CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-732.699353
Energy at 298.15K
HF Energy	-732.699353
Nuclear repulsion energy	1275.614007

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3096	5.99
2	A	3133	3088	26.28
3	A	3124	3079	34.72
4	A	3114	3070	0.07
5	A	3105	3061	6.93
6	A	2951	2908	10.67
7	A	1622	1599	0.01
8	A	1597	1574	2.61
9	A	1497	1476	1.03
10	A	1450	1429	9.62
11	A	1361	1341	0.00
12	A	1309	1290	2.57
13	A	1181	1165	0.39
14	A	1162	1146	0.01
15	A	1158	1142	0.04
16	A	1087	1072	11.44
17	A	1035	1020	0.13
18	A	989	975	0.09
19	A	955	941	0.06
20	A	929	916	0.00
21	A	897	884	0.97
22	A	831	819	0.00
23	A	809	797	2.02
24	A	723	713	20.65
25	A	693	683	19.37
26	A	653	644	2.66
27	A	613	604	0.39
28	A	462	455	1.87
29	A	403	397	0.01
30	A	264	260	0.08
31	A	207	204	0.42
32	A	88	87	0.17
33	A	42	41	0.00
34	E	3141	3096	33.21
34	E	3141	3096	33.21
35	E	3132	3088	22.88
35	E	3132	3088	22.88
36	E	3124	3079	8.46
36	E	3124	3079	8.46
37	E	3114	3070	0.03
37	E	3114	3070	0.03
38	E	3105	3060	6.08
38	E	3105	3060	6.07
39	E	1616	1593	11.50
39	E	1616	1593	11.50
40	E	1601	1578	0.73
40	E	1601	1578	0.73
41	E	1497	1475	20.36
41	E	1497	1475	20.36
42	E	1456	1435	3.46
42	E	1456	1435	3.46
43	E	1372	1352	1.65
43	E	1372	1352	1.65
44	E	1326	1307	0.11
44	E	1326	1307	0.11
45	E	1250	1232	3.00
45	E	1250	1232	3.00
46	E	1189	1172	1.75
46	E	1189	1172	1.75
47	E	1178	1161	1.48
47	E	1178	1161	1.48
48	E	1159	1143	0.07
48	E	1159	1143	0.07
49	E	1083	1068	0.52
49	E	1083	1068	0.52
50	E	1037	1022	7.58
50	E	1037	1022	7.58
51	E	989	975	2.36
51	E	989	975	2.36
52	E	953	940	0.06
52	E	953	940	0.06
53	E	927	914	0.03
53	E	927	914	0.03
54	E	897	885	1.71
54	E	897	885	1.71
55	E	855	842	0.74
55	E	855	842	0.74
56	E	829	817	0.00
56	E	829	817	0.00
57	E	745	734	17.76
57	E	745	734	17.77
58	E	692	682	31.33
58	E	692	682	31.33
59	E	616	608	2.83
59	E	616	608	2.83
60	E	598	589	13.85
60	E	598	589	13.85
61	E	489	482	2.80
61	E	489	482	2.80
62	E	399	394	0.25
62	E	399	394	0.25
63	E	291	287	0.65
63	E	291	287	0.65
64	E	226	223	0.72
64	E	226	223	0.72
65	E	62	61	0.09
65	E	62	61	0.09
66	E	28	28	0.06
66	E	28	28	0.06

Unscaled Zero Point Vibrational Energy (zpe) 62265.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 61375.5 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 PBEPBE/6-31G*

A	B	C
0.01280	0.01280	0.00749

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.749
H2	0.000	0.000	1.857
C3	0.000	1.474	0.330
C4	1.277	-0.737	0.330
C5	-1.277	-0.737	0.330
C6	0.685	1.941	-0.806
C7	1.338	-1.564	-0.806
C8	-2.024	-0.377	-0.806
C9	-0.740	2.398	1.094
C10	2.447	-0.559	1.094
C11	-1.707	-1.840	1.094
C12	0.628	3.296	-1.170
C13	2.540	-2.192	-1.170
C14	-3.168	-1.104	-1.170
C15	-0.795	3.750	0.736
C16	3.646	-1.186	0.736
C17	-2.850	-2.564	0.736
C18	-0.111	4.205	-0.401
C19	3.697	-2.007	-0.401
C20	-3.586	-2.198	-0.401
H21	1.278	1.241	-1.404
H22	0.436	-1.727	-1.404
H23	-1.714	0.486	-1.404
H24	-1.281	2.047	1.981
H25	2.413	0.086	1.981
H26	-1.132	-2.133	1.981
H27	1.171	3.640	-2.057
H28	2.567	-2.834	-2.057
H29	-3.738	-0.806	-2.057
H30	-1.372	4.452	1.349
H31	4.542	-1.038	1.349
H32	-3.170	-3.414	1.349
H33	-0.149	5.262	-0.682
H34	4.632	-2.502	-0.682
H35	-4.483	-2.760	-0.682

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		1.1080	1.5326	1.5326	1.5326	2.5798	2.5798	2.5798	2.5333	2.5333	2.5333	3.8648	3.8648	3.8648	3.8337	3.8337	3.8337	4.3604	4.3604	4.3604	2.7940	2.7940	2.7940	2.7107	2.7107	2.7107	4.7426	4.7426	4.7426	4.6971	4.6971	4.6971	5.4554	5.4554	5.4554
H2	1.1080		2.1225	2.1225	2.1225	3.3659	3.3659	3.3659	2.6228	2.6228	2.6228	4.5184	4.5184	4.5184	3.9940	3.9940	3.9940	4.7738	4.7738	4.7738	3.7154	3.7154	3.7154	2.4179	2.4179	2.4179	5.4715	5.4715	5.4715	4.6863	4.6863	4.6863	5.8447	5.8447	5.8447
C3	1.5326	2.1225		2.5534	2.5534	1.4065	3.5088	2.9687	1.4090	3.2715	3.8052	2.4415	4.7053	4.3511	2.4451	4.5314	4.9594	2.8287	5.1298	5.1845	2.1664	3.6666	2.6301	2.1668	3.2365	4.1254	3.4289	5.5538	4.9867	3.4333	5.2891	5.9144	3.9237	6.1877	6.2490
C4	1.5326	2.1225	2.5534		2.5534	2.9687	1.4065	3.5088	3.8052	1.4090	3.2715	4.3511	2.4415	4.7053	4.9594	2.4451	4.5314	5.1846	2.8287	5.1298	2.6301	2.1664	3.6666	4.1254	2.1668	3.2365	4.9867	3.4289	5.5538	5.9144	3.4333	5.2891	6.2490	3.9237	6.1877
C5	1.5326	2.1225	2.5534	2.5534		3.5088	2.9687	1.4065	3.2715	3.8052	1.4090	4.7053	4.3511	2.4415	4.5314	4.9594	2.4451	5.1298	5.1845	2.8287	3.6666	2.6301	2.1664	3.2365	4.1254	2.1668	5.5538	4.9867	3.4289	5.2891	5.9144	3.4333	6.1877	6.2490	3.9237
C6	2.5798	3.3659	1.4065	2.9687	3.5088		3.5652	3.5652	2.4191	3.6006	4.8609	1.4036	4.5444	4.9244	2.8009	4.5743	5.9307	2.4334	4.9817	5.9615	1.0949	3.7249	2.8681	3.4126	3.7674	5.2599	2.1648	5.2824	5.3547	3.8962	5.3283	6.9412	3.4266	5.9439	6.9874
C7	2.5798	3.3659	3.5088	1.4065	2.9687	3.5652		3.5652	4.8609	2.4191	3.6006	4.9244	1.4036	4.5444	5.9307	2.8009	4.5743	5.9615	2.4334	4.9817	2.8681	1.0949	3.7249	5.2599	3.4126	3.7674	5.3547	2.1648	5.2824	6.9412	3.8962	5.3283	6.9874	3.4266	5.9440
C8	2.5798	3.3659	2.9687	3.5088	1.4065	3.5652	3.5652		3.6006	4.8609	2.4191	4.5444	4.9244	1.4036	4.5743	5.9307	2.8009	4.9817	5.9615	2.4334	3.7249	2.8681	1.0949	3.7674	5.2599	3.4126	5.2824	5.3547	2.1648	5.3283	6.9412	3.8962	5.9439	6.9874	3.4266
C9	2.5333	2.6228	1.4090	3.8052	3.2715	2.4191	4.8609	3.6006		4.3467	4.3467	2.7934	6.0786	4.8259	1.3999	5.6750	5.4042	2.4281	6.4279	5.6093	3.4134	4.9639	3.2931	1.0966	4.0086	4.6336	3.8887	6.9453	5.4026	2.1640	6.3057	6.3049	3.4218	7.4845	6.6165
C10	2.5333	2.6228	3.2715	1.4090	3.8052	3.6006	2.4191	4.8609	4.3467		4.3467	4.8259	2.7934	6.0786	5.4042	1.3999	5.6750	5.6093	2.4281	6.4279	3.2931	3.4134	4.9639	4.6336	1.0966	4.0086	5.4026	3.8887	6.9453	6.3049	2.1640	6.3057	6.6165	3.4218	7.4845
C11	2.5333	2.6228	3.8052	3.2715	1.4090	4.8609	3.6006	2.4191	4.3467	4.3467		6.0786	4.8259	2.7934	5.6750	5.4042	1.3999	6.4279	5.6093	2.4281	4.9639	3.2931	3.4134	4.0086	4.6336	1.0966	6.9453	5.4026	3.8887	6.3057	6.3049	2.1640	7.4845	6.6165	3.4218
C12	3.8648	4.5184	2.4415	4.3511	4.7053	1.4036	4.9244	4.5444	2.7934	4.8259	6.0786		5.8107	5.8107	2.4222	5.7294	7.0757	1.4012	6.1741	6.9663	2.1678	5.0318	3.6645	3.8900	4.8385	6.5186	1.0953	6.4895	6.0556	3.4176	6.3591	8.1108	2.1702	7.0623	7.9391
C13	3.8648	4.5184	4.7053	2.4415	4.3511	4.5444	1.4036	4.9244	6.0786	2.7934	4.8259	5.8107		5.8107	7.0757	2.4222	5.7294	6.9663	1.4012	6.1741	3.6645	2.1678	5.0318	6.5186	3.8900	4.8385	6.0556	1.0953	6.4895	8.1108	3.4176	6.3591	7.9391	2.1702	7.0623
C14	3.8648	4.5184	4.3511	4.7053	2.4415	4.9244	4.5444	1.4036	4.8259	6.0786	2.7934	5.8107	5.8107		5.7294	7.0757	2.4222	6.1741	6.9663	1.4012	5.0318	3.6645	2.1678	4.8385	6.5186	3.8900	6.4895	6.0556	1.0953	6.3591	8.1108	3.4176	7.0623	7.9391	2.1702
C15	3.8337	3.9940	2.4451	4.9594	4.5314	2.8009	5.9307	4.5743	1.3999	5.4042	5.6750	2.4222	7.0757	5.7294		6.6401	6.6401	1.4032	7.3901	6.6682	3.8957	6.0081	4.0095	2.1649	5.0266	6.0228	3.4175	7.9030	6.1010	1.0953	7.1962	7.5723	2.1717	8.3997	7.6156
C16	3.8337	3.9940	4.5314	2.4451	4.9594	4.5743	2.8009	5.9307	5.6750	1.3999	5.4042	5.7294	2.4222	7.0757	6.6401		6.6401	6.6682	1.4032	7.3901	4.0095	3.8957	6.0081	6.0228	2.1649	5.0266	6.1010	3.4175	7.9030	7.5723	1.0953	7.1962	7.6156	2.1717	8.3997
C17	3.8337	3.9940	4.9594	4.5314	2.4451	5.9307	4.5743	2.8009	5.4042	5.6750	1.3999	7.0757	5.7294	2.4222	6.6401	6.6401		7.3901	6.6682	1.4032	6.0081	4.0095	3.8957	5.0266	6.0228	2.1649	7.9030	6.1010	3.4175	7.1962	7.5723	1.0953	8.3997	7.6156	2.1717
C18	4.3604	4.7738	2.8287	5.1846	5.1298	2.4334	5.9615	4.9817	2.4281	5.6093	6.4279	1.4012	6.9663	6.1741	1.4032	6.6682	7.3901		7.2852	7.2852	3.4232	6.0407	4.1714	3.4206	5.3853	6.8470	2.1684	7.7104	6.4037	2.1710	7.2241	8.3943	1.0950	8.2186	8.2284
C19	4.3604	4.7738	5.1298	2.8287	5.1845	4.9817	2.4334	5.9615	6.4279	2.4281	5.6093	6.1741	1.4012	6.9663	7.3901	1.4032	6.6682	7.2852		7.2852	4.1714	3.4232	6.0407	6.8470	3.4206	5.3853	6.4037	2.1684	7.7104	8.3943	2.1710	7.2241	8.2284	1.0950	8.2186
C20	4.3604	4.7738	5.1845	5.1298	2.8287	5.9615	4.9817	2.4334	5.6093	6.4279	2.4281	6.9663	6.1741	1.4012	6.6682	7.3901	1.4032	7.2852	7.2852		6.0407	4.1714	3.4232	5.3853	6.8470	3.4206	7.7104	6.4037	2.1684	7.2241	8.3943	2.1710	8.2186	8.2284	1.0950
H21	2.7940	3.7154	2.1664	2.6301	3.6666	1.0949	2.8681	3.7249	3.4134	3.2931	4.9639	2.1678	3.6645	5.0318	3.8957	4.0095	6.0081	3.4232	4.1714	6.0407		3.0851	3.0851	4.3191	3.7517	5.3520	2.4889	4.3231	5.4565	4.9910	4.8393	7.0018	4.3278	5.0769	7.0508
H22	2.7940	3.7154	3.6666	2.1664	2.6301	3.7249	1.0949	2.8681	4.9639	3.4134	3.2931	5.0318	2.1678	3.6645	6.0081	3.8957	4.0095	6.0407	3.4232	4.1714	3.0851		3.0851	5.3520	4.3191	3.7517	5.4565	2.4889	4.3231	7.0018	4.9910	4.8393	7.0508	4.3278	5.0769
H23	2.7940	3.7154	2.6301	3.6666	2.1664	2.8681	3.7249	1.0949	3.2931	4.9639	3.4134	3.6645	5.0318	2.1678	4.0095	6.0081	3.8957	4.1714	6.0407	3.4232	3.0851	3.0851		3.7517	5.3520	4.3191	4.3231	5.4565	2.4889	4.8393	7.0018	4.9910	5.0769	7.0508	4.3278
H24	2.7107	2.4179	2.1668	4.1254	3.2365	3.4126	5.2599	3.7674	1.0966	4.6336	4.0086	3.8900	6.5186	4.8385	2.1649	6.0228	5.0266	3.4206	6.8470	5.3853	4.3191	5.3520	3.7517		4.1824	4.1824	4.9853	7.4115	5.5204	2.4887	6.6197	5.8125	4.3259	7.9213	6.3598
H25	2.7107	2.4179	3.2365	2.1668	4.1254	3.7674	3.4126	5.2599	4.0086	1.0966	4.6336	4.8385	3.8900	6.5186	5.0266	2.1649	6.0228	5.3853	3.4206	6.8470	3.7517	4.3191	5.3520	4.1824		4.1824	5.5204	4.9853	7.4115	5.8125	2.4887	6.6197	6.3598	4.3259	7.9213
H26	2.7107	2.4179	4.1254	3.2365	2.1668	5.2599	3.7674	3.4126	4.6336	4.0086	1.0966	6.5186	4.8385	3.8900	6.0228	5.0266	2.1649	6.8470	5.3853	3.4206	5.3520	3.7517	4.3191	4.1824	4.1824		7.4116	5.5204	4.9853	6.6197	5.8125	2.4887	7.9213	6.3598	4.3259
H27	4.7426	5.4715	3.4289	4.9867	5.5538	2.1648	5.3547	5.2824	3.8887	5.4026	6.9453	1.0953	6.0556	6.4895	3.4175	6.1010	7.9030	2.1684	6.4037	7.7104	2.4889	5.4565	4.3231	4.9853	5.5204	7.4116		6.6227	6.6227	4.3267	6.6967	8.9552	2.5026	7.1827	8.6494
H28	4.7426	5.4715	5.5538	3.4289	4.9867	5.2824	2.1648	5.3547	6.9453	3.8887	5.4026	6.4895	1.0953	6.0556	7.9030	3.4175	6.1010	7.7104	2.1684	6.4037	4.3231	2.4889	5.4565	7.4115	4.9853	5.5204	6.6227		6.6227	8.9552	4.3267	6.6967	8.6494	2.5026	7.1827
H29	4.7426	5.4715	4.9867	5.5538	3.4289	5.3547	5.2824	2.1648	5.4026	6.9453	3.8887	6.0556	6.4895	1.0953	6.1010	7.9030	3.4175	6.4037	7.7104	2.1684	5.4565	4.3231	2.4889	5.5204	7.4115	4.9853	6.6227	6.6227		6.6967	8.9552	4.3267	7.1827	8.6494	2.5026
H30	4.6971	4.6863	3.4333	5.9144	5.2891	3.8962	6.9412	5.3283	2.1640	6.3049	6.3057	3.4176	8.1108	6.3591	1.0953	7.5723	7.1962	2.1710	8.3943	7.2241	4.9910	7.0018	4.8393	2.4887	5.8125	6.6197	4.3267	8.9552	6.6967		8.0690	8.0690	2.5051	9.4088	8.1131
H31	4.6971	4.6863	5.2891	3.4333	5.9144	5.3283	3.8962	6.9412	6.3057	2.1640	6.3049	6.3591	3.4176	8.1108	7.1962	1.0953	7.5723	7.2241	2.1710	8.3943	4.8393	4.9910	7.0018	6.6197	2.4887	5.8125	6.6967	4.3267	8.9552	8.0690		8.0690	8.1131	2.5051	9.4088
H32	4.6971	4.6863	5.9144	5.2891	3.4333	6.9412	5.3283	3.8962	6.3049	6.3057	2.1640	8.1108	6.3591	3.4176	7.5723	7.1962	1.0953	8.3943	7.2241	2.1710	7.0018	4.8393	4.9910	5.8125	6.6197	2.4887	8.9552	6.6967	4.3267	8.0690	8.0690		9.4088	8.1131	2.5051
H33	5.4554	5.8447	3.9237	6.2490	6.1877	3.4266	6.9874	5.9439	3.4218	6.6165	7.4845	2.1702	7.9391	7.0623	2.1717	7.6156	8.3997	1.0950	8.2284	8.2186	4.3278	7.0508	5.0769	4.3259	6.3598	7.9213	2.5026	8.6494	7.1827	2.5051	8.1131	9.4088		9.1180	9.1180
H34	5.4554	5.8447	6.1877	3.9237	6.2490	5.9439	3.4266	6.9874	7.4845	3.4218	6.6165	7.0623	2.1702	7.9391	8.3997	2.1717	7.6156	8.2186	1.0950	8.2284	5.0769	4.3278	7.0508	7.9213	4.3259	6.3598	7.1827	2.5026	8.6494	9.4088	2.5051	8.1131	9.1180		9.1180
H35	5.4554	5.8447	6.2490	6.1877	3.9237	6.9874	5.9440	3.4266	6.6165	7.4845	3.4218	7.9391	7.0623	2.1702	7.6156	8.3997	2.1717	8.2284	8.2186	1.0950	7.0508	5.0769	4.3278	6.3598	7.9213	4.3259	8.6494	7.1827	2.5026	8.1131	9.4088	2.5051	9.1180	9.1180

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.691	C1	C3	C9	118.839
C1	C4	C7	122.691	C1	C4	C10	118.839
C1	C5	C8	122.691	C1	C5	C11	118.839
H2	C1	C3	105.867	H2	C1	C4	105.867
H2	C1	C5	105.867	C3	C1	C4	112.822
C3	C1	C5	112.822	C3	C6	C12	120.647
C3	C6	H21	119.489	C3	C9	C15	121.027
C3	C9	H24	119.194	C4	C1	C5	112.822
C4	C7	C13	120.647	C4	C7	H22	119.489
C4	C10	C16	121.027	C4	C10	H25	119.194
C5	C8	C14	120.647	C5	C8	H23	119.489
C5	C11	C17	121.027	C5	C11	H26	119.194
C6	C3	C9	118.454	C6	C12	C18	120.358
C6	C12	H27	119.548	C7	C4	C10	118.454
C7	C13	C19	120.358	C7	C13	H28	119.548
C8	C5	C11	118.454	C8	C14	C20	120.358
C8	C14	H29	119.548	C9	C15	C18	120.044
C9	C15	H30	119.796	C10	C16	C19	120.044
C10	C16	H31	119.796	C11	C17	C20	120.044
C11	C17	H32	119.796	C12	C5	H21	26.482
C12	C18	C15	119.469	C12	C18	H33	120.284
C13	C7	H22	119.860	C13	C19	C16	119.469
C13	C19	H34	120.284	C14	C8	H23	119.860
C14	C20	C17	119.469	C14	C20	H35	120.284
C15	C9	H24	119.779	C15	C18	H33	120.247
C16	C10	H25	119.779	C16	C19	H34	120.247
C17	C11	H26	119.779	C17	C20	H35	120.247
C18	C12	H27	120.093	C18	C15	H30	120.160
C19	C13	H28	120.093	C19	C16	H31	120.160
C20	C14	H29	120.093	C20	C17	H32	120.160

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.393
2	H	0.159
3	C	0.163
4	C	0.163
5	C	0.163
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	C	-0.173
10	C	-0.173
11	C	-0.173
12	C	-0.144
13	C	-0.144
14	C	-0.144
15	C	-0.141
16	C	-0.141
17	C	-0.141
18	C	-0.136
19	C	-0.136
20	C	-0.136
21	H	0.149
22	H	0.149
23	H	0.149
24	H	0.135
25	H	0.135
26	H	0.135
27	H	0.138
28	H	0.138
29	H	0.138
30	H	0.137
31	H	0.137
32	H	0.137
33	H	0.136
34	H	0.136
35	H	0.136

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	0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.617	0.000	0.000
y	0.000	-104.617	0.000
z	0.000	0.000	-103.664

Traceless
	x	y	z
x	-0.477	0.000	0.000
y	0.000	-0.477	0.000
z	0.000	0.000	0.953

Polar
3z²-r²	1.906
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	30.850	0.000	0.000
y	0.000	30.851	0.000
z	0.000	0.000	23.493

<r²> (average value of r²) Å²

<r²>	1415.147
(<r²>)^1/2	37.618

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

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

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)