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	-732.396509
Energy at 298.15K
HF Energy	-731.829214
Nuclear repulsion energy	1276.218553

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	3234	3234	7.94
2	A	3224	3224	25.08
3	A	3212	3212	45.66
4	A	3201	3201	0.00
5	A	3191	3191	7.72
6	A	3024	3024	12.83
7	A	1660	1660	0.01
8	A	1635	1635	3.46
9	A	1553	1553	4.60
10	A	1507	1507	12.66
11	A	1395	1395	2.62
12	A	1359	1359	0.56
13	A	1246	1246	0.34
14	A	1229	1229	0.10
15	A	1205	1205	0.02
16	A	1129	1129	9.29
17	A	1067	1067	1.81
18	A	1034	1034	0.13
19	A	974	974	0.00
20	A	966	966	0.01
21	A	931	931	0.86
22	A	869	869	0.00
23	A	845	845	2.52
24	A	752	752	36.34
25	A	711	711	18.75
26	A	679	679	0.48
27	A	649	649	0.50
28	A	483	483	2.40
29	A	420	420	0.01
30	A	274	274	0.07
31	A	215	215	0.42
32	A	89	89	0.20
33	A	41	41	0.00
34	E	3233	3233	29.71
34	E	3233	3233	29.74
35	E	3223	3223	33.96
35	E	3223	3223	34.03
36	E	3212	3212	11.61
36	E	3212	3212	11.66
37	E	3201	3201	0.12
37	E	3201	3201	0.12
38	E	3190	3190	7.27
38	E	3190	3190	7.26
39	E	1654	1654	10.68
39	E	1654	1654	10.68
40	E	1639	1639	0.36
40	E	1639	1639	0.35
41	E	1553	1553	24.91
41	E	1553	1553	21.96
42	E	1513	1513	4.38
42	E	1513	1513	4.37
43	E	1409	1409	0.00
43	E	1409	1409	0.00
44	E	1382	1382	1.44
44	E	1382	1382	1.44
45	E	1304	1304	2.19
45	E	1304	1304	2.19
46	E	1245	1245	1.97
46	E	1245	1245	1.97
47	E	1236	1236	0.13
47	E	1236	1236	0.13
48	E	1229	1229	0.03
48	E	1229	1229	0.03
49	E	1122	1122	0.32
49	E	1122	1122	0.31
50	E	1068	1068	8.04
50	E	1068	1068	6.30
51	E	1039	1039	0.51
51	E	1037	1037	0.56
52	E	973	973	0.05
52	E	972	972	0.05
53	E	964	964	0.03
53	E	964	964	0.03
54	E	930	930	2.07
54	E	930	930	2.07
55	E	884	884	0.66
55	E	884	884	0.66
56	E	866	866	0.00
56	E	866	866	0.00
57	E	771	771	36.88
57	E	771	771	37.01
58	E	707	707	35.54
58	E	707	707	35.50
59	E	653	653	1.64
59	E	653	653	1.64
60	E	630	630	12.69
60	E	630	630	12.71
61	E	510	510	4.33
61	E	510	510	4.32
62	E	417	417	0.17
62	E	417	417	0.17
63	E	303	303	0.54
63	E	303	303	0.54
64	E	237	237	0.71
64	E	237	237	0.70
65	E	64	64	0.11
65	E	64	64	0.11
66	E	27	27	0.05
66	E	27	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64385.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64385.0 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 B2PLYP/6-31G

A	B	C
0.01279	0.01279	0.00751

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	1.861
C3	0.000	1.474	0.336
C4	1.277	-0.737	0.336
C5	-1.277	-0.737	0.336
C6	0.674	1.930	-0.812
C7	1.335	-1.549	-0.812
C8	-2.009	-0.381	-0.812
C9	-0.725	2.406	1.106
C10	2.446	-0.575	1.106
C11	-1.721	-1.831	1.106
C12	0.621	3.284	-1.182
C13	2.533	-2.180	-1.182
C14	-3.155	-1.104	-1.182
C15	-0.777	3.757	0.741
C16	3.642	-1.206	0.741
C17	-2.865	-2.552	0.741
C18	-0.103	4.201	-0.408
C19	3.690	-2.011	-0.408
C20	-3.587	-2.190	-0.408
H21	1.252	1.231	-1.408
H22	0.441	-1.700	-1.408
H23	-1.692	0.468	-1.408
H24	-1.253	2.066	1.994
H25	2.415	0.052	1.994
H26	-1.163	-2.118	1.994
H27	1.150	3.619	-2.069
H28	2.559	-2.805	-2.069
H29	-3.709	-0.814	-2.069
H30	-1.337	4.461	1.350
H31	4.531	-1.072	1.350
H32	-3.194	-3.388	1.350
H33	-0.139	5.249	-0.692
H34	4.615	-2.504	-0.692
H35	-4.476	-2.745	-0.692

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		1.1004	1.5344	1.5344	1.5344	2.5792	2.5792	2.5792	2.5364	2.5364	2.5364	3.8654	3.8654	3.8654	3.8367	3.8367	3.8367	4.3621	4.3621	4.3621	2.7905	2.7905	2.7905	2.7126	2.7126	2.7126	4.7355	4.7355	4.7355	4.6937	4.6937	4.6937	5.4476	5.4476	5.4476
H2	1.1004		2.1214	2.1214	2.1214	3.3651	3.3651	3.3651	2.6238	2.6238	2.6238	4.5195	4.5195	4.5195	3.9968	3.9968	3.9968	4.7760	4.7760	4.7760	3.7109	3.7109	3.7109	2.4197	2.4197	2.4197	5.4647	5.4647	5.4647	4.6845	4.6845	4.6845	5.8382	5.8382	5.8382
C3	1.5344	2.1214		2.5539	2.5539	1.4068	3.4984	2.9658	1.4094	3.2826	3.8054	2.4417	4.6984	4.3475	2.4451	4.5402	4.9581	2.8284	5.1305	5.1815	2.1605	3.6485	2.6302	2.1606	3.2567	4.1238	3.4211	5.5361	4.9774	3.4252	5.2961	5.9057	3.9140	6.1790	6.2363
C4	1.5344	2.1214	2.5539		2.5539	2.9658	1.4068	3.4984	3.8054	1.4094	3.2826	4.3475	2.4417	4.6984	4.9581	2.4451	4.5402	5.1815	2.8284	5.1305	2.6302	2.1605	3.6485	4.1238	2.1606	3.2567	4.9774	3.4211	5.5361	5.9057	3.4252	5.2961	6.2363	3.9140	6.1790
C5	1.5344	2.1214	2.5539	2.5539		3.4984	2.9658	1.4068	3.2826	3.8054	1.4094	4.6984	4.3475	2.4417	4.5402	4.9581	2.4451	5.1305	5.1815	2.8284	3.6485	2.6302	2.1605	3.2567	4.1238	2.1606	5.5361	4.9774	3.4211	5.2961	5.9057	3.4252	6.1790	6.2363	3.9140
C6	2.5792	3.3651	1.4068	2.9658	3.4984		3.5412	3.5412	2.4211	3.6183	4.8538	1.4042	4.5263	4.8989	2.8026	4.5886	5.9181	2.4343	4.9796	5.9410	1.0853	3.6860	2.8447	3.4063	3.7988	5.2566	2.1584	5.2496	5.3216	3.8884	5.3449	6.9226	3.4186	5.9334	6.9563
C7	2.5792	3.3651	3.4984	1.4068	2.9658	3.5412		3.5412	4.8538	2.4211	3.6183	4.8989	1.4042	4.5263	5.9181	2.8026	4.5886	5.9410	2.4343	4.9796	2.8447	1.0853	3.6860	5.2566	3.4063	3.7988	5.3216	2.1584	5.2496	6.9226	3.8884	5.3449	6.9563	3.4186	5.9334
C8	2.5792	3.3651	2.9658	3.4984	1.4068	3.5412	3.5412		3.6183	4.8538	2.4211	4.5263	4.8989	1.4042	4.5885	5.9181	2.8026	4.9796	5.9410	2.4343	3.6860	2.8447	1.0853	3.7988	5.2566	3.4063	5.2496	5.3216	2.1584	5.3449	6.9226	3.8884	5.9334	6.9563	3.4186
C9	2.5364	2.6238	1.4094	3.8054	3.2826	2.4211	4.8538	3.6183		4.3522	4.3522	2.7958	6.0729	4.8425	1.4007	5.6791	5.4118	2.4296	6.4265	5.6215	3.4071	4.9533	3.3179	1.0874	4.0240	4.6307	3.8817	6.9298	5.4171	2.1577	6.3080	6.3028	3.4142	7.4736	6.6201
C10	2.5364	2.6238	3.2826	1.4094	3.8054	3.6183	2.4211	4.8538	4.3522		4.3522	4.8425	2.7958	6.0729	5.4118	1.4007	5.6791	5.6215	2.4296	6.4265	3.3179	3.4071	4.9533	4.6307	1.0874	4.0240	5.4171	3.8817	6.9298	6.3028	2.1577	6.3080	6.6201	3.4143	7.4736
C11	2.5364	2.6238	3.8054	3.2826	1.4094	4.8538	3.6183	2.4211	4.3522	4.3522		6.0729	4.8425	2.7958	5.6791	5.4118	1.4007	6.4265	5.6215	2.4296	4.9533	3.3179	3.4071	4.0240	4.6307	1.0874	6.9298	5.4171	3.8817	6.3080	6.3028	2.1577	7.4736	6.6201	3.4142
C12	3.8654	4.5195	2.4417	4.3475	4.6984	1.4042	4.8989	4.5263	2.7958	4.8425	6.0729		5.7887	5.7887	2.4240	5.7425	7.0643	1.4019	6.1688	6.9478	2.1590	4.9920	3.6512	3.8832	4.8728	6.5149	1.0859	6.4513	6.0273	3.4100	6.3775	8.0922	2.1629	7.0487	7.9098
C13	3.8654	4.5195	4.6984	2.4417	4.3475	4.5263	1.4042	4.8989	6.0729	2.7958	4.8425	5.7887		5.7887	7.0643	2.4240	5.7425	6.9478	1.4019	6.1688	3.6512	2.1590	4.9920	6.5149	3.8832	4.8728	6.0273	1.0859	6.4513	8.0922	3.4100	6.3775	7.9098	2.1629	7.0487
C14	3.8654	4.5195	4.3475	4.6984	2.4417	4.8989	4.5263	1.4042	4.8425	6.0729	2.7958	5.7887	5.7887		5.7425	7.0643	2.4240	6.1688	6.9478	1.4019	4.9920	3.6512	2.1590	4.8728	6.5149	3.8832	6.4513	6.0273	1.0859	6.3775	8.0922	3.4100	7.0487	7.9098	2.1629
C15	3.8367	3.9968	2.4451	4.9581	4.5402	2.8026	5.9181	4.5885	1.4007	5.4118	5.6791	2.4240	7.0643	5.7425		6.6453	6.6453	1.4041	7.3859	6.6771	3.8877	5.9899	4.0339	2.1580	5.0486	6.0195	3.4100	7.8798	6.1141	1.0858	7.2025	7.5676	2.1644	8.3861	7.6163
C16	3.8367	3.9968	4.5402	2.4451	4.9581	4.5886	2.8026	5.9181	5.6791	1.4007	5.4118	5.7425	2.4240	7.0643	6.6453		6.6453	6.6771	1.4041	7.3859	4.0339	3.8877	5.9899	6.0195	2.1580	5.0486	6.1141	3.4100	7.8798	7.5676	1.0858	7.2025	7.6163	2.1644	8.3861
C17	3.8367	3.9968	4.9581	4.5402	2.4451	5.9181	4.5886	2.8026	5.4118	5.6791	1.4007	7.0643	5.7425	2.4240	6.6453	6.6453		7.3859	6.6771	1.4041	5.9899	4.0339	3.8877	5.0486	6.0195	2.1580	7.8798	6.1141	3.4100	7.2025	7.5676	1.0858	8.3861	7.6163	2.1644
C18	4.3621	4.7760	2.8284	5.1815	5.1305	2.4343	5.9410	4.9796	2.4296	5.6215	6.4265	1.4019	6.9478	6.1688	1.4041	6.6771	7.3859		7.2793	7.2793	3.4143	6.0100	4.1787	3.4134	5.4155	6.8429	2.1607	7.6772	6.3962	2.1632	7.2376	8.3814	1.0856	8.2037	8.2128
C19	4.3621	4.7760	5.1305	2.8284	5.1815	4.9796	2.4343	5.9410	6.4265	2.4296	5.6215	6.1688	1.4019	6.9478	7.3859	1.4041	6.6771	7.2793		7.2793	4.1787	3.4143	6.0100	6.8429	3.4134	5.4155	6.3962	2.1607	7.6772	8.3814	2.1632	7.2376	8.2128	1.0856	8.2037
C20	4.3621	4.7760	5.1815	5.1305	2.8284	5.9410	4.9796	2.4343	5.6215	6.4265	2.4296	6.9478	6.1688	1.4019	6.6771	7.3859	1.4041	7.2793	7.2793		6.0100	4.1787	3.4143	5.4155	6.8429	3.4134	7.6772	6.3962	2.1607	7.2376	8.3814	2.1632	8.2037	8.2128	1.0856
H21	2.7905	3.7109	2.1605	2.6302	3.6485	1.0853	2.8447	3.6860	3.4071	3.3179	4.9533	2.1590	3.6512	4.9920	3.8877	4.0339	5.9899	3.4143	4.1787	6.0100		3.0413	3.0413	4.3062	3.7839	5.3498	2.4793	4.2942	5.4062	4.9735	4.8653	6.9797	4.3110	5.0769	7.0091
H22	2.7905	3.7109	3.6485	2.1605	2.6302	3.6860	1.0853	2.8447	4.9533	3.4071	3.3179	4.9920	2.1590	3.6512	5.9899	3.8877	4.0339	6.0100	3.4143	4.1787	3.0413		3.0413	5.3498	4.3062	3.7839	5.4062	2.4793	4.2942	6.9797	4.9735	4.8653	7.0091	4.3110	5.0769
H23	2.7905	3.7109	2.6302	3.6485	2.1605	2.8447	3.6860	1.0853	3.3179	4.9533	3.4071	3.6512	4.9920	2.1590	4.0339	5.9899	3.8877	4.1787	6.0100	3.4143	3.0413	3.0413		3.7839	5.3498	4.3062	4.2942	5.4062	2.4793	4.8653	6.9797	4.9735	5.0769	7.0091	4.3110
H24	2.7126	2.4197	2.1606	4.1238	3.2567	3.4063	5.2566	3.7988	1.0874	4.6307	4.0240	3.8832	6.5149	4.8728	2.1580	6.0195	5.0486	3.4134	6.8429	5.4155	4.3062	5.3498	3.7839		4.1847	4.1847	4.9691	7.4003	5.5523	2.4812	6.6122	5.8248	4.3109	7.9073	6.3829
H25	2.7126	2.4197	3.2567	2.1606	4.1238	3.7988	3.4063	5.2566	4.0240	1.0874	4.6307	4.8728	3.8832	6.5149	5.0486	2.1580	6.0195	5.4155	3.4134	6.8429	3.7839	4.3062	5.3498	4.1847		4.1847	5.5523	4.9691	7.4003	5.8248	2.4812	6.6122	6.3829	4.3109	7.9073
H26	2.7126	2.4197	4.1238	3.2567	2.1606	5.2566	3.7988	3.4063	4.6307	4.0240	1.0874	6.5149	4.8728	3.8832	6.0195	5.0486	2.1580	6.8429	5.4155	3.4134	5.3498	3.7839	4.3062	4.1847	4.1847		7.4003	5.5523	4.9691	6.6122	5.8248	2.4812	7.9073	6.3829	4.3109
H27	4.7355	5.4647	3.4211	4.9774	5.5361	2.1584	5.3216	5.2496	3.8817	5.4171	6.9298	1.0859	6.0273	6.4513	3.4100	6.1141	7.8798	2.1607	6.3962	7.6772	2.4793	5.4062	4.2942	4.9691	5.5523	7.4003		6.5768	6.5768	4.3107	6.7180	8.9252	2.4928	7.1686	8.6047
H28	4.7355	5.4647	5.5361	3.4211	4.9774	5.2496	2.1584	5.3216	6.9298	3.8817	5.4171	6.4513	1.0859	6.0273	7.8798	3.4100	6.1141	7.6772	2.1607	6.3962	4.2942	2.4793	5.4062	7.4003	4.9691	5.5523	6.5768		6.5768	8.9252	4.3107	6.7180	8.6047	2.4928	7.1686
H29	4.7355	5.4647	4.9774	5.5361	3.4211	5.3216	5.2496	2.1584	5.4171	6.9298	3.8817	6.0273	6.4513	1.0859	6.1141	7.8798	3.4100	6.3962	7.6772	2.1607	5.4062	4.2942	2.4793	5.5523	7.4003	4.9691	6.5768	6.5768		6.7180	8.9252	4.3107	7.1686	8.6047	2.4928
H30	4.6937	4.6845	3.4252	5.9057	5.2961	3.8884	6.9226	5.3449	2.1577	6.3028	6.3080	3.4100	8.0922	6.3775	1.0858	7.5676	7.2025	2.1632	8.3814	7.2376	4.9735	6.9797	4.8653	2.4812	5.8248	6.6122	4.3107	8.9252	6.7180		8.0654	8.0654	2.4950	9.3859	8.1202
H31	4.6937	4.6845	5.2961	3.4252	5.9057	5.3449	3.8884	6.9226	6.3080	2.1577	6.3028	6.3775	3.4100	8.0922	7.2025	1.0858	7.5676	7.2376	2.1632	8.3814	4.8653	4.9735	6.9797	6.6122	2.4812	5.8248	6.7180	4.3107	8.9252	8.0654		8.0654	8.1202	2.4950	9.3859
H32	4.6937	4.6845	5.9057	5.2961	3.4252	6.9226	5.3449	3.8884	6.3028	6.3080	2.1577	8.0922	6.3775	3.4100	7.5676	7.2025	1.0858	8.3814	7.2376	2.1632	6.9797	4.8653	4.9735	5.8248	6.6122	2.4812	8.9252	6.7180	4.3107	8.0654	8.0654		9.3859	8.1202	2.4950
H33	5.4476	5.8382	3.9140	6.2363	6.1790	3.4186	6.9563	5.9334	3.4142	6.6201	7.4736	2.1629	7.9098	7.0487	2.1644	7.6163	8.3861	1.0856	8.2128	8.2037	4.3110	7.0091	5.0769	4.3109	6.3829	7.9073	2.4928	8.6047	7.1686	2.4950	8.1202	9.3859		9.0939	9.0939
H34	5.4476	5.8382	6.1790	3.9140	6.2363	5.9334	3.4186	6.9563	7.4736	3.4143	6.6201	7.0487	2.1629	7.9098	8.3861	2.1644	7.6163	8.2037	1.0856	8.2128	5.0769	4.3110	7.0091	7.9073	4.3109	6.3829	7.1686	2.4928	8.6047	9.3859	2.4950	8.1202	9.0939		9.0939
H35	5.4476	5.8382	6.2363	6.1790	3.9140	6.9563	5.9334	3.4186	6.6201	7.4736	3.4142	7.9098	7.0487	2.1629	7.6163	8.3861	2.1644	8.2128	8.2037	1.0856	7.0091	5.0769	4.3110	6.3829	7.9073	4.3109	8.6047	7.1686	2.4928	8.1202	9.3859	2.4950	9.0939	9.0939

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.485	C1	C3	C9	118.930
C1	C4	C7	122.485	C1	C4	C10	118.930
C1	C5	C8	122.485	C1	C5	C11	118.930
H2	C1	C3	106.069	H2	C1	C4	106.069
H2	C1	C5	106.069	C3	C1	C4	112.649
C3	C1	C5	112.649	C3	C6	C12	120.604
C3	C6	H21	119.656	C3	C9	C15	120.942
C3	C9	H24	119.289	C4	C1	C5	112.649
C4	C7	C13	120.604	C4	C7	H22	119.656
C4	C10	C16	120.942	C4	C10	H25	119.289
C5	C8	C14	120.604	C5	C8	H23	119.656
C5	C11	C17	120.942	C5	C11	H26	119.289
C6	C3	C9	118.571	C6	C12	C18	120.334
C6	C12	H27	119.627	C7	C4	C10	118.571
C7	C13	C19	120.334	C7	C13	H28	119.627
C8	C5	C11	118.571	C8	C14	C20	120.334
C8	C14	H29	119.627	C9	C15	C18	120.046
C9	C15	H30	119.859	C10	C16	C19	120.046
C10	C16	H31	119.859	C11	C17	C20	120.046
C11	C17	H32	119.859	C12	C5	H21	26.337
C12	C18	C15	119.502	C12	C18	H33	120.271
C13	C7	H22	119.734	C13	C19	C16	119.502
C13	C19	H34	120.271	C14	C8	H23	119.734
C14	C20	C17	119.502	C14	C20	H35	120.271
C15	C9	H24	119.769	C15	C18	H33	120.226
C16	C10	H25	119.769	C16	C19	H34	120.226
C17	C11	H26	119.769	C17	C20	H35	120.226
C18	C12	H27	120.038	C18	C15	H30	120.094
C19	C13	H28	120.038	C19	C16	H31	120.094
C20	C14	H29	120.038	C20	C17	H32	120.094

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.342
2	H	0.150
3	C	0.087
4	C	0.087
5	C	0.087
6	C	-0.163
7	C	-0.163
8	C	-0.163
9	C	-0.152
10	C	-0.152
11	C	-0.152
12	C	-0.145
13	C	-0.145
14	C	-0.145
15	C	-0.142
16	C	-0.142
17	C	-0.142
18	C	-0.136
19	C	-0.136
20	C	-0.136
21	H	0.156
22	H	0.156
23	H	0.156
24	H	0.142
25	H	0.142
26	H	0.142
27	H	0.140
28	H	0.140
29	H	0.140
30	H	0.139
31	H	0.139
32	H	0.139
33	H	0.139
34	H	0.139
35	H	0.139

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	0.055	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.135	0.000	0.000
y	0.000	-107.135	0.000
z	0.000	0.000	-105.671

Traceless
	x	y	z
x	-0.732	0.000	0.000
y	0.000	-0.732	0.000
z	0.000	0.000	1.465

Polar
3z²-r²	2.929
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	28.531	-0.000	0.000
y	-0.000	28.531	0.000
z	0.000	0.000	22.733

<r²> (average value of r²) Å²

<r²>	1414.801
(<r²>)^1/2	37.614

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)