CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-729.639429
Energy at 298.15K
HF Energy	-729.639429
Nuclear repulsion energy	1283.327190

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3110	6.67
2	A	3214	3101	3.61
3	A	3201	3089	37.84
4	A	3191	3079	0.01
5	A	3183	3071	3.40
6	A	3046	2939	7.37
7	A	1635	1578	0.06
8	A	1612	1556	4.28
9	A	1547	1493	1.96
10	A	1503	1450	14.22
11	A	1392	1343	4.03
12	A	1308	1262	0.03
13	A	1242	1198	0.46
14	A	1230	1187	0.07
15	A	1195	1153	0.02
16	A	1119	1080	9.01
17	A	1065	1028	0.10
18	A	1037	1001	0.01
19	A	1035	999	0.11
20	A	1012	977	0.00
21	A	959	925	1.05
22	A	880	849	0.00
23	A	841	812	3.43
24	A	765	738	14.74
25	A	738	712	40.85
26	A	688	664	6.78
27	A	657	634	0.71
28	A	486	469	3.12
29	A	430	414	0.04
30	A	273	263	0.10
31	A	217	210	0.58
32	A	84	81	0.28
33	A	47	45	0.00
34	E	3222	3109	9.75
34	E	3222	3109	9.76
35	E	3214	3101	27.20
35	E	3214	3101	27.19
36	E	3201	3089	9.33
36	E	3201	3089	9.33
37	E	3191	3079	0.83
37	E	3191	3079	0.83
38	E	3183	3071	4.17
38	E	3183	3071	4.17
39	E	1630	1573	10.03
39	E	1630	1573	10.03
40	E	1617	1560	0.52
40	E	1617	1560	0.52
41	E	1547	1493	29.78
41	E	1547	1493	29.78
42	E	1509	1456	5.12
42	E	1509	1456	5.11
43	E	1409	1359	0.19
43	E	1409	1359	0.19
44	E	1340	1293	1.25
44	E	1340	1293	1.25
45	E	1278	1234	1.63
45	E	1278	1234	1.63
46	E	1241	1197	2.27
46	E	1241	1197	2.27
47	E	1231	1188	0.10
47	E	1231	1188	0.10
48	E	1213	1170	0.12
48	E	1213	1170	0.12
49	E	1114	1075	0.47
49	E	1114	1075	0.47
50	E	1065	1027	9.89
50	E	1065	1027	9.90
51	E	1040	1004	0.03
51	E	1040	1004	0.03
52	E	1035	999	0.09
52	E	1035	999	0.09
53	E	1010	974	0.04
53	E	1010	974	0.04
54	E	958	924	2.41
54	E	958	924	2.41
55	E	879	849	0.84
55	E	879	849	0.84
56	E	876	845	0.11
56	E	876	845	0.11
57	E	789	761	15.89
57	E	789	761	15.89
58	E	736	710	53.58
58	E	736	710	53.58
59	E	661	638	3.21
59	E	661	638	3.20
60	E	639	617	16.24
60	E	639	617	16.24
61	E	515	497	5.15
61	E	515	497	5.15
62	E	425	410	0.19
62	E	425	410	0.19
63	E	302	291	0.61
63	E	302	291	0.61
64	E	235	226	0.74
64	E	235	226	0.74
65	E	62	59	0.15
65	E	62	59	0.15
66	E	30	29	0.05
66	E	30	29	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64420.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 62159.2 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 B3LYP/3-21G

A	B	C
0.01298	0.01298	0.00761

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
H2	0.000	0.000	1.906
C3	0.000	1.468	0.360
C4	1.271	-0.734	0.360
C5	-1.271	-0.734	0.360
C6	0.696	1.905	-0.773
C7	1.302	-1.555	-0.773
C8	-1.998	-0.350	-0.773
C9	-0.752	2.399	1.091
C10	2.454	-0.548	1.091
C11	-1.702	-1.851	1.091
C12	0.636	3.244	-1.170
C13	2.492	-2.173	-1.170
C14	-3.127	-1.072	-1.170
C15	-0.809	3.737	0.700
C16	3.641	-1.167	0.700
C17	-2.831	-2.569	0.700
C18	-0.115	4.164	-0.436
C19	3.663	-1.982	-0.436
C20	-3.548	-2.182	-0.436
H21	1.294	1.196	-1.333
H22	0.389	-1.719	-1.333
H23	-1.683	0.522	-1.333
H24	-1.300	2.069	1.967
H25	2.442	0.091	1.967
H26	-1.142	-2.161	1.967
H27	1.181	3.568	-2.050
H28	2.500	-2.807	-2.050
H29	-3.680	-0.761	-2.050
H30	-1.392	4.444	1.279
H31	4.545	-1.017	1.279
H32	-3.153	-3.428	1.279
H33	-0.157	5.203	-0.741
H34	4.584	-2.466	-0.741
H35	-4.427	-2.737	-0.741

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		1.0985	1.5350	1.5350	1.5350	2.5718	2.5718	2.5718	2.5304	2.5304	2.5304	3.8526	3.8526	3.8526	3.8248	3.8248	3.8248	4.3470	4.3470	4.3470	2.7728	2.7728	2.7728	2.7049	2.7049	2.7049	4.7213	4.7213	4.7213	4.6808	4.6808	4.6808	5.4308	5.4308	5.4308
H2	1.0985		2.1326	2.1326	2.1326	3.3608	3.3608	3.3608	2.6436	2.6436	2.6436	4.5161	4.5161	4.5161	4.0091	4.0091	4.0091	4.7786	4.7786	4.7786	3.6876	3.6876	3.6876	2.4445	2.4445	2.4445	5.4567	5.4567	5.4567	4.6992	4.6992	4.6992	5.8399	5.8399	5.8399
C3	1.5350	2.1326		2.5429	2.5429	1.3997	3.4814	2.9291	1.4027	3.2592	3.8011	2.4288	4.6695	4.3096	2.4324	4.5074	4.9429	2.8128	5.0948	5.1520	2.1477	3.6292	2.5674	2.1532	3.2317	4.1299	3.4071	5.5070	4.9317	3.4116	5.2605	5.8951	3.8967	6.1401	6.2046
C4	1.5350	2.1326	2.5429		2.5429	2.9291	1.3997	3.4814	3.8011	1.4027	3.2592	4.3096	2.4288	4.6695	4.9429	2.4324	4.5074	5.1520	2.8128	5.0948	2.5674	2.1477	3.6292	4.1299	2.1532	3.2317	4.9317	3.4071	5.5070	5.8951	3.4116	5.2605	6.2046	3.8967	6.1401
C5	1.5350	2.1326	2.5429	2.5429		3.4814	2.9291	1.3997	3.2592	3.8011	1.4027	4.6695	4.3096	2.4288	4.5074	4.9429	2.4324	5.0948	5.1520	2.8128	3.6292	2.5674	2.1477	3.2317	4.1299	2.1532	5.5070	4.9317	3.4071	5.2605	5.8951	3.4116	6.1401	6.2046	3.8967
C6	2.5718	3.3608	1.3997	2.9291	3.4814		3.5130	3.5130	2.4118	3.5472	4.8305	1.3982	4.4731	4.8620	2.7913	4.5033	5.8849	2.4235	4.9018	5.9016	1.0829	3.6794	2.8080	3.3947	3.7214	5.2363	2.1516	5.2040	5.2815	3.8754	5.2496	6.8893	3.4063	5.8498	6.9138
C7	2.5718	3.3608	3.4814	1.3997	2.9291	3.5130		3.5130	4.8305	2.4118	3.5472	4.8620	1.3982	4.4732	5.8849	2.7913	4.5033	5.9016	2.4235	4.9018	2.8080	1.0829	3.6794	5.2363	3.3947	3.7214	5.2815	2.1516	5.2040	6.8893	3.8754	5.2496	6.9138	3.4063	5.8498
C8	2.5718	3.3608	2.9291	3.4814	1.3997	3.5130	3.5130		3.5472	4.8305	2.4118	4.4731	4.8620	1.3982	4.5033	5.8849	2.7913	4.9018	5.9016	2.4235	3.6794	2.8080	1.0829	3.7214	5.2363	3.3947	5.2040	5.2815	2.1516	5.2496	6.8893	3.8754	5.8498	6.9138	3.4063
C9	2.5304	2.6436	1.4027	3.8011	3.2592	2.4118	4.8305	3.5472		4.3553	4.3553	2.7842	6.0448	4.7750	1.3944	5.6722	5.4002	2.4185	6.4052	5.5796	3.3923	4.9127	3.2036	1.0852	4.0373	4.6598	3.8683	6.8949	5.3316	2.1507	6.3058	6.3048	3.4015	7.4500	6.5761
C10	2.5304	2.6436	3.2592	1.4027	3.8011	3.5472	2.4118	4.8305	4.3553		4.3553	4.7750	2.7842	6.0448	5.4002	1.3944	5.6722	5.5796	2.4185	6.4052	3.2036	3.3923	4.9127	4.6598	1.0852	4.0373	5.3316	3.8683	6.8949	6.3048	2.1507	6.3058	6.5761	3.4015	7.4500
C11	2.5304	2.6436	3.8011	3.2592	1.4027	4.8305	3.5472	2.4118	4.3553	4.3553		6.0448	4.7750	2.7842	5.6722	5.4002	1.3944	6.4052	5.5796	2.4185	4.9127	3.2036	3.3923	4.0373	4.6598	1.0852	6.8949	5.3316	3.8683	6.3058	6.3048	2.1507	7.4500	6.5761	3.4015
C12	3.8526	4.5161	2.4288	4.3096	4.6695	1.3982	4.8620	4.4731	2.7842	4.7750	6.0448		5.7262	5.7262	2.4139	5.6560	7.0224	1.3957	6.0846	6.8908	2.1574	4.9717	3.5793	3.8694	4.8009	6.4974	1.0842	6.3924	5.9538	3.3982	6.2797	8.0538	2.1556	6.9555	7.8482
C13	3.8526	4.5161	4.6695	2.4288	4.3096	4.4731	1.3982	4.8620	6.0448	2.7842	4.7750	5.7262		5.7262	7.0224	2.4139	5.6560	6.8908	1.3957	6.0846	3.5793	2.1574	4.9717	6.4974	3.8694	4.8009	5.9538	1.0842	6.3924	8.0538	3.3982	6.2797	7.8482	2.1556	6.9555
C14	3.8526	4.5161	4.3096	4.6695	2.4288	4.8620	4.4732	1.3982	4.7750	6.0448	2.7842	5.7262	5.7262		5.6560	7.0224	2.4139	6.0846	6.8908	1.3957	4.9717	3.5793	2.1574	4.8009	6.4974	3.8694	6.3924	5.9538	1.0842	6.2797	8.0538	3.3982	6.9555	7.8482	2.1556
C15	3.8248	4.0091	2.4324	4.9429	4.5074	2.7913	5.8849	4.5033	1.3944	5.4002	5.6722	2.4139	7.0224	5.6560		6.6221	6.6221	1.3979	7.3484	6.6194	3.8741	5.9437	3.9022	2.1513	5.0464	6.0410	3.3982	7.8309	6.0030	1.0841	7.1829	7.5599	2.1570	8.3447	7.5548
C16	3.8248	4.0091	4.5074	2.4324	4.9429	4.5033	2.7913	5.8849	5.6722	1.3944	5.4002	5.6560	2.4139	7.0224	6.6221		6.6221	6.6194	1.3979	7.3484	3.9022	3.8741	5.9437	6.0410	2.1513	5.0464	6.0030	3.3982	7.8309	7.5599	1.0841	7.1829	7.5548	2.1570	8.3447
C17	3.8248	4.0091	4.9429	4.5074	2.4324	5.8849	4.5033	2.7913	5.4002	5.6722	1.3944	7.0224	5.6560	2.4139	6.6221	6.6221		7.3484	6.6194	1.3979	5.9437	3.9022	3.8741	5.0464	6.0410	2.1513	7.8309	6.0030	3.3982	7.1829	7.5599	1.0841	8.3447	7.5548	2.1570
C18	4.3470	4.7786	2.8128	5.1520	5.0948	2.4235	5.9016	4.9018	2.4185	5.5796	6.4052	1.3957	6.8908	6.0846	1.3979	6.6194	7.3484		7.2144	7.2144	3.4051	5.9715	4.0647	3.4010	5.3757	6.8429	2.1536	7.6175	6.2906	2.1562	7.1756	8.3543	1.0839	8.1316	8.1430
C19	4.3470	4.7786	5.0948	2.8128	5.1520	4.9018	2.4235	5.9016	6.4052	2.4185	5.5796	6.0846	1.3957	6.8908	7.3484	1.3979	6.6194	7.2144		7.2144	4.0647	3.4051	5.9715	6.8429	3.4010	5.3757	6.2906	2.1536	7.6175	8.3543	2.1562	7.1756	8.1430	1.0839	8.1316
C20	4.3470	4.7786	5.1520	5.0948	2.8128	5.9016	4.9018	2.4235	5.5796	6.4052	2.4185	6.8908	6.0846	1.3957	6.6194	7.3484	1.3979	7.2144	7.2144		5.9715	4.0647	3.4051	5.3757	6.8429	3.4010	7.6175	6.2906	2.1536	7.1756	8.3543	2.1562	8.1316	8.1430	1.0839
H21	2.7728	3.6876	2.1477	2.5674	3.6292	1.0829	2.8080	3.6794	3.3923	3.2036	4.9127	2.1574	3.5793	4.9717	3.8741	3.9022	5.9437	3.4051	4.0647	5.9715		3.0520	3.0520	4.2875	3.6649	5.3003	2.4803	4.2416	5.3934	4.9582	4.7209	6.9262	4.3018	4.9584	6.9679
H22	2.7728	3.6876	3.6292	2.1477	2.5674	3.6794	1.0829	2.8080	4.9127	3.3923	3.2036	4.9717	2.1574	3.5793	5.9437	3.8741	3.9022	5.9715	3.4051	4.0647	3.0520		3.0520	5.3003	4.2875	3.6649	5.3934	2.4803	4.2416	6.9262	4.9582	4.7209	6.9679	4.3018	4.9584
H23	2.7728	3.6876	2.5674	3.6292	2.1477	2.8080	3.6794	1.0829	3.2036	4.9127	3.3923	3.5793	4.9717	2.1574	3.9022	5.9437	3.8741	4.0647	5.9715	3.4051	3.0520	3.0520		3.6649	5.3003	4.2875	4.2416	5.3934	2.4803	4.7209	6.9262	4.9582	4.9584	6.9679	4.3018
H24	2.7049	2.4445	2.1532	4.1299	3.2317	3.3947	5.2363	3.7214	1.0852	4.6598	4.0373	3.8694	6.4974	4.8009	2.1513	6.0410	5.0464	3.4010	6.8429	5.3757	4.2875	5.3003	3.6649		4.2327	4.2327	4.9536	7.3721	5.4603	2.4745	6.6452	5.8413	4.2971	7.9074	6.3417
H25	2.7049	2.4445	3.2317	2.1532	4.1299	3.7214	3.3947	5.2363	4.0373	1.0852	4.6598	4.8009	3.8694	6.4974	5.0464	2.1513	6.0410	5.3757	3.4010	6.8429	3.6649	4.2875	5.3003	4.2327		4.2327	5.4603	4.9536	7.3721	5.8413	2.4745	6.6452	6.3417	4.2971	7.9074
H26	2.7049	2.4445	4.1299	3.2317	2.1532	5.2363	3.7214	3.3947	4.6598	4.0373	1.0852	6.4974	4.8009	3.8694	6.0410	5.0464	2.1513	6.8429	5.3757	3.4010	5.3003	3.6649	4.2875	4.2327	4.2327		7.3721	5.4603	4.9536	6.6452	5.8413	2.4745	7.9074	6.3417	4.2971
H27	4.7213	5.4567	3.4071	4.9317	5.5070	2.1516	5.2815	5.2040	3.8683	5.3316	6.8949	1.0842	5.9538	6.3924	3.3982	6.0030	7.8309	2.1536	6.2906	7.6175	2.4803	5.3934	4.2416	4.9536	5.4603	7.3721		6.5098	6.5098	4.2971	6.5889	8.8768	2.4843	7.0498	8.5391
H28	4.7213	5.4567	5.5070	3.4071	4.9317	5.2040	2.1516	5.2815	6.8949	3.8683	5.3316	6.3924	1.0842	5.9538	7.8309	3.3982	6.0030	7.6175	2.1536	6.2906	4.2416	2.4803	5.3934	7.3721	4.9536	5.4603	6.5098		6.5098	8.8768	4.2971	6.5889	8.5392	2.4843	7.0498
H29	4.7213	5.4567	4.9317	5.5070	3.4071	5.2815	5.2040	2.1516	5.3316	6.8949	3.8683	5.9538	6.3924	1.0842	6.0030	7.8309	3.3982	6.2906	7.6175	2.1536	5.3934	4.2416	2.4803	5.4603	7.3721	4.9536	6.5098	6.5098		6.5889	8.8768	4.2971	7.0498	8.5391	2.4843
H30	4.6808	4.6992	3.4116	5.8951	5.2605	3.8754	6.8893	5.2496	2.1507	6.3048	6.3058	3.3982	8.0538	6.2797	1.0841	7.5599	7.1829	2.1562	8.3543	7.1756	4.9582	6.9262	4.7209	2.4745	5.8413	6.6452	4.2971	8.8768	6.5889		8.0663	8.0663	2.4866	9.3563	8.0538
H31	4.6808	4.6992	5.2605	3.4116	5.8951	5.2496	3.8754	6.8893	6.3058	2.1507	6.3048	6.2797	3.3982	8.0538	7.1829	1.0841	7.5599	7.1756	2.1562	8.3543	4.7209	4.9582	6.9262	6.6452	2.4745	5.8413	6.5889	4.2971	8.8768	8.0663		8.0663	8.0538	2.4866	9.3563
H32	4.6808	4.6992	5.8951	5.2605	3.4116	6.8893	5.2496	3.8754	6.3048	6.3058	2.1507	8.0538	6.2797	3.3982	7.5599	7.1829	1.0841	8.3543	7.1756	2.1562	6.9262	4.7209	4.9582	5.8413	6.6452	2.4745	8.8768	6.5889	4.2971	8.0663	8.0663		9.3563	8.0538	2.4866
H33	5.4308	5.8399	3.8967	6.2046	6.1401	3.4063	6.9138	5.8498	3.4015	6.5761	7.4500	2.1556	7.8482	6.9555	2.1570	7.5548	8.3447	1.0839	8.1430	8.1316	4.3018	6.9679	4.9584	4.2971	6.3417	7.9074	2.4843	8.5392	7.0498	2.4866	8.0538	9.3563		9.0155	9.0155
H34	5.4308	5.8399	6.1401	3.8967	6.2046	5.8498	3.4063	6.9138	7.4500	3.4015	6.5761	6.9555	2.1556	7.8482	8.3447	2.1570	7.5548	8.1316	1.0839	8.1430	4.9584	4.3018	6.9679	7.9074	4.2971	6.3417	7.0498	2.4843	8.5391	9.3563	2.4866	8.0538	9.0155		9.0155
H35	5.4308	5.8399	6.2046	6.1401	3.8967	6.9138	5.8498	3.4063	6.5761	7.4500	3.4015	7.8482	6.9555	2.1556	7.5548	8.3447	2.1570	8.1430	8.1316	1.0839	6.9679	4.9584	4.3018	6.3417	7.9074	4.2971	8.5391	7.0498	2.4843	8.0538	9.3563	2.4866	9.0155	9.0155

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.338	C1	C3	C9	118.866
C1	C4	C7	122.338	C1	C4	C10	118.866
C1	C5	C8	122.338	C1	C5	C11	118.866
H2	C1	C3	106.979	H2	C1	C4	106.979
H2	C1	C5	106.979	C3	C1	C4	111.844
C3	C1	C5	111.844	C3	C6	C12	120.476
C3	C6	H21	119.242	C3	C9	C15	120.833
C3	C9	H24	119.325	C4	C1	C5	111.844
C4	C7	C13	120.476	C4	C7	H22	119.242
C4	C10	C16	120.832	C4	C10	H25	119.324
C5	C8	C14	120.476	C5	C8	H23	119.242
C5	C11	C17	120.832	C5	C11	H26	119.325
C6	C3	C9	118.775	C6	C12	C18	120.328
C6	C12	H27	119.637	C7	C4	C10	118.775
C7	C13	C19	120.328	C7	C13	H28	119.637
C8	C5	C11	118.775	C8	C14	C20	120.328
C8	C14	H29	119.637	C9	C15	C18	120.027
C9	C15	H30	119.877	C10	C16	C19	120.027
C10	C16	H31	119.877	C11	C17	C20	120.027
C11	C17	H32	119.877	C12	C5	H21	26.541
C12	C18	C15	119.561	C12	C18	H33	120.247
C13	C7	H22	120.277	C13	C19	C16	119.561
C13	C19	H34	120.247	C14	C8	H23	120.277
C14	C20	C17	119.561	C14	C20	H35	120.247
C15	C9	H24	119.842	C15	C18	H33	120.191
C16	C10	H25	119.842	C16	C19	H34	120.191
C17	C11	H26	119.842	C17	C20	H35	120.191
C18	C12	H27	120.034	C18	C15	H30	120.096
C19	C13	H28	120.034	C19	C16	H31	120.096
C20	C14	H29	120.034	C20	C17	H32	120.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	H	0.213
3	C	0.061
4	C	0.061
5	C	0.061
6	C	-0.203
7	C	-0.203
8	C	-0.203
9	C	-0.176
10	C	-0.176
11	C	-0.176
12	C	-0.186
13	C	-0.186
14	C	-0.186
15	C	-0.186
16	C	-0.186
17	C	-0.186
18	C	-0.187
19	C	-0.187
20	C	-0.187
21	H	0.207
22	H	0.207
23	H	0.207
24	H	0.185
25	H	0.185
26	H	0.185
27	H	0.186
28	H	0.186
29	H	0.186
30	H	0.186
31	H	0.186
32	H	0.186
33	H	0.185
34	H	0.185
35	H	0.185

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	0.020	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.015	0.000	0.000
y	0.000	-106.015	0.000
z	0.000	0.000	-104.870

Traceless
	x	y	z
x	-0.572	0.000	0.000
y	0.000	-0.572	0.000
z	0.000	0.000	1.145

Polar
3z²-r²	2.290
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	27.555	-0.000	0.000
y	-0.000	27.555	0.000
z	0.000	0.000	21.295

<r²> (average value of r²) Å²

<r²>	1395.754
(<r²>)^1/2	37.360

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)