3484	4.3484	2.7859	2.7859	2.7859	2.7042	2.7042	2.7042	4.7238	4.7238	4.7238	4.6793	4.6793	4.6792	5.4344	5.4344	5.4344
H2	1.0975		2.1130	2.1130	2.1130	3.3531	3.3531	3.3531	2.6091	2.6091	2.6091	4.5003	4.5003	4.5003	3.9752	3.9752	3.9752	4.7535	4.7535	4.7535	3.7028	3.7028	3.7028	2.4038	2.4038	2.4038	5.4462	5.4462	5.4462	4.6604	4.6604	4.6604	5.8158	5.8158	5.8158
C3	1.5321	2.1130		2.5540	2.5540	1.3999	3.4991	2.9720	1.4025	3.2789	3.7951	2.4311	4.6944	4.3457	2.4344	4.5328	4.9448	2.8171	5.1240	5.1724	2.1539	3.6489	2.6416	2.1543	3.2494	4.1102	3.4102	5.5324	4.9764	3.4143	5.2866	5.8900	3.9032	6.1736	6.2278
C4	1.5321	2.1130	2.5540		2.5540	2.9720	1.3999	3.4991	3.7951	1.4025	3.2789	4.3457	2.4311	4.6944	4.9448	2.4344	4.5328	5.1724	2.8171	5.1240	2.6416	2.1539	3.6489	4.1102	2.1543	3.2494	4.9764	3.4102	5.5324	5.8900	3.4143	5.2866	6.2278	3.9032	6.1736
C5	1.5321	2.1130	2.5540	2.5540		3.4991	2.9720	1.3999	3.2789	3.7951	1.4025	4.6944	4.3457	2.4311	4.5328	4.9448	2.4344	5.1240	5.1724	2.8171	3.6489	2.6416	2.1539	3.2494	4.1102	2.1543	5.5324	4.9764	3.4102	5.2866	5.8900	3.4143	6.1736	6.2278	3.9032
C6	2.5739	3.3531	1.3999	2.9720	3.4991		3.5523	3.5523	2.4065	3.6246	4.8464	1.3972	4.5379	4.9046	2.7867	4.5966	5.9101	2.4219	4.9908	5.9390	1.0853	3.6921	2.8597	3.3926	3.7990	5.2453	2.1517	5.2613	5.3285	3.8731	5.3516	6.9130	3.4071	5.9467	6.9560
C7	2.5739	3.3531	3.4991	1.3999	2.9720	3.5523		3.5523	4.8464	2.4065	3.6246	4.9046	1.3972	4.5379	5.9101	2.7867	4.5966	5.9390	2.4219	4.9908	2.8597	1.0853	3.6921	5.2453	3.3926	3.7990	5.3285	2.1517	5.2613	6.9130	3.8731	5.3516	6.9560	3.4071	5.9467
C8	2.5739	3.3531	2.9720	3.4991	1.3999	3.5523	3.5523		3.6246	4.8464	2.4065	4.5379	4.9046	1.3972	4.5966	5.9101	2.7867	4.9908	5.9390	2.4219	3.6921	2.8597	1.0853	3.7990	5.2453	3.3926	5.2613	5.3285	2.1517	5.3516	6.9130	3.8731	5.9467	6.9560	3.4071
C9	2.5285	2.6091	1.4025	3.7951	3.2789	2.4065	4.8464	3.6246		4.3349	4.3349	2.7799	6.0587	4.8410	1.3935	5.6569	5.3921	2.4171	6.4068	5.6091	3.3933	4.9503	3.3342	1.0874	4.0012	4.6074	3.8663	6.9179	5.4190	2.1509	6.2816	6.2786	3.4027	7.4547	6.6082
C10	2.5285	2.6091	3.2789	1.4025	3.7951	3.6246	2.4065	4.8464	4.3349		4.3349	4.8410	2.7799	6.0587	5.3921	1.3935	5.6569	5.6091	2.4171	6.4068	3.3342	3.3933	4.9503	4.6074	1.0874	4.0012	5.4190	3.8663	6.9179	6.2786	2.1509	6.2816	6.6082	3.4027	7.4547
C11	2.5285	2.6091	3.7951	3.2789	1.4025	4.8464	3.6246	2.4065	4.3349	4.3349		6.0587	4.8410	2.7799	5.6569	5.3921	1.3935	6.4068	5.6091	2.4171	4.9503	3.3342	3.3933	4.0012	4.6074	1.0874	6.9179	5.4190	3.8663	6.2816	6.2786	2.1509	7.4547	6.6082	3.4027
C12	3.8540	4.5003	2.4311	4.3457	4.6944	1.3972	4.9046	4.5379	2.7799	4.8410	6.0587		5.7966	5.7966	2.4101	5.7447	7.0512	1.3943	6.1759	6.9445	2.1519	4.9948	3.6708	3.8673	4.8646	6.4951	1.0864	6.4615	6.0396	3.3973	6.3785	8.0766	2.1569	7.0594	7.9089
C13	3.8540	4.5003	4.6944	2.4311	4.3457	4.5379	1.3972	4.9046	6.0587	2.7799	4.8410	5.7966		5.7966	7.0512	2.4101	5.7447	6.9445	1.3943	6.1759	3.6708	2.1519	4.9948	6.4951	3.8673	4.8646	6.0396	1.0864	6.4615	8.0766	3.3973	6.3785	7.9089	2.1569	7.0594
C14	3.8540	4.5003	4.3457	4.6944	2.4311	4.9046	4.5379	1.3972	4.8410	6.0587	2.7799	5.7966	5.7966		5.7447	7.0512	2.4101	6.1759	6.9445	1.3943	4.9948	3.6708	2.1519	4.8646	6.4951	3.8673	6.4615	6.0396	1.0864	6.3785	8.0766	3.3973	7.0594	7.9089	2.1569
C15	3.8235	3.9752	2.4344	4.9448	4.5328	2.7867	5.9101	4.5966	1.3935	5.3921	5.6569	2.4101	7.0512	5.7447		6.6225	6.6225	1.3966	7.3671	6.6652	3.8720	5.9863	4.0547	2.1503	5.0220	5.9897	3.3973	7.8702	6.1224	1.0864	7.1751	7.5395	2.1585	8.3687	7.6056
C16	3.8235	3.9752	4.5328	2.4344	4.9448	4.5966	2.7867	5.9101	5.6569	1.3935	5.3921	5.7447	2.4101	7.0512	6.6225		6.6225	6.6652	1.3966	7.3671	4.0547	3.8720	5.9863	5.9897	2.1503	5.0220	6.1224	3.3973	7.8702	7.5395	1.0864	7.1751	7.6056	2.1585	8.3687
C17	3.8235	3.9752	4.9448	4.5328	2.4344	5.9101	4.5966	2.7867	5.3921	5.6569	1.3935	7.0512	5.7447	2.4101	6.6225	6.6225		7.3671	6.6652	1.3966	5.9863	4.0547	3.8720	5.0220	5.9897	2.1503	7.8702	6.1224	3.3973	7.1751	7.5395	1.0864	8.3687	7.6056	2.1585
C18	4.3484	4.7535	2.8171	5.1724	5.1240	2.4219	5.9390	4.9908	2.4171	5.6091	6.4068	1.3943	6.9445	6.1759	1.3966	6.6652	7.3671		7.2723	7.2723	3.4015	6.0093	4.2018	3.4002	5.3959	6.8158	2.1548	7.6775	6.4098	2.1575	7.2225	8.3583	1.0861	8.1995	8.2080
C19	4.3484	4.7535	5.1240	2.8171	5.1724	4.9908	2.4219	5.9390	6.4068	2.4171	5.6091	6.1759	1.3943	6.9445	7.3671	1.3966	6.6652	7.2723		7.2723	4.2018	3.4015	6.0093	6.8158	3.4002	5.3959	6.4098	2.1548	7.6775	8.3583	2.1575	7.2225	8.2080	1.0861	8.1995
C20	4.3484	4.7535	5.1724	5.1240	2.8171	5.9390	4.9908	2.4219	5.6091	6.4068	2.4171	6.9445	6.1759	1.3943	6.6652	7.3671	1.3966	7.2723	7.2723		6.0093	4.2018	3.4015	5.3959	6.8158	3.4002	7.6775	6.4098	2.1548	7.2225	8.3583	2.1575	8.1995	8.2080	1.0861
H21	2.7859	3.7028	2.1539	2.6416	3.6489	1.0853	2.8597	3.6921	3.3933	3.3342	4.9503	2.1519	3.6708	4.9948	3.8720	4.0547	5.9863	3.4015	4.2018	6.0093		3.0439	3.0439	4.2933	3.7947	5.3454	2.4702	4.3106	5.4079	4.9583	4.8862	6.9762	4.2985	5.1018	7.0104
H22	2.7859	3.7028	3.6489	2.1539	2.6416	3.6921	1.0853	2.8597	4.9503	3.3933	3.3342	4.9948	2.1519	3.6708	5.9863	3.8720	4.0547	6.0093	3.4015	4.2018	3.0439		3.0439	5.3454	4.2933	3.7947	5.4079	2.4702	4.3106	6.9762	4.9583	4.8862	7.0104	4.2985	5.1018
H23	2.7859	3.7028	2.6416	3.6489	2.1539	2.8597	3.6921	1.0853	3.3342	4.9503	3.3933	3.6708	4.9948	2.1519	4.0547	5.9863	3.8720	4.2018	6.0093	3.4015	3.0439	3.0439		3.7947	5.3454	4.2933	4.3106	5.4079	2.4702	4.8862	6.9762	4.9583	5.1018	7.0104	4.2985
H24	2.7042	2.4038	2.1543	4.1102	3.2494	3.3926	5.2453	3.7990	1.0874	4.6074	4.0012	3.8673	6.4951	4.8646	2.1503	5.9897	5.0220	3.4002	6.8158	5.3959	4.2933	5.3454	3.7947		4.1553	4.1553	4.9537	7.3832	5.5480	2.4713	6.5769	5.7924	4.2980	7.8803	6.3631
H25	2.7042	2.4038	3.2494	2.1543	4.1102	3.7990	3.3926	5.2453	4.0012	1.0874	4.6074	4.8646	3.8673	6.4951	5.0220	2.1503	5.9897	5.3959	3.4002	6.8158	3.7947	4.2933	5.3454	4.1553		4.1553	5.5480	4.9537	7.3832	5.7924	2.4713	6.5769	6.3631	4.2980	7.8803
H26	2.7042	2.4038	4.1102	3.2494	2.1543	5.2453	3.7990	3.3926	4.6074	4.0012	1.0874	6.4951	4.8646	3.8673	5.9897	5.0220	2.1503	6.8158	5.3959	3.4002	5.3454	3.7947	4.2933	4.1553	4.1553		7.3832	5.5480	4.9537	6.5769	5.7924	2.4713	7.8803	6.3631	4.2980
H27	4.7238	5.4462	3.4102	4.9764	5.5324	2.1517	5.3285	5.2613	3.8663	5.4190	6.9179	1.0864	6.0396	6.4615	3.3973	6.1224	7.8702	2.1548	6.4098	7.6775	2.4702	5.4079	4.3106	4.9537	5.5480	7.3832		6.5915	6.5915	4.2992	6.7265	8.9140	2.4869	7.1870	8.6082
H28	4.7238	5.4462	5.5324	3.4102	4.9764	5.2613	2.1517	5.3285	6.9179	3.8663	5.4190	6.4615	1.0864	6.0396	7.8702	3.3973	6.1224	7.6775	2.1548	6.4098	4.3106	2.4702	5.4079	7.3832	4.9537	5.5480	6.5915		6.5915	8.9140	4.2992	6.7265	8.6081	2.4869	7.1870
H29	4.7238	5.4462	4.9764	5.5324	3.4102	5.3285	5.2613	2.1517	5.4190	6.9179	3.8663	6.0396	6.4615	1.0864	6.1224	7.8702	3.3973	6.4098	7.6775	2.1548	5.4079	4.3106	2.4702	5.5480	7.3832	4.9537	6.5915	6.5915		6.7265	8.9140	4.2992	7.1870	8.6081	2.4869
H30	4.6793	4.6604	3.4143	5.8900	5.2866	3.8731	6.9130	5.3516	2.1509	6.2786	6.2816	3.3973	8.0766	6.3785	1.0864	7.5395	7.1751	2.1575	8.3583	7.2225	4.9583	6.9762	4.8862	2.4713	5.7924	6.5769	4.2992	8.9140	6.7265		8.0311	8.0311	2.4896	9.3640	8.1061
H31	4.6793	4.6604	5.2866	3.4143	5.8900	5.3516	3.8731	6.9130	6.2816	2.1509	6.2786	6.3785	3.3973	8.0766	7.1751	1.0864	7.5395	7.2225	2.1575	8.3583	4.8862	4.9583	6.9762	6.5769	2.4713	5.7924	6.7265	4.2992	8.9140	8.0311		8.0311	8.1061	2.4896	9.3640
H32	4.6792	4.6604	5.8900	5.2866	3.4143	6.9130	5.3516	3.8731	6.2786	6.2816	2.1509	8.0766	6.3785	3.3973	7.5395	7.1751	1.0864	8.3583	7.2225	2.1575	6.9762	4.8862	4.9583	5.7924	6.5769	2.4713	8.9140	6.7265	4.2992	8.0311	8.0311		9.3640	8.1061	2.4896
H33	5.4344	5.8158	3.9032	6.2278	6.1736	3.4071	6.9560	5.9467	3.4027	6.6082	7.4547	2.1569	7.9089	7.0594	2.1585	7.6056	8.3687	1.0861	8.2080	8.1995	4.2985	7.0104	5.1018	4.2980	6.3631	7.8803	2.4869	8.6081	7.1870	2.4896	8.1061	9.3640		9.0924	9.0924
H34	5.4344	5.8158	6.1736	3.9032	6.2278	5.9467	3.4071	6.9560	7.4547	3.4027	6.6082	7.0594	2.1569	7.9089	8.3687	2.1585	7.6056	8.1995	1.0861	8.2080	5.1018	4.2985	7.0104	7.8803	4.2980	6.3631	7.1870	2.4869	8.6081	9.3640	2.4896	8.1061	9.0924		9.0924
H35	5.4344	5.8158	6.2278	6.1736	3.9032	6.9560	5.9467	3.4071	6.6082	7.4547	3.4027	7.9089	7.0594	2.1569	7.6056	8.3687	2.1585	8.2080	8.1995	1.0861	7.0104	5.1018	4.2985	6.3631	7.8803	4.2980	8.6082	7.1870	2.4869	8.1061	9.3640	2.4896	9.0924	9.0924

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.708	C1	C3	C9	118.933
C1	C4	C7	122.708	C1	C4	C10	118.933
C1	C5	C8	122.708	C1	C5	C11	118.933
H2	C1	C3	105.750	H2	C1	C4	105.750
H2	C1	C5	105.750	C3	C1	C4	112.922
C3	C1	C5	112.922	C3	C6	C12	120.723
C3	C6	H21	119.613	C3	C9	C15	121.071
C3	C9	H24	119.277	C4	C1	C5	112.922
C4	C7	C13	120.723	C4	C7	H22	119.613
C4	C10	C16	121.071	C4	C10	H25	119.277
C5	C8	C14	120.723	C5	C8	H23	119.613
C5	C11	C17	121.071	C5	C11	H26	119.277
C6	C3	C9	118.351	C6	C12	C18	120.359
C6	C12	H27	119.558	C7	C4	C10	118.351
C7	C13	C19	120.359	C7	C13	H28	119.558
C8	C5	C11	118.351	C8	C14	C20	120.359
C8	C14	H29	119.558	C9	C15	C18	120.065
C9	C15	H30	119.790	C10	C16	C19	120.065
C10	C16	H31	119.790	C11	C17	C20	120.065
C11	C17	H32	119.790	C12	C5	H21	26.268
C12	C18	C15	119.431	C12	C18	H33	120.303
C13	C7	H22	119.660	C13	C19	C16	119.431
C13	C19	H34	120.303	C14	C8	H23	119.660
C14	C20	C17	119.431	C14	C20	H35	120.303
C15	C9	H24	119.652	C15	C18	H33	120.265
C16	C10	H25	119.652	C16	C19	H34	120.265
C17	C11	H26	119.652	C17	C20	H35	120.265
C18	C12	H27	120.082	C18	C15	H30	120.144
C19	C13	H28	120.082	C19	C16	H31	120.144
C20	C14	H29	120.082	C20	C17	H32	120.144

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.255
2	H	0.099
3	C	0.117
4	C	0.117
5	C	0.117
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	C	-0.111
10	C	-0.111
11	C	-0.111
12	C	-0.090
13	C	-0.090
14	C	-0.090
15	C	-0.087
16	C	-0.087
17	C	-0.087
18	C	-0.085
19	C	-0.085
20	C	-0.085
21	H	0.094
22	H	0.094
23	H	0.094
24	H	0.082
25	H	0.082
26	H	0.082
27	H	0.085
28	H	0.085
29	H	0.085
30	H	0.085
31	H	0.085
32	H	0.085
33	H	0.083
34	H	0.083
35	H	0.083

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	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.349	0.000	0.000
y	0.000	-105.349	0.000
z	0.000	0.000	-103.908

Traceless
	x	y	z
x	-0.721	0.000	0.000
y	0.000	-0.721	0.000
z	0.000	0.000	1.442

Polar
3z²-r²	2.883
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	29.800	-0.000	0.000
y	-0.000	29.799	0.000
z	0.000	0.000	23.387

<r²> (average value of r²) Å²

<r²>	1409.767
(<r²>)^1/2	37.547

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)