CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-732.829574
Energy at 298.15K
HF Energy	-732.024114
Nuclear repulsion energy	1282.319710

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3072	8.98
2	A	3230	3066	12.99
3	A	3219	3056	43.65
4	A	3210	3046	0.01
5	A	3199	3037	7.41
6	A	3049	2894	11.29
7	A	1673	1588	0.02
8	A	1648	1565	3.16
9	A	1552	1473	1.87
10	A	1502	1426	12.34
11	A	1384	1314	0.71
12	A	1359	1289	2.10
13	A	1227	1165	0.31
14	A	1204	1143	0.06
15	A	1200	1139	0.04
16	A	1123	1066	9.22
17	A	1064	1009	0.05
18	A	1023	971	0.09
19	A	960	912	0.01
20	A	951	902	0.00
21	A	920	873	0.80
22	A	860	816	0.00
23	A	836	794	1.68
24	A	745	707	33.48
25	A	699	663	10.94
26	A	663	629	0.19
27	A	633	601	0.41
28	A	476	452	1.84
29	A	415	394	0.01
30	A	272	258	0.08
31	A	213	203	0.38
32	A	88	83	0.18
33	A	43	41	0.00
34	E	3236	3072	21.40
34	E	3236	3072	21.45
35	E	3230	3066	32.20
35	E	3230	3066	32.19
36	E	3219	3056	9.41
36	E	3219	3056	9.40
37	E	3209	3046	0.05
37	E	3209	3046	0.05
38	E	3199	3037	6.13
38	E	3199	3037	6.13
39	E	1668	1583	10.50
39	E	1668	1583	10.50
40	E	1652	1568	0.64
40	E	1652	1568	0.63
41	E	1552	1473	21.39
41	E	1552	1473	21.94
42	E	1508	1432	4.93
42	E	1508	1432	4.93
43	E	1394	1323	1.93
43	E	1394	1323	1.92
44	E	1383	1313	0.43
44	E	1383	1313	0.43
45	E	1302	1236	3.82
45	E	1302	1236	3.81
46	E	1231	1168	0.96
46	E	1231	1168	0.97
47	E	1224	1162	1.27
47	E	1224	1162	1.27
48	E	1204	1143	0.03
48	E	1204	1143	0.03
49	E	1118	1061	0.30
49	E	1118	1061	0.30
50	E	1066	1012	6.17
50	E	1066	1012	6.17
51	E	1022	970	1.82
51	E	1022	970	1.82
52	E	959	910	0.06
52	E	959	910	0.06
53	E	949	901	0.02
53	E	949	901	0.02
54	E	920	873	1.77
54	E	920	873	1.77
55	E	880	836	0.89
55	E	880	836	0.89
56	E	857	814	0.00
56	E	857	814	0.00
57	E	761	722	33.73
57	E	761	722	33.73
58	E	693	658	25.01
58	E	693	658	25.01
59	E	637	605	1.56
59	E	637	605	1.56
60	E	614	583	11.23
60	E	614	583	11.23
61	E	503	477	2.74
61	E	503	477	2.74
62	E	412	391	0.19
62	E	412	391	0.19
63	E	299	284	0.53
63	E	299	284	0.53
64	E	235	223	0.64
64	E	235	223	0.64
65	E	63	60	0.09
65	E	63	60	0.09
66	E	27	25	0.05
66	E	27	25	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64160.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 60901.2 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 B2PLYP/6-31G*

A	B	C
0.01292	0.01292	0.00759

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
H2	0.000	0.000	1.858
C3	0.000	1.467	0.336
C4	1.270	-0.733	0.336
C5	-1.270	-0.733	0.336
C6	0.672	1.921	-0.805
C7	1.328	-1.542	-0.805
C8	-2.000	-0.379	-0.805
C9	-0.726	2.393	1.099
C10	2.435	-0.568	1.099
C11	-1.709	-1.825	1.099
C12	0.616	3.268	-1.175
C13	2.522	-2.167	-1.175
C14	-3.138	-1.101	-1.175
C15	-0.781	3.737	0.734
C16	3.627	-1.192	0.734
C17	-2.846	-2.545	0.734
C18	-0.109	4.180	-0.408
C19	3.674	-1.995	-0.408
C20	-3.565	-2.184	-0.408
H21	1.251	1.224	-1.400
H22	0.434	-1.696	-1.400
H23	-1.685	0.472	-1.400
H24	-1.255	2.053	1.985
H25	2.405	0.061	1.985
H26	-1.150	-2.113	1.985
H27	1.145	3.602	-2.061
H28	2.547	-2.793	-2.061
H29	-3.692	-0.809	-2.061
H30	-1.344	4.438	1.342
H31	4.516	-1.055	1.342
H32	-3.172	-3.383	1.342
H33	-0.147	5.226	-0.693
H34	4.600	-2.486	-0.693
H35	-4.452	-2.741	-0.693

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		1.0978	1.5268	1.5268	1.5268	2.5672	2.5672	2.5672	2.5234	2.5234	2.5234	3.8468	3.8468	3.8468	3.8176	3.8176	3.8176	4.3410	4.3410	4.3410	2.7798	2.7798	2.7798	2.7001	2.7001	2.7001	4.7166	4.7166	4.7166	4.6739	4.6738	4.6738	5.4264	5.4264	5.4264
H2	1.0978		2.1134	2.1134	2.1134	3.3513	3.3513	3.3513	2.6131	2.6131	2.6131	4.5000	4.5000	4.5000	3.9794	3.9794	3.9794	4.7553	4.7553	4.7553	3.6978	3.6978	3.6978	2.4093	2.4093	2.4093	5.4448	5.4448	5.4448	4.6661	4.6661	4.6661	5.8173	5.8173	5.8173
C3	1.5268	2.1134		2.5407	2.5407	1.3998	3.4815	2.9510	1.4022	3.2635	3.7869	2.4297	4.6740	4.3265	2.4332	4.5145	4.9344	2.8151	5.1030	5.1570	2.1538	3.6336	2.6161	2.1537	3.2377	4.1061	3.4087	5.5118	4.9560	3.4129	5.2693	5.8817	3.9005	6.1513	6.2118
C4	1.5268	2.1134	2.5407		2.5407	2.9510	1.3998	3.4815	3.7869	1.4022	3.2635	4.3265	2.4297	4.6740	4.9344	2.4332	4.5145	5.1570	2.8151	5.1030	2.6161	2.1538	3.6336	4.1061	2.1537	3.2377	4.9560	3.4087	5.5118	5.8817	3.4129	5.2693	6.2118	3.9005	6.1513
C5	1.5268	2.1134	2.5407	2.5407		3.4815	2.9510	1.3998	3.2635	3.7869	1.4022	4.6740	4.3265	2.4297	4.5145	4.9344	2.4332	5.1030	5.1570	2.8151	3.6336	2.6161	2.1538	3.2377	4.1061	2.1537	5.5118	4.9560	3.4087	5.2693	5.8817	3.4129	6.1513	6.2118	3.9005
C6	2.5672	3.3513	1.3998	2.9510	3.4815		3.5253	3.5253	2.4082	3.5956	4.8299	1.3972	4.5027	4.8764	2.7881	4.5601	5.8893	2.4222	4.9512	5.9130	1.0849	3.6733	2.8302	3.3933	3.7754	5.2328	2.1514	5.2268	5.2988	3.8738	5.3148	6.8933	3.4066	5.9046	6.9283
C7	2.5672	3.3513	3.4815	1.3998	2.9510	3.5253		3.5253	4.8299	2.4082	3.5956	4.8764	1.3972	4.5027	5.8893	2.7881	4.5601	5.9130	2.4222	4.9512	2.8302	1.0849	3.6733	5.2328	3.3933	3.7754	5.2988	2.1514	5.2268	6.8933	3.8738	5.3148	6.9283	3.4066	5.9046
C8	2.5672	3.3513	2.9510	3.4815	1.3998	3.5253	3.5253		3.5956	4.8299	2.4082	4.5027	4.8764	1.3972	4.5601	5.8893	2.7881	4.9512	5.9130	2.4222	3.6733	2.8302	1.0849	3.7754	5.2328	3.3933	5.2268	5.2988	2.1514	5.3148	6.8933	3.8738	5.9046	6.9283	3.4066
C9	2.5234	2.6131	1.4022	3.7869	3.2635	2.4082	4.8299	3.5956		4.3310	4.3310	2.7809	6.0422	4.8153	1.3937	5.6507	5.3854	2.4173	6.3944	5.5928	3.3942	4.9298	3.2943	1.0870	4.0038	4.6119	3.8666	6.8985	5.3886	2.1508	6.2790	6.2771	3.4021	7.4413	6.5914
C10	2.5234	2.6131	3.2635	1.4022	3.7869	3.5956	2.4082	4.8299	4.3310		4.3310	4.8153	2.7809	6.0422	5.3854	1.3937	5.6507	5.5928	2.4173	6.3944	3.2943	3.3942	4.9298	4.6119	1.0870	4.0038	5.3886	3.8666	6.8985	6.2771	2.1508	6.2790	6.5914	3.4021	7.4413
C11	2.5234	2.6131	3.7869	3.2635	1.4022	4.8299	3.5956	2.4082	4.3310	4.3310		6.0422	4.8153	2.7809	5.6507	5.3854	1.3937	6.3944	5.5928	2.4173	4.9298	3.2943	3.3942	4.0038	4.6119	1.0870	6.8985	5.3886	3.8666	6.2790	6.2771	2.1508	7.4413	6.5914	3.4021
C12	3.8468	4.5000	2.4297	4.3265	4.6740	1.3972	4.8764	4.5027	2.7809	4.8153	6.0422		5.7591	5.7591	2.4110	5.7095	7.0288	1.3947	6.1353	6.9130	2.1524	4.9716	3.6277	3.8679	4.8449	6.4851	1.0858	6.4222	5.9970	3.3975	6.3428	8.0565	2.1564	7.0145	7.8749
C13	3.8468	4.5000	4.6740	2.4297	4.3265	4.5027	1.3972	4.8764	6.0422	2.7809	4.8153	5.7591		5.7591	7.0288	2.4110	5.7095	6.9130	1.3947	6.1353	3.6277	2.1524	4.9716	6.4851	3.8679	4.8449	5.9970	1.0858	6.4222	8.0565	3.3975	6.3428	7.8749	2.1564	7.0145
C14	3.8468	4.5000	4.3265	4.6740	2.4297	4.8764	4.5027	1.3972	4.8153	6.0422	2.7809	5.7591	5.7591		5.7095	7.0288	2.4110	6.1353	6.9130	1.3947	4.9716	3.6277	2.1524	4.8449	6.4851	3.8679	6.4222	5.9970	1.0858	6.3428	8.0565	3.3975	7.0145	7.8749	2.1564
C15	3.8176	3.9794	2.4332	4.9344	4.5145	2.7881	5.8893	4.5601	1.3937	5.3854	5.6507	2.4110	7.0288	5.7095		6.6121	6.6121	1.3968	7.3490	6.6420	3.8729	5.9615	4.0039	2.1510	5.0230	5.9937	3.3974	7.8437	6.0794	1.0857	7.1685	7.5352	2.1579	8.3489	7.5812
C16	3.8176	3.9794	4.5145	2.4332	4.9344	4.5601	2.7881	5.8893	5.6507	1.3937	5.3854	5.7095	2.4110	7.0288	6.6121		6.6121	6.6420	1.3968	7.3490	4.0039	3.8729	5.9615	5.9938	2.1510	5.0230	6.0794	3.3974	7.8437	7.5352	1.0857	7.1685	7.5812	2.1579	8.3489
C17	3.8176	3.9794	4.9344	4.5145	2.4332	5.8893	4.5601	2.7881	5.3854	5.6507	1.3937	7.0288	5.7095	2.4110	6.6121	6.6121		7.3490	6.6420	1.3968	5.9615	4.0039	3.8729	5.0230	5.9937	2.1510	7.8437	6.0794	3.3974	7.1685	7.5352	1.0857	8.3489	7.5812	2.1579
C18	4.3410	4.7553	2.8151	5.1570	5.1030	2.4222	5.9130	4.9512	2.4173	5.5928	6.3944	1.3947	6.9130	6.1353	1.3968	6.6420	7.3490		7.2419	7.2419	3.4020	5.9831	4.1492	3.4007	5.3866	6.8126	2.1544	7.6423	6.3611	2.1570	7.2011	8.3449	1.0854	8.1658	8.1753
C19	4.3410	4.7553	5.1030	2.8151	5.1570	4.9512	2.4222	5.9130	6.3944	2.4173	5.5928	6.1353	1.3947	6.9130	7.3490	1.3968	6.6420	7.2419		7.2419	4.1492	3.4020	5.9831	6.8126	3.4007	5.3866	6.3611	2.1544	7.6423	8.3449	2.1570	7.2011	8.1753	1.0854	8.1658
C20	4.3410	4.7553	5.1570	5.1030	2.8151	5.9130	4.9512	2.4222	5.5928	6.3944	2.4173	6.9130	6.1353	1.3947	6.6420	7.3490	1.3968	7.2419	7.2419		5.9831	4.1492	3.4020	5.3866	6.8126	3.4007	7.6423	6.3611	2.1544	7.2011	8.3449	2.1570	8.1658	8.1753	1.0854
H21	2.7798	3.6978	2.1538	2.6161	3.6336	1.0849	2.8302	3.6733	3.3942	3.2943	4.9298	2.1524	3.6277	4.9716	3.8729	4.0039	5.9615	3.4020	4.1492	5.9831		3.0315	3.0315	4.2930	3.7608	5.3256	2.4711	4.2717	5.3861	4.9586	4.8338	6.9501	4.2984	5.0466	6.9820
H22	2.7798	3.6978	3.6336	2.1538	2.6161	3.6733	1.0849	2.8302	4.9298	3.3942	3.2943	4.9716	2.1524	3.6277	5.9615	3.8729	4.0039	5.9831	3.4020	4.1492	3.0315		3.0315	5.3256	4.2930	3.7608	5.3861	2.4711	4.2717	6.9501	4.9586	4.8338	6.9820	4.2984	5.0466
H23	2.7798	3.6978	2.6161	3.6336	2.1538	2.8302	3.6733	1.0849	3.2943	4.9298	3.3942	3.6277	4.9716	2.1524	4.0039	5.9615	3.8729	4.1492	5.9831	3.4020	3.0315	3.0315		3.7608	5.3256	4.2930	4.2717	5.3861	2.4711	4.8338	6.9501	4.9586	5.0466	6.9820	4.2984
H24	2.7001	2.4093	2.1537	4.1061	3.2377	3.3933	5.2328	3.7754	1.0870	4.6119	4.0038	3.8679	6.4851	4.8449	2.1510	5.9938	5.0230	3.4007	6.8126	5.3866	4.2930	5.3256	3.7608		4.1672	4.1672	4.9536	7.3696	5.5234	2.4727	6.5861	5.7997	4.2980	7.8770	6.3540
H25	2.7001	2.4093	3.2377	2.1537	4.1061	3.7754	3.3933	5.2328	4.0038	1.0870	4.6119	4.8449	3.8679	6.4851	5.0230	2.1510	5.9937	5.3866	3.4007	6.8126	3.7608	4.2930	5.3256	4.1672		4.1672	5.5234	4.9536	7.3696	5.7997	2.4727	6.5861	6.3540	4.2980	7.8770
H26	2.7001	2.4093	4.1061	3.2377	2.1537	5.2328	3.7754	3.3933	4.6119	4.0038	1.0870	6.4851	4.8449	3.8679	5.9937	5.0230	2.1510	6.8126	5.3866	3.4007	5.3256	3.7608	4.2930	4.1672	4.1672		7.3696	5.5234	4.9536	6.5861	5.7997	2.4727	7.8770	6.3540	4.2980
H27	4.7166	5.4448	3.4087	4.9560	5.5118	2.1514	5.2988	5.2268	3.8666	5.3886	6.8985	1.0858	5.9970	6.4222	3.3974	6.0794	7.8437	2.1544	6.3611	7.6423	2.4711	5.3861	4.2717	4.9536	5.5234	7.3696		6.5468	6.5468	4.2984	6.6810	8.8889	2.4860	7.1321	8.5695
H28	4.7166	5.4448	5.5118	3.4087	4.9560	5.2268	2.1514	5.2988	6.8985	3.8666	5.3886	6.4222	1.0858	5.9970	7.8437	3.3974	6.0794	7.6423	2.1544	6.3611	4.2717	2.4711	5.3861	7.3696	4.9536	5.5234	6.5468		6.5468	8.8889	4.2984	6.6810	8.5695	2.4860	7.1321
H29	4.7166	5.4448	4.9560	5.5118	3.4087	5.2988	5.2268	2.1514	5.3886	6.8985	3.8666	5.9970	6.4222	1.0858	6.0794	7.8437	3.3974	6.3611	7.6423	2.1544	5.3861	4.2717	2.4711	5.5234	7.3696	4.9536	6.5468	6.5468		6.6810	8.8889	4.2984	7.1321	8.5695	2.4859
H30	4.6739	4.6661	3.4129	5.8817	5.2693	3.8738	6.8933	5.3148	2.1508	6.2771	6.2790	3.3975	8.0565	6.3428	1.0857	7.5352	7.1685	2.1570	8.3449	7.2011	4.9586	6.9501	4.8338	2.4727	5.7997	6.5861	4.2984	8.8889	6.6810		8.0323	8.0323	2.4887	9.3493	8.0834
H31	4.6738	4.6661	5.2693	3.4129	5.8817	5.3148	3.8738	6.8933	6.2790	2.1508	6.2771	6.3428	3.3975	8.0565	7.1685	1.0857	7.5352	7.2011	2.1570	8.3449	4.8338	4.9586	6.9501	6.5861	2.4727	5.7997	6.6810	4.2984	8.8889	8.0323		8.0323	8.0834	2.4887	9.3493
H32	4.6738	4.6661	5.8817	5.2693	3.4129	6.8933	5.3148	3.8738	6.2771	6.2790	2.1508	8.0565	6.3428	3.3975	7.5352	7.1685	1.0857	8.3449	7.2011	2.1570	6.9501	4.8338	4.9586	5.7997	6.5861	2.4727	8.8889	6.6810	4.2984	8.0323	8.0323		9.3493	8.0834	2.4887
H33	5.4264	5.8173	3.9005	6.2118	6.1513	3.4066	6.9283	5.9046	3.4021	6.5914	7.4413	2.1564	7.8749	7.0145	2.1579	7.5812	8.3489	1.0854	8.1753	8.1658	4.2984	6.9820	5.0466	4.2980	6.3540	7.8770	2.4860	8.5695	7.1321	2.4887	8.0834	9.3493		9.0557	9.0557
H34	5.4264	5.8173	6.1513	3.9005	6.2118	5.9046	3.4066	6.9283	7.4413	3.4021	6.5914	7.0145	2.1564	7.8749	8.3489	2.1579	7.5812	8.1658	1.0854	8.1753	5.0466	4.2984	6.9820	7.8770	4.2980	6.3540	7.1321	2.4860	8.5695	9.3493	2.4887	8.0834	9.0557		9.0557
H35	5.4264	5.8173	6.2118	6.1513	3.9005	6.9283	5.9046	3.4066	6.5914	7.4413	3.4021	7.8749	7.0145	2.1564	7.5812	8.3489	2.1579	8.1753	8.1658	1.0854	6.9820	5.0466	4.2984	6.3540	7.8770	4.2980	8.5695	7.1321	2.4859	8.0834	9.3493	2.4887	9.0557	9.0557

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.554	C1	C3	C9	118.914
C1	C4	C7	122.554	C1	C4	C10	118.914
C1	C5	C8	122.554	C1	C5	C11	118.914
H2	C1	C3	106.108	H2	C1	C4	106.109
H2	C1	C5	106.109	C3	C1	C4	112.614
C3	C1	C5	112.614	C3	C6	C12	120.617
C3	C6	H21	119.645	C3	C9	C15	120.985
C3	C9	H24	119.276	C4	C1	C5	112.614
C4	C7	C13	120.617	C4	C7	H22	119.645
C4	C10	C16	120.985	C4	C10	H25	119.276
C5	C8	C14	120.617	C5	C8	H23	119.645
C5	C11	C17	120.985	C5	C11	H26	119.276
C6	C3	C9	118.514	C6	C12	C18	120.363
C6	C12	H27	119.573	C7	C4	C10	118.514
C7	C13	C19	120.363	C7	C13	H28	119.573
C8	C5	C11	118.514	C8	C14	C20	120.363
C8	C14	H29	119.573	C9	C15	C18	120.052
C9	C15	H30	119.811	C10	C16	C19	120.052
C10	C16	H31	119.811	C11	C17	C20	120.052
C11	C17	H32	119.811	C12	C5	H21	26.430
C12	C18	C15	119.469	C12	C18	H33	120.283
C13	C7	H22	119.733	C13	C19	C16	119.469
C13	C19	H34	120.283	C14	C8	H23	119.733
C14	C20	C17	119.469	C14	C20	H35	120.283
C15	C9	H24	119.738	C15	C18	H33	120.248
C16	C10	H25	119.738	C16	C19	H34	120.248
C17	C11	H26	119.738	C17	C20	H35	120.248
C18	C12	H27	120.063	C18	C15	H30	120.136
C19	C13	H28	120.063	C19	C16	H31	120.136
C20	C14	H29	120.063	C20	C17	H32	120.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	H	0.159
3	C	0.121
4	C	0.121
5	C	0.121
6	C	-0.192
7	C	-0.192
8	C	-0.192
9	C	-0.178
10	C	-0.178
11	C	-0.178
12	C	-0.152
13	C	-0.152
14	C	-0.152
15	C	-0.149
16	C	-0.149
17	C	-0.149
18	C	-0.148
19	C	-0.148
20	C	-0.148
21	H	0.162
22	H	0.162
23	H	0.162
24	H	0.147
25	H	0.147
26	H	0.147
27	H	0.148
28	H	0.148
29	H	0.148
30	H	0.148
31	H	0.148
32	H	0.148
33	H	0.147
34	H	0.147
35	H	0.147

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	0.047	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.625	0.000	0.000
y	0.000	-105.625	0.000
z	0.000	0.000	-104.320

Traceless
	x	y	z
x	-0.653	0.000	0.000
y	0.000	-0.653	0.000
z	0.000	0.000	1.305

Polar
3z²-r²	2.610
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	29.119	-0.000	0.000
y	-0.000	29.119	0.000
z	0.000	0.000	22.936

<r²> (average value of r²) Å²

<r²>	1400.630
(<r²>)^1/2	37.425

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)