CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-733.352196
Energy at 298.15K
HF Energy	-733.352196
Nuclear repulsion energy	1272.303866

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3102	10.77
2	A	3112	3094	12.47
3	A	3100	3083	53.18
4	A	3090	3073	0.00
5	A	3081	3064	6.94
6	A	2940	2924	11.60
7	A	1581	1573	0.02
8	A	1558	1549	3.26
9	A	1480	1471	1.03
10	A	1431	1423	9.95
11	A	1317	1309	1.17
12	A	1296	1289	1.94
13	A	1178	1172	0.29
14	A	1156	1149	0.08
15	A	1145	1138	0.00
16	A	1076	1070	8.65
17	A	1020	1015	0.03
18	A	986	981	0.12
19	A	949	944	0.13
20	A	917	912	0.02
21	A	898	893	0.58
22	A	840	835	0.00
23	A	807	803	1.75
24	A	727	723	18.29
25	A	697	693	9.83
26	A	655	651	1.18
27	A	613	610	0.31
28	A	467	464	1.25
29	A	404	401	0.00
30	A	261	260	0.06
31	A	204	203	0.26
32	A	89	89	0.10
33	A	41	41	0.00
34	E	3118	3101	20.35
34	E	3118	3101	20.35
35	E	3111	3094	36.05
35	E	3111	3094	36.05
36	E	3100	3083	10.16
36	E	3100	3083	10.16
37	E	3090	3073	0.10
37	E	3090	3073	0.10
38	E	3080	3064	6.34
38	E	3080	3064	6.34
39	E	1575	1567	11.77
39	E	1575	1567	11.77
40	E	1561	1553	0.86
40	E	1561	1553	0.86
41	E	1479	1470	19.72
41	E	1479	1470	19.73
42	E	1437	1429	2.94
42	E	1437	1429	2.95
43	E	1328	1321	0.98
43	E	1328	1320	0.98
44	E	1317	1310	1.14
44	E	1317	1310	1.14
45	E	1235	1228	3.11
45	E	1235	1228	3.11
46	E	1178	1171	2.26
46	E	1178	1171	2.26
47	E	1165	1159	0.09
47	E	1165	1159	0.09
48	E	1155	1149	0.02
48	E	1155	1149	0.02
49	E	1071	1065	0.23
49	E	1071	1065	0.23
50	E	1022	1017	5.80
50	E	1022	1017	5.80
51	E	987	981	1.61
51	E	987	981	1.61
52	E	948	942	0.16
52	E	948	942	0.16
53	E	915	910	0.02
53	E	915	910	0.02
54	E	899	894	1.24
54	E	899	894	1.24
55	E	845	841	0.68
55	E	845	841	0.68
56	E	838	833	0.03
56	E	838	833	0.03
57	E	751	747	16.28
57	E	751	747	16.28
58	E	697	693	24.01
58	E	697	693	24.00
59	E	617	613	2.64
59	E	617	613	2.64
60	E	599	596	12.63
60	E	599	596	12.63
61	E	490	487	1.82
61	E	490	487	1.82
62	E	401	398	0.23
62	E	401	398	0.23
63	E	288	287	0.55
63	E	288	287	0.55
64	E	228	227	0.68
64	E	228	227	0.68
65	E	62	62	0.04
65	E	62	62	0.04
66	E	27	27	0.06
66	E	27	27	0.06

Unscaled Zero Point Vibrational Energy (zpe) 61725.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 61386.4 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 BLYP/6-31G(2df,p)

A	B	C
0.01266	0.01266	0.00746

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

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

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	1.842
C3	0.000	1.482	0.319
C4	1.284	-0.741	0.319
C5	-1.284	-0.741	0.319
C6	0.648	1.947	-0.840
C7	1.362	-1.535	-0.840
C8	-2.011	-0.412	-0.840
C9	-0.691	2.416	1.119
C10	2.438	-0.610	1.119
C11	-1.747	-1.806	1.119
C12	0.600	3.305	-1.194
C13	2.563	-2.172	-1.194
C14	-3.163	-1.133	-1.194
C15	-0.737	3.772	0.771
C16	3.635	-1.248	0.771
C17	-2.898	-2.524	0.771
C18	-0.091	4.223	-0.391
C19	3.703	-2.033	-0.391
C20	-3.612	-2.190	-0.391
H21	1.205	1.247	-1.465
H22	0.478	-1.667	-1.465
H23	-1.682	0.420	-1.465
H24	-1.198	2.073	2.024
H25	2.394	0.001	2.024
H26	-1.196	-2.074	2.024
H27	1.112	3.644	-2.097
H28	2.600	-2.785	-2.097
H29	-3.712	-0.860	-2.097
H30	-1.274	4.477	1.409
H31	4.514	-1.136	1.409
H32	-3.241	-3.342	1.409
H33	-0.122	5.280	-0.664
H34	4.633	-2.534	-0.664
H35	-4.511	-2.746	-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		1.1038	1.5404	1.5404	1.5404	2.5890	2.5890	2.5890	2.5417	2.5417	2.5417	3.8753	3.8753	3.8753	3.8437	3.8437	3.8437	4.3721	4.3721	4.3721	2.8032	2.8032	2.8032	2.7174	2.7174	2.7174	4.7494	4.7494	4.7494	4.7032	4.7032	4.7032	5.4638	5.4638	5.4638
H2	1.1038		2.1248	2.1248	2.1248	3.3771	3.3771	3.3771	2.6150	2.6150	2.6150	4.5278	4.5278	4.5278	3.9900	3.9900	3.9900	4.7777	4.7777	4.7777	3.7335	3.7335	3.7335	2.4009	2.4009	2.4009	5.4804	5.4804	5.4804	4.6752	4.6752	4.6752	5.8451	5.8451	5.8451
C3	1.5404	2.1248		2.5677	2.5677	1.4075	3.5080	2.9962	1.4099	3.3107	3.8088	2.4441	4.7133	4.3741	2.4474	4.5688	4.9658	2.8325	5.1546	5.1997	2.1655	3.6508	2.6726	2.1653	3.2908	4.1209	3.4280	5.5510	5.0105	3.4321	5.3312	5.9129	3.9242	6.2101	6.2605
C4	1.5404	2.1248	2.5677		2.5677	2.9963	1.4075	3.5080	3.8088	1.4099	3.3107	4.3741	2.4441	4.7133	4.9658	2.4474	4.5688	5.1997	2.8325	5.1546	2.6726	2.1655	3.6508	4.1209	2.1653	3.2908	5.0105	3.4280	5.5510	5.9129	3.4321	5.3312	6.2605	3.9242	6.2101
C5	1.5404	2.1248	2.5677	2.5677		3.5080	2.9962	1.4075	3.3107	3.8088	1.4099	4.7133	4.3741	2.4441	4.5688	4.9658	2.4474	5.1546	5.1997	2.8325	3.6508	2.6726	2.1655	3.2908	4.1209	2.1653	5.5510	5.0105	3.4280	5.3312	5.9129	3.4321	6.2101	6.2605	3.9242
C6	2.5890	3.3771	1.4075	2.9963	3.5080		3.5550	3.5550	2.4185	3.6852	4.8646	1.4041	4.5567	4.9129	2.8006	4.6613	5.9304	2.4343	5.0371	5.9555	1.0909	3.6717	2.8558	3.4097	3.8777	5.2700	2.1623	5.2713	5.3358	3.8927	5.4324	6.9396	3.4246	5.9995	6.9767
C7	2.5890	3.3771	3.5080	1.4075	2.9962	3.5550		3.5550	4.8646	2.4185	3.6852	4.9129	1.4041	4.5567	5.9304	2.8006	4.6613	5.9555	2.4343	5.0371	2.8558	1.0909	3.6717	5.2700	3.4097	3.8777	5.3358	2.1623	5.2713	6.9396	3.8927	5.4324	6.9767	3.4246	5.9995
C8	2.5890	3.3771	2.9962	3.5080	1.4075	3.5550	3.5550		3.6852	4.8646	2.4185	4.5567	4.9129	1.4041	4.6613	5.9304	2.8006	5.0371	5.9555	2.4343	3.6717	2.8558	1.0909	3.8777	5.2700	3.4097	5.2713	5.3358	2.1623	5.4324	6.9396	3.8927	5.9995	6.9767	3.4246
C9	2.5417	2.6150	1.4099	3.8088	3.3107	2.4185	4.8646	3.6852		4.3527	4.3527	2.7937	6.0817	4.9047	1.4006	5.6798	5.4227	2.4295	6.4321	5.6597	3.4106	4.9709	3.4124	1.0931	4.0206	4.6083	3.8858	6.9445	5.4958	2.1617	6.3081	6.3043	3.4201	7.4849	6.6648
C10	2.5417	2.6150	3.3107	1.4099	3.8088	3.6852	2.4185	4.8646	4.3527		4.3527	4.9047	2.7937	6.0817	5.4227	1.4006	5.6798	5.6597	2.4295	6.4321	3.4124	3.4106	4.9709	4.6083	1.0931	4.0206	5.4958	3.8858	6.9445	6.3043	2.1617	6.3081	6.6648	3.4201	7.4849
C11	2.5417	2.6150	3.8088	3.3107	1.4099	4.8646	3.6852	2.4185	4.3527	4.3527		6.0817	4.9047	2.7937	5.6798	5.4227	1.4006	6.4321	5.6597	2.4295	4.9709	3.4124	3.4106	4.0206	4.6083	1.0931	6.9445	5.4958	3.8858	6.3081	6.3043	2.1617	7.4849	6.6648	3.4201
C12	3.8753	4.5278	2.4441	4.3741	4.7133	1.4041	4.9129	4.5567	2.7937	4.9047	6.0817		5.8188	5.8188	2.4220	5.8141	7.0772	1.4015	6.2262	6.9704	2.1622	4.9810	3.6893	3.8868	4.9485	6.5204	1.0921	6.4737	6.0629	3.4146	6.4667	8.1064	2.1681	7.1165	7.9387
C13	3.8753	4.5278	4.7133	2.4441	4.3741	4.5567	1.4041	4.9129	6.0817	2.7937	4.9047	5.8188		5.8188	7.0772	2.4220	5.8141	6.9704	1.4015	6.2262	3.6893	2.1622	4.9810	6.5204	3.8868	4.9485	6.0629	1.0921	6.4737	8.1064	3.4146	6.4667	7.9387	2.1681	7.1165
C14	3.8753	4.5278	4.3741	4.7133	2.4441	4.9129	4.5567	1.4041	4.9047	6.0817	2.7937	5.8188	5.8188		5.8141	7.0772	2.4220	6.2262	6.9704	1.4015	4.9810	3.6893	2.1622	4.9485	6.5204	3.8868	6.4737	6.0629	1.0921	6.4667	8.1064	3.4146	7.1165	7.9387	2.1681
C15	3.8437	3.9900	2.4474	4.9658	4.5688	2.8006	5.9304	4.6613	1.4006	5.4227	5.6798	2.4220	7.0772	5.8141		6.6572	6.6572	1.4036	7.3998	6.7204	3.8914	6.0046	4.1390	2.1614	5.0589	5.9965	3.4147	7.8968	6.2073	1.0921	7.2161	7.5687	2.1696	8.4062	7.6671
C16	3.8437	3.9900	4.5688	2.4474	4.9658	4.6613	2.8006	5.9304	5.6798	1.4006	5.4227	5.8141	2.4220	7.0772	6.6572		6.6572	6.7204	1.4036	7.3998	4.1390	3.8914	6.0046	5.9965	2.1614	5.0589	6.2073	3.4147	7.8968	7.5687	1.0921	7.2161	7.6671	2.1696	8.4062
C17	3.8437	3.9900	4.9658	4.5688	2.4474	5.9304	4.6613	2.8006	5.4227	5.6798	1.4006	7.0772	5.8141	2.4220	6.6572	6.6572		7.3998	6.7204	1.4036	6.0046	4.1390	3.8914	5.0589	5.9965	2.1614	7.8968	6.2073	3.4147	7.2161	7.5687	1.0921	8.4062	7.6671	2.1696
C18	4.3721	4.7777	2.8325	5.1997	5.1546	2.4343	5.9555	5.0371	2.4295	5.6597	6.4321	1.4015	6.9704	6.2262	1.4036	6.7204	7.3998		7.3160	7.3160	3.4186	6.0136	4.2603	3.4177	5.4614	6.8338	2.1662	7.6983	6.4696	2.1687	7.2913	8.3896	1.0917	8.2490	8.2567
C19	4.3721	4.7777	5.1546	2.8325	5.1997	5.0371	2.4343	5.9555	6.4321	2.4295	5.6597	6.2262	1.4015	6.9704	7.3998	1.4036	6.7204	7.3160		7.3160	4.2603	3.4186	6.0136	6.8338	3.4177	5.4614	6.4696	2.1662	7.6983	8.3896	2.1687	7.2913	8.2567	1.0917	8.2490
C20	4.3721	4.7777	5.1997	5.1546	2.8325	5.9555	5.0371	2.4343	5.6597	6.4321	2.4295	6.9704	6.2262	1.4015	6.7204	7.3998	1.4036	7.3160	7.3160		6.0136	4.2603	3.4186	5.4614	6.8338	3.4177	7.6983	6.4696	2.1662	7.2913	8.3896	2.1687	8.2490	8.2567	1.0917
H21	2.8032	3.7335	2.1655	2.6726	3.6508	1.0909	2.8558	3.6717	3.4106	3.4124	4.9709	2.1622	3.6893	4.9810	3.8914	4.1390	6.0046	3.4186	4.2603	6.0136		3.0031	3.0031	4.3155	3.8905	5.3814	2.4812	4.3134	5.3861	4.9835	4.9890	7.0054	4.3201	5.1666	7.0180
H22	2.8032	3.7335	3.6508	2.1655	2.6726	3.6717	1.0909	2.8558	4.9709	3.4106	3.4124	4.9810	2.1622	3.6893	6.0046	3.8914	4.1390	6.0136	3.4186	4.2603	3.0031		3.0031	5.3814	4.3155	3.8905	5.3861	2.4812	4.3134	7.0054	4.9835	4.9890	7.0180	4.3201	5.1666
H23	2.8032	3.7335	2.6726	3.6508	2.1655	2.8558	3.6717	1.0909	3.4124	4.9709	3.4106	3.6893	4.9810	2.1622	4.1390	6.0046	3.8914	4.2603	6.0136	3.4186	3.0031	3.0031		3.8905	5.3814	4.3155	4.3134	5.3861	2.4812	4.9890	7.0054	4.9835	5.1666	7.0180	4.3201
H24	2.7174	2.4009	2.1653	4.1209	3.2908	3.4097	5.2700	3.8777	1.0931	4.6083	4.0206	3.8868	6.5204	4.9485	2.1614	5.9965	5.0589	3.4177	6.8338	5.4614	4.3155	5.3814	3.8905		4.1465	4.1465	4.9789	7.4167	5.6480	2.4834	6.5806	5.8194	4.3201	7.9023	6.4352
H25	2.7174	2.4009	3.2908	2.1653	4.1209	3.8777	3.4097	5.2700	4.0206	1.0931	4.6083	4.9485	3.8868	6.5204	5.0589	2.1614	5.9965	5.4614	3.4177	6.8338	3.8905	4.3155	5.3814	4.1465		4.1465	5.6480	4.9789	7.4167	5.8194	2.4834	6.5806	6.4352	4.3201	7.9023
H26	2.7174	2.4009	4.1209	3.2908	2.1653	5.2700	3.8777	3.4097	4.6083	4.0206	1.0931	6.5204	4.9485	3.8868	5.9965	5.0589	2.1614	6.8338	5.4614	3.4177	5.3814	3.8905	4.3155	4.1465	4.1465		7.4167	5.6480	4.9789	6.5806	5.8194	2.4834	7.9023	6.4352	4.3201
H27	4.7494	5.4804	3.4280	5.0105	5.5510	2.1623	5.3358	5.2713	3.8858	5.4958	6.9445	1.0921	6.0629	6.4737	3.4147	6.2073	7.8968	2.1662	6.4696	7.6983	2.4812	5.3861	4.3134	4.9789	5.6480	7.4167		6.5994	6.5994	4.3218	6.8354	8.9468	2.5004	7.2547	8.6316
H28	4.7494	5.4804	5.5510	3.4280	5.0105	5.2713	2.1623	5.3358	6.9445	3.8858	5.4958	6.4737	1.0921	6.0629	7.8968	3.4147	6.2073	7.6983	2.1662	6.4696	4.3134	2.4812	5.3861	7.4167	4.9789	5.6480	6.5994		6.5994	8.9468	4.3218	6.8354	8.6316	2.5004	7.2547
H29	4.7494	5.4804	5.0105	5.5510	3.4280	5.3358	5.2713	2.1623	5.4958	6.9445	3.8858	6.0629	6.4737	1.0921	6.2073	7.8968	3.4147	6.4696	7.6983	2.1662	5.3861	4.3134	2.4812	5.6480	7.4167	4.9789	6.5994	6.5994		6.8354	8.9468	4.3218	7.2547	8.6316	2.5004
H30	4.7032	4.6752	3.4321	5.9129	5.3312	3.8927	6.9396	5.4324	2.1617	6.3043	6.3081	3.4146	8.1064	6.4667	1.0921	7.5687	7.2161	2.1687	8.3896	7.2913	4.9835	7.0054	4.9890	2.4834	5.8194	6.5806	4.3218	8.9468	6.8354		8.0629	8.0629	2.5028	9.3993	8.1823
H31	4.7032	4.6752	5.3312	3.4321	5.9129	5.4324	3.8927	6.9396	6.3081	2.1617	6.3043	6.4667	3.4146	8.1064	7.2161	1.0921	7.5687	7.2913	2.1687	8.3896	4.9890	4.9835	7.0054	6.5806	2.4834	5.8194	6.8354	4.3218	8.9468	8.0629		8.0629	8.1823	2.5028	9.3993
H32	4.7032	4.6752	5.9129	5.3312	3.4321	6.9396	5.4324	3.8927	6.3043	6.3081	2.1617	8.1064	6.4667	3.4146	7.5687	7.2161	1.0921	8.3896	7.2913	2.1687	7.0054	4.9890	4.9835	5.8194	6.5806	2.4834	8.9468	6.8354	4.3218	8.0629	8.0629		9.3993	8.1823	2.5028
H33	5.4638	5.8451	3.9242	6.2605	6.2101	3.4246	6.9767	5.9995	3.4201	6.6648	7.4849	2.1681	7.9387	7.1165	2.1696	7.6671	8.4062	1.0917	8.2567	8.2490	4.3201	7.0180	5.1666	4.3201	6.4352	7.9023	2.5004	8.6316	7.2547	2.5028	8.1823	9.3993		9.1469	9.1469
H34	5.4638	5.8451	6.2101	3.9242	6.2605	5.9995	3.4246	6.9767	7.4849	3.4201	6.6648	7.1165	2.1681	7.9387	8.4062	2.1696	7.6671	8.2490	1.0917	8.2567	5.1666	4.3201	7.0180	7.9023	4.3201	6.4352	7.2547	2.5004	8.6316	9.3993	2.5028	8.1823	9.1469		9.1469
H35	5.4638	5.8451	6.2605	6.2101	3.9242	6.9767	5.9995	3.4246	6.6648	7.4849	3.4201	7.9387	7.1165	2.1681	7.6671	8.4062	2.1696	8.2567	8.2490	1.0917	7.0180	5.1666	4.3201	6.4352	7.9023	4.3201	8.6316	7.2547	2.5004	8.1823	9.3993	2.5028	9.1469	9.1469

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.805	C1	C3	C9	118.911
C1	C4	C7	122.805	C1	C4	C10	118.911
C1	C5	C8	122.805	C1	C5	C11	118.911
H2	C1	C3	105.764	H2	C1	C4	105.764
H2	C1	C5	105.764	C3	C1	C4	112.910
C3	C1	C5	112.910	C3	C6	C12	120.754
C3	C6	H21	119.635	C3	C9	C15	121.109
C3	C9	H24	119.242	C4	C1	C5	112.910
C4	C7	C13	120.754	C4	C7	H22	119.635
C4	C10	C16	121.109	C4	C10	H25	119.243
C5	C8	C14	120.754	C5	C8	H23	119.635
C5	C11	C17	121.109	C5	C11	H26	119.243
C6	C3	C9	118.280	C6	C12	C18	120.373
C6	C12	H27	119.516	C7	C4	C10	118.280
C7	C13	C19	120.373	C7	C13	H28	119.516
C8	C5	C11	118.280	C8	C14	C20	120.373
C8	C14	H29	119.516	C9	C15	C18	120.077
C9	C15	H30	119.757	C10	C16	C19	120.077
C10	C16	H31	119.757	C11	C17	C20	120.077
C11	C17	H32	119.757	C12	C5	H21	26.240
C12	C18	C15	119.406	C12	C18	H33	120.315
C13	C7	H22	119.606	C13	C19	C16	119.406
C13	C19	H34	120.315	C14	C8	H23	119.606
C14	C20	C17	119.406	C14	C20	H35	120.315
C15	C9	H24	119.649	C15	C18	H33	120.278
C16	C10	H25	119.648	C16	C19	H34	120.278
C17	C11	H26	119.648	C17	C20	H35	120.278
C18	C12	H27	120.110	C18	C15	H30	120.166
C19	C13	H28	120.110	C19	C16	H31	120.166
C20	C14	H29	120.110	C20	C17	H32	120.165

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.350
2	H	0.063
3	C	0.341
4	C	0.341
5	C	0.341
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	-0.076
13	C	-0.076
14	C	-0.076
15	C	-0.073
16	C	-0.073
17	C	-0.073
18	C	-0.100
19	C	-0.100
20	C	-0.100
21	H	0.081
22	H	0.081
23	H	0.081
24	H	0.067
25	H	0.067
26	H	0.067
27	H	0.071
28	H	0.071
29	H	0.071
30	H	0.071
31	H	0.071
32	H	0.071
33	H	0.071
34	H	0.071
35	H	0.071

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	0.103	0.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.241	0.000	0.000
y	0.000	-106.241	0.000
z	0.000	0.000	-104.449

Traceless
	x	y	z
x	-0.896	0.000	0.000
y	0.000	-0.896	0.000
z	0.000	0.000	1.792

Polar
3z²-r²	3.583
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	31.857	-0.000	0.000
y	-0.000	31.857	0.000
z	0.000	0.000	25.013

<r²> (average value of r²) Å²

<r²>	1425.706
(<r²>)^1/2	37.759

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

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

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)