CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-733.441852
Energy at 298.15K
HF Energy	-733.441852
Nuclear repulsion energy	1286.532076

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 wB97X-D/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3232	6.50
2	A	3222	3222	22.49
3	A	3214	3214	29.05
4	A	3204	3204	0.32
5	A	3194	3194	5.82
6	A	3064	3064	10.73
7	A	1700	1700	0.00
8	A	1672	1672	2.90
9	A	1555	1555	1.50
10	A	1505	1505	12.11
11	A	1370	1370	1.40
12	A	1341	1341	1.01
13	A	1221	1221	0.37
14	A	1207	1207	0.06
15	A	1195	1195	0.03
16	A	1126	1126	11.47
17	A	1071	1071	0.18
18	A	1029	1029	0.05
19	A	1015	1015	0.01
20	A	994	994	0.03
21	A	950	950	1.01
22	A	872	872	0.01
23	A	847	847	2.76
24	A	754	754	20.48
25	A	723	723	27.53
26	A	680	680	4.37
27	A	639	639	0.59
28	A	483	483	2.50
29	A	422	422	0.02
30	A	275	275	0.08
31	A	224	224	0.42
32	A	93	93	0.24
33	A	44	44	0.00
34	E	3231	3231	28.83
34	E	3231	3231	28.78
35	E	3222	3222	22.52
35	E	3222	3222	22.48
36	E	3213	3213	8.00
36	E	3213	3213	7.97
37	E	3204	3204	0.13
37	E	3204	3204	0.12
38	E	3194	3194	6.00
38	E	3194	3194	5.94
39	E	1695	1695	11.87
39	E	1695	1695	11.86
40	E	1677	1677	0.50
40	E	1677	1677	0.50
41	E	1556	1556	23.13
41	E	1556	1556	23.14
42	E	1511	1511	6.28
42	E	1511	1511	6.27
43	E	1376	1376	0.30
43	E	1376	1376	0.31
44	E	1369	1369	2.32
44	E	1369	1369	2.34
45	E	1301	1301	3.00
45	E	1301	1301	2.99
46	E	1229	1229	1.23
46	E	1229	1229	1.20
47	E	1218	1218	1.44
47	E	1218	1218	1.41
48	E	1195	1195	0.05
48	E	1195	1195	0.05
49	E	1123	1123	0.72
49	E	1123	1123	0.72
50	E	1073	1073	7.66
50	E	1073	1073	7.68
51	E	1028	1028	1.76
51	E	1028	1028	1.75
52	E	1014	1014	0.05
52	E	1014	1014	0.05
53	E	993	993	0.06
53	E	993	993	0.06
54	E	947	947	1.99
54	E	947	947	1.98
55	E	892	892	0.90
55	E	892	892	0.93
56	E	870	870	0.02
56	E	870	870	0.02
57	E	779	779	17.55
57	E	779	779	17.57
58	E	721	721	35.17
58	E	721	721	35.20
59	E	643	643	2.62
59	E	643	643	2.59
60	E	625	625	13.26
60	E	625	625	13.22
61	E	511	511	3.30
61	E	511	511	3.32
62	E	418	418	0.19
62	E	418	418	0.19
63	E	308	308	0.57
63	E	308	308	0.56
64	E	239	239	0.58
64	E	239	239	0.58
65	E	67	67	0.11
65	E	67	67	0.11
66	E	26	26	0.05
66	E	26	26	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64532.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64532.4 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 wB97X-D/6-31G**

A	B	C
0.01306	0.01306	0.00760

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
H2	0.000	0.000	1.862
C3	0.000	1.465	0.340
C4	1.268	-0.732	0.340
C5	-1.268	-0.732	0.340
C6	0.711	1.927	-0.767
C7	1.313	-1.579	-0.767
C8	-2.024	-0.348	-0.767
C9	-0.777	2.373	1.065
C10	2.443	-0.514	1.065
C11	-1.667	-1.859	1.065
C12	0.645	3.267	-1.141
C13	2.507	-2.193	-1.141
C14	-3.152	-1.075	-1.141
C15	-0.842	3.711	0.696
C16	3.634	-1.126	0.696
C17	-2.793	-2.584	0.696
C18	-0.129	4.163	-0.412
C19	3.670	-1.970	-0.412
C20	-3.541	-2.193	-0.412
H21	1.326	1.236	-1.335
H22	0.407	-1.766	-1.335
H23	-1.733	0.530	-1.335
H24	-1.342	2.021	1.924
H25	2.421	0.152	1.924
H26	-1.079	-2.172	1.924
H27	1.206	3.611	-2.005
H28	2.524	-2.850	-2.005
H29	-3.730	-0.761	-2.005
H30	-1.448	4.402	1.274
H31	4.536	-0.947	1.274
H32	-3.088	-3.455	1.274
H33	-0.175	5.208	-0.702
H34	4.598	-2.452	-0.702
H35	-4.423	-2.756	-0.702

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		1.0976	1.5246	1.5246	1.5246	2.5615	2.5615	2.5615	2.5149	2.5149	2.5149	3.8369	3.8369	3.8369	3.8055	3.8055	3.8055	4.3279	4.3279	4.3279	2.7734	2.7734	2.7734	2.6890	2.6890	2.6890	4.7073	4.7073	4.7073	4.6617	4.6617	4.6617	5.4132	5.4132	5.4132
H2	1.0976		2.1117	2.1117	2.1117	3.3356	3.3356	3.3356	2.6209	2.6209	2.6209	4.4842	4.4842	4.4842	3.9794	3.9794	3.9794	4.7452	4.7452	4.7452	3.6748	3.6748	3.6748	2.4266	2.4266	2.4266	5.4260	5.4260	5.4260	4.6708	4.6708	4.6708	5.8074	5.8074	5.8074
C3	1.5246	2.1117		2.5368	2.5368	1.3945	3.4949	2.9338	1.3976	3.2263	3.7881	2.4210	4.6749	4.3105	2.4248	4.4775	4.9314	2.8044	5.0822	5.1462	2.1487	3.6622	2.5855	2.1491	3.1772	4.1112	3.4001	5.5214	4.9361	3.4050	5.2212	5.8828	3.8898	6.1294	6.2014
C4	1.5246	2.1117	2.5368		2.5368	2.9338	1.3945	3.4949	3.7881	1.3976	3.2263	4.3105	2.4210	4.6749	4.9314	2.4248	4.4775	5.1462	2.8044	5.0822	2.5855	2.1487	3.6622	4.1112	2.1491	3.1772	4.9361	3.4001	5.5214	5.8828	3.4050	5.2212	6.2014	3.8898	6.1294
C5	1.5246	2.1117	2.5368	2.5368		3.4949	2.9338	1.3945	3.2263	3.7881	1.3976	4.6749	4.3105	2.4210	4.4775	4.9314	2.4248	5.0822	5.1462	2.8044	3.6622	2.5855	2.1487	3.1772	4.1112	2.1491	5.5214	4.9361	3.4001	5.2212	5.8828	3.4050	6.1294	6.2014	3.8898
C6	2.5615	3.3356	1.3945	2.9338	3.4949		3.5572	3.5572	2.4013	3.5089	4.8312	1.3934	4.5096	4.9066	2.7808	4.4731	5.8962	2.4150	4.9056	5.9311	1.0855	3.7489	2.8719	3.3858	3.6494	5.2202	2.1479	5.2572	5.3365	3.8664	5.2013	6.8961	3.3993	5.8558	6.9486
C7	2.5615	3.3356	3.4949	1.3945	2.9338	3.5572		3.5572	4.8312	2.4013	3.5089	4.9066	1.3934	4.5096	5.8962	2.7808	4.4731	5.9311	2.4150	4.9056	2.8719	1.0855	3.7489	5.2202	3.3858	3.6494	5.3365	2.1479	5.2572	6.8961	3.8664	5.2013	6.9486	3.3993	5.8558
C8	2.5615	3.3356	2.9338	3.4949	1.3945	3.5572	3.5572		3.5089	4.8312	2.4013	4.5096	4.9066	1.3934	4.4731	5.8962	2.7808	4.9056	5.9311	2.4150	3.7489	2.8719	1.0855	3.6494	5.2202	3.3858	5.2572	5.3365	2.1479	5.2013	6.8961	3.8664	5.8558	6.9486	3.3993
C9	2.5149	2.6209	1.3976	3.7881	3.2263	2.4013	4.8312	3.5089		4.3246	4.3246	2.7727	6.0409	4.7324	1.3891	5.6426	5.3641	2.4093	6.3885	5.5381	3.3871	4.9289	3.1732	1.0871	3.9874	4.6358	3.8583	6.8989	5.2881	2.1471	6.2682	6.2727	3.3943	7.4358	6.5358
C10	2.5149	2.6209	3.2263	1.3976	3.7881	3.5089	2.4013	4.8312	4.3246		4.3246	4.7324	2.7727	6.0409	5.3641	1.3891	5.6426	5.5381	2.4093	6.3885	3.1732	3.3871	4.9289	4.6358	1.0871	3.9874	5.2881	3.8583	6.8989	6.2727	2.1471	6.2682	6.5358	3.3943	7.4358
C11	2.5149	2.6209	3.7881	3.2263	1.3976	4.8312	3.5089	2.4013	4.3246	4.3246		6.0409	4.7324	2.7727	5.6426	5.3641	1.3891	6.3885	5.5381	2.4093	4.9289	3.1732	3.3871	3.9874	4.6358	1.0871	6.8989	5.2881	3.8583	6.2682	6.2727	2.1471	7.4358	6.5358	3.3943
C12	3.8369	4.4842	2.4210	4.3105	4.6749	1.3934	4.9066	4.5096	2.7727	4.7324	6.0409		5.7688	5.7688	2.4047	5.6227	7.0312	1.3904	6.0916	6.9192	2.1512	5.0431	3.6316	3.8598	4.7178	6.4778	1.0857	6.4575	6.0098	3.3910	6.2232	8.0596	2.1521	6.9665	7.8839
C13	3.8369	4.4842	4.6749	2.4210	4.3105	4.5096	1.3934	4.9066	6.0409	2.7727	4.7324	5.7688		5.7688	7.0312	2.4047	5.6227	6.9192	1.3904	6.0916	3.6316	2.1512	5.0431	6.4778	3.8598	4.7178	6.0098	1.0857	6.4575	8.0596	3.3910	6.2232	7.8839	2.1521	6.9665
C14	3.8369	4.4842	4.3105	4.6749	2.4210	4.9066	4.5096	1.3934	4.7324	6.0409	2.7727	5.7688	5.7688		5.6227	7.0312	2.4047	6.0916	6.9192	1.3904	5.0431	3.6316	2.1512	4.7178	6.4778	3.8598	6.4575	6.0098	1.0857	6.2232	8.0596	3.3910	6.9665	7.8839	2.1521
C15	3.8055	3.9794	2.4248	4.9314	4.4775	2.7808	5.8962	4.4731	1.3891	5.3641	5.6426	2.4047	7.0312	5.6227		6.5903	6.5903	1.3930	7.3382	6.5855	3.8662	5.9735	3.8775	2.1479	4.9821	6.0146	3.3910	7.8527	5.9691	1.0856	7.1377	7.5314	2.1544	8.3383	7.5227
C16	3.8055	3.9794	4.4775	2.4248	4.9314	4.4731	2.7808	5.8962	5.6426	1.3891	5.3641	5.6227	2.4047	7.0312	6.5903		6.5903	6.5855	1.3930	7.3382	3.8775	3.8662	5.9735	6.0146	2.1479	4.9821	5.9691	3.3910	7.8527	7.5314	1.0856	7.1377	7.5227	2.1544	8.3383
C17	3.8055	3.9794	4.9314	4.4775	2.4248	5.8962	4.4731	2.7808	5.3641	5.6426	1.3891	7.0312	5.6227	2.4047	6.5903	6.5903		7.3382	6.5855	1.3930	5.9735	3.8775	3.8662	4.9821	6.0146	2.1479	7.8527	5.9691	3.3910	7.1377	7.5314	1.0856	8.3383	7.5227	2.1544
C18	4.3279	4.7452	2.8044	5.1462	5.0822	2.4150	5.9311	4.9056	2.4093	5.5381	6.3885	1.3904	6.9192	6.0916	1.3930	6.5855	7.3382		7.2141	7.2141	3.3965	6.0247	4.0772	3.3938	5.2966	6.8191	2.1506	7.6654	6.3046	2.1536	7.1215	8.3444	1.0854	8.1359	8.1479
C19	4.3279	4.7452	5.0822	2.8044	5.1462	4.9056	2.4150	5.9311	6.3885	2.4093	5.5381	6.0916	1.3904	6.9192	7.3382	1.3930	6.5855	7.2141		7.2141	4.0772	3.3965	6.0247	6.8191	3.3938	5.2966	6.3046	2.1506	7.6654	8.3444	2.1536	7.1215	8.1479	1.0854	8.1359
C20	4.3279	4.7452	5.1462	5.0822	2.8044	5.9311	4.9056	2.4150	5.5381	6.3885	2.4093	6.9192	6.0916	1.3904	6.5855	7.3382	1.3930	7.2141	7.2141		6.0247	4.0772	3.3965	5.2966	6.8190	3.3938	7.6654	6.3046	2.1506	7.1215	8.3444	2.1536	8.1359	8.1479	1.0854
H21	2.7734	3.6748	2.1487	2.5855	3.6622	1.0855	2.8719	3.7489	3.3871	3.1732	4.9289	2.1512	3.6316	5.0431	3.8662	3.8775	5.9735	3.3965	4.0772	6.0247		3.1397	3.1397	4.2843	3.6054	5.2939	2.4702	4.3104	5.4771	4.9519	4.6771	6.9492	4.2930	4.9710	7.0272
H22	2.7734	3.6748	3.6622	2.1487	2.5855	3.7489	1.0855	2.8719	4.9289	3.3871	3.1732	5.0431	2.1512	3.6316	5.9735	3.8662	3.8775	6.0247	3.3965	4.0772	3.1397		3.1397	5.2939	4.2843	3.6054	5.4771	2.4702	4.3104	6.9492	4.9519	4.6771	7.0272	4.2930	4.9710
H23	2.7734	3.6748	2.5855	3.6622	2.1487	2.8719	3.7489	1.0855	3.1732	4.9289	3.3871	3.6316	5.0431	2.1512	3.8775	5.9735	3.8662	4.0772	6.0247	3.3965	3.1397	3.1397		3.6054	5.2939	4.2843	4.3104	5.4771	2.4702	4.6771	6.9492	4.9519	4.9710	7.0272	4.2930
H24	2.6890	2.4266	2.1491	4.1112	3.1772	3.3858	5.2202	3.6494	1.0871	4.6358	3.9874	3.8598	6.4778	4.7178	2.1479	6.0146	4.9821	3.3938	6.8191	5.2966	4.2843	5.2939	3.6054		4.2015	4.2015	4.9454	7.3557	5.3740	2.4704	6.6165	5.7841	4.2914	7.8858	6.2614
H25	2.6890	2.4266	3.1772	2.1491	4.1112	3.6494	3.3858	5.2202	3.9874	1.0871	4.6358	4.7178	3.8598	6.4778	4.9821	2.1479	6.0146	5.2966	3.3938	6.8190	3.6054	4.2843	5.2939	4.2015		4.2015	5.3740	4.9454	7.3557	5.7841	2.4704	6.6165	6.2614	4.2914	7.8858
H26	2.6890	2.4266	4.1112	3.1772	2.1491	5.2202	3.6494	3.3858	4.6358	3.9874	1.0871	6.4778	4.7178	3.8598	6.0146	4.9821	2.1479	6.8191	5.2966	3.3938	5.2939	3.6054	4.2843	4.2015	4.2015		7.3557	5.3740	4.9454	6.6165	5.7841	2.4704	7.8858	6.2614	4.2914
H27	4.7073	5.4260	3.4001	4.9361	5.5214	2.1479	5.3365	5.2572	3.8583	5.2881	6.8989	1.0857	6.0098	6.4575	3.3910	5.9691	7.8527	2.1506	6.3046	7.6654	2.4702	5.4771	4.3104	4.9454	5.3740	7.3557		6.5937	6.5937	4.2917	6.5275	8.8944	2.4812	7.0684	8.5973
H28	4.7073	5.4260	5.5214	3.4001	4.9361	5.2572	2.1479	5.3365	6.8989	3.8583	5.2881	6.4575	1.0857	6.0098	7.8527	3.3910	5.9691	7.6654	2.1506	6.3046	4.3104	2.4702	5.4771	7.3557	4.9454	5.3740	6.5937		6.5937	8.8944	4.2917	6.5275	8.5973	2.4812	7.0684
H29	4.7073	5.4260	4.9361	5.5214	3.4001	5.3365	5.2572	2.1479	5.2881	6.8989	3.8583	6.0098	6.4575	1.0857	5.9691	7.8527	3.3910	6.3046	7.6654	2.1506	5.4771	4.3104	2.4702	5.3740	7.3557	4.9454	6.5937	6.5937		6.5275	8.8944	4.2917	7.0684	8.5973	2.4812
H30	4.6617	4.6708	3.4050	5.8828	5.2212	3.8664	6.8961	5.2013	2.1471	6.2727	6.2682	3.3910	8.0596	6.2232	1.0856	7.5314	7.1377	2.1536	8.3444	7.1215	4.9519	6.9492	4.6771	2.4704	5.7841	6.6165	4.2917	8.8944	6.5275		8.0258	8.0258	2.4847	9.3505	7.9988
H31	4.6617	4.6708	5.2212	3.4050	5.8828	5.2013	3.8664	6.8961	6.2682	2.1471	6.2727	6.2232	3.3910	8.0596	7.1377	1.0856	7.5314	7.1215	2.1536	8.3444	4.6771	4.9519	6.9492	6.6165	2.4704	5.7841	6.5275	4.2917	8.8944	8.0258		8.0258	7.9988	2.4847	9.3505
H32	4.6617	4.6708	5.8828	5.2212	3.4050	6.8961	5.2013	3.8664	6.2727	6.2682	2.1471	8.0596	6.2232	3.3910	7.5314	7.1377	1.0856	8.3444	7.1215	2.1536	6.9492	4.6771	4.9519	5.7841	6.6165	2.4704	8.8944	6.5275	4.2917	8.0258	8.0258		9.3505	7.9988	2.4847
H33	5.4132	5.8074	3.8898	6.2014	6.1294	3.3993	6.9486	5.8558	3.3943	6.5358	7.4358	2.1521	7.8839	6.9665	2.1544	7.5227	8.3383	1.0854	8.1479	8.1359	4.2930	7.0272	4.9710	4.2914	6.2614	7.8858	2.4812	8.5973	7.0684	2.4847	7.9988	9.3505		9.0257	9.0257
H34	5.4132	5.8074	6.1294	3.8898	6.2014	5.8558	3.3993	6.9486	7.4358	3.3943	6.5358	6.9665	2.1521	7.8839	8.3383	2.1544	7.5227	8.1359	1.0854	8.1479	4.9710	4.2930	7.0272	7.8858	4.2914	6.2614	7.0684	2.4812	8.5973	9.3505	2.4847	7.9988	9.0257		9.0257
H35	5.4132	5.8074	6.2014	6.1294	3.8898	6.9486	5.8558	3.3993	6.5358	7.4358	3.3943	7.8839	6.9665	2.1521	7.5227	8.3383	2.1544	8.1479	8.1359	1.0854	7.0272	4.9710	4.2930	6.2614	7.8858	4.2914	8.5973	7.0684	2.4812	7.9988	9.3505	2.4847	9.0257	9.0257

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.615	C1	C3	C9	118.706
C1	C4	C7	122.615	C1	C4	C10	118.706
C1	C5	C8	122.615	C1	C5	C11	118.706
H2	C1	C3	106.132	H2	C1	C4	106.132
H2	C1	C5	106.132	C3	C1	C4	112.594
C3	C1	C5	112.594	C3	C6	C12	120.538
C3	C6	H21	119.571	C3	C9	C15	120.953
C3	C9	H24	119.222	C4	C1	C5	112.594
C4	C7	C13	120.538	C4	C7	H22	119.571
C4	C10	C16	120.953	C4	C10	H25	119.222
C5	C8	C14	120.538	C5	C8	H23	119.571
C5	C11	C17	120.953	C5	C11	H26	119.222
C6	C3	C9	118.647	C6	C12	C18	120.341
C6	C12	H27	119.575	C7	C4	C10	118.647
C7	C13	C19	120.341	C7	C13	H28	119.575
C8	C5	C11	118.647	C8	C14	C20	120.341
C8	C14	H29	119.575	C9	C15	C18	119.996
C9	C15	H30	119.862	C10	C16	C19	119.996
C10	C16	H31	119.862	C11	C17	C20	119.996
C11	C17	H32	119.862	C12	C5	H21	26.517
C12	C18	C15	119.524	C12	C18	H33	120.239
C13	C7	H22	119.889	C13	C19	C16	119.524
C13	C19	H34	120.239	C14	C8	H23	119.889
C14	C20	C17	119.524	C14	C20	H35	120.239
C15	C9	H24	119.824	C15	C18	H33	120.236
C16	C10	H25	119.824	C16	C19	H34	120.236
C17	C11	H26	119.824	C17	C20	H35	120.236
C18	C12	H27	120.084	C18	C15	H30	120.142
C19	C13	H28	120.084	C19	C16	H31	120.142
C20	C14	H29	120.084	C20	C17	H32	120.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	H	0.126
3	C	0.083
4	C	0.083
5	C	0.083
6	C	-0.140
7	C	-0.140
8	C	-0.140
9	C	-0.133
10	C	-0.133
11	C	-0.133
12	C	-0.129
13	C	-0.129
14	C	-0.129
15	C	-0.125
16	C	-0.125
17	C	-0.125
18	C	-0.123
19	C	-0.123
20	C	-0.123
21	H	0.127
22	H	0.127
23	H	0.127
24	H	0.119
25	H	0.119
26	H	0.119
27	H	0.123
28	H	0.123
29	H	0.123
30	H	0.122
31	H	0.122
32	H	0.122
33	H	0.121
34	H	0.121
35	H	0.121

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	0.035	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-103.994	0.000	0.000
y	0.000	-103.994	0.000
z	0.000	0.000	-103.855

Traceless
	x	y	z
x	-0.069	0.000	0.000
y	0.000	-0.069	0.000
z	0.000	0.000	0.139

Polar
3z²-r²	0.277
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	29.481	0.010	0.003
y	0.010	29.477	-0.006
z	0.003	-0.006	22.444

<r²> (average value of r²) Å²

<r²>	1391.172
(<r²>)^1/2	37.298

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: wB97X-D/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: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)