CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-728.769029
Energy at 298.15K
HF Energy	-728.769029
Nuclear repulsion energy	1289.981415

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3111	2.60
2	A	3231	3101	9.52
3	A	3222	3092	19.25
4	A	3212	3083	0.01
5	A	3203	3074	2.56
6	A	3061	2938	5.15
7	A	1658	1592	0.02
8	A	1634	1568	3.52
9	A	1551	1489	2.39
10	A	1505	1445	16.90
11	A	1387	1331	3.44
12	A	1339	1286	0.08
13	A	1243	1193	0.58
14	A	1231	1182	0.04
15	A	1212	1163	0.04
16	A	1124	1079	10.62
17	A	1071	1028	0.22
18	A	1046	1004	0.01
19	A	1044	1002	0.10
20	A	1021	980	0.01
21	A	968	929	1.31
22	A	887	852	0.02
23	A	850	816	5.58
24	A	770	739	18.81
25	A	741	711	55.62
26	A	687	659	11.02
27	A	654	628	1.11
28	A	486	466	4.35
29	A	428	411	0.09
30	A	276	265	0.12
31	A	221	213	0.69
32	A	79	76	0.41
33	A	42	40	0.01
34	E	3241	3110	18.73
34	E	3241	3110	18.72
35	E	3231	3101	9.30
35	E	3231	3101	9.31
36	E	3222	3092	6.36
36	E	3222	3092	6.36
37	E	3212	3082	0.52
37	E	3212	3082	0.52
38	E	3203	3074	3.48
38	E	3203	3074	3.48
39	E	1653	1587	10.21
39	E	1653	1587	10.21
40	E	1639	1574	0.41
40	E	1639	1574	0.41
41	E	1551	1489	33.58
41	E	1551	1489	33.57
42	E	1512	1452	7.35
42	E	1512	1452	7.35
43	E	1403	1346	0.26
43	E	1403	1346	0.26
44	E	1360	1305	0.89
44	E	1360	1305	0.89
45	E	1293	1241	1.60
45	E	1293	1241	1.60
46	E	1244	1194	2.16
46	E	1244	1194	2.16
47	E	1233	1183	0.49
47	E	1233	1183	0.49
48	E	1231	1181	0.82
48	E	1231	1181	0.82
49	E	1121	1076	0.82
49	E	1121	1076	0.82
50	E	1071	1028	11.32
50	E	1071	1028	11.32
51	E	1048	1006	0.08
51	E	1048	1006	0.08
52	E	1045	1003	0.08
52	E	1045	1003	0.08
53	E	1019	978	0.05
53	E	1019	978	0.05
54	E	965	926	2.64
54	E	965	926	2.64
55	E	891	856	1.01
55	E	891	856	1.01
56	E	882	847	0.00
56	E	882	847	0.00
57	E	795	763	19.17
57	E	795	763	19.17
58	E	739	710	59.72
58	E	739	710	59.72
59	E	660	633	3.61
59	E	660	633	3.61
60	E	639	613	14.85
60	E	639	613	14.85
61	E	516	495	6.41
61	E	516	495	6.41
62	E	423	406	0.23
62	E	423	406	0.23
63	E	305	293	0.72
63	E	305	293	0.72
64	E	233	224	0.68
64	E	233	224	0.68
65	E	61	59	0.21
65	E	61	59	0.21
66	E	22	21	0.05
66	E	22	21	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64825.3 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 62219.3 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 PBE1PBE/3-21G*

A	B	C
0.01321	0.01321	0.00768

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
H2	0.000	0.000	1.933
C3	0.000	1.455	0.376
C4	1.260	-0.728	0.376
C5	-1.260	-0.728	0.376
C6	0.744	1.888	-0.724
C7	1.263	-1.588	-0.724
C8	-2.007	-0.300	-0.724
C9	-0.805	2.376	1.056
C10	2.460	-0.491	1.056
C11	-1.655	-1.885	1.056
C12	0.681	3.220	-1.137
C13	2.448	-2.200	-1.137
C14	-3.129	-1.020	-1.137
C15	-0.864	3.706	0.649
C16	3.641	-1.105	0.649
C17	-2.777	-2.601	0.649
C18	-0.119	4.132	-0.452
C19	3.638	-1.963	-0.452
C20	-3.519	-2.169	-0.452
H21	1.377	1.177	-1.244
H22	0.331	-1.781	-1.244
H23	-1.708	0.604	-1.244
H24	-1.395	2.041	1.904
H25	2.465	0.188	1.904
H26	-1.070	-2.229	1.904
H27	1.264	3.545	-1.992
H28	2.438	-2.867	-1.992
H29	-3.702	-0.677	-1.992
H30	-1.488	4.409	1.188
H31	4.563	-0.916	1.188
H32	-3.074	-3.494	1.188
H33	-0.161	5.168	-0.771
H34	4.556	-2.444	-0.771
H35	-4.395	-2.723	-0.771

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		1.1006	1.5252	1.5252	1.5252	2.5573	2.5573	2.5573	2.5185	2.5185	2.5185	3.8353	3.8353	3.8353	3.8093	3.8093	3.8093	4.3284	4.3284	4.3284	2.7557	2.7557	2.7557	2.6941	2.6941	2.6941	4.7055	4.7055	4.7055	4.6674	4.6674	4.6674	5.4130	5.4130	5.4130
H2	1.1006		2.1315	2.1315	2.1315	3.3432	3.3432	3.3432	2.6576	2.6576	2.6576	4.5006	4.5006	4.5006	4.0158	4.0158	4.0158	4.7722	4.7722	4.7722	3.6574	3.6574	3.6574	2.4723	2.4723	2.4723	5.4379	5.4379	5.4379	4.7131	4.7131	4.7131	5.8345	5.8345	5.8345
C3	1.5252	2.1315		2.5205	2.5205	1.3963	3.4737	2.8839	1.3993	3.2095	3.7894	2.4219	4.6518	4.2666	2.4258	4.4593	4.9232	2.8041	5.0596	5.1186	2.1439	3.6341	2.5033	2.1504	3.1648	4.1291	3.4016	5.4984	4.8845	3.4063	5.2059	5.8825	3.8888	6.1054	6.1716
C4	1.5252	2.1315	2.5205		2.5205	2.8839	1.3963	3.4737	3.7894	1.3993	3.2095	4.2666	2.4219	4.6518	4.9232	2.4258	4.4593	5.1186	2.8041	5.0596	2.5033	2.1439	3.6341	4.1291	2.1504	3.1648	4.8845	3.4016	5.4984	5.8825	3.4063	5.2059	6.1716	3.8888	6.1054
C5	1.5252	2.1315	2.5205	2.5205		3.4737	2.8839	1.3963	3.2095	3.7894	1.3993	4.6518	4.2666	2.4219	4.4593	4.9232	2.4258	5.0596	5.1186	2.8041	3.6341	2.5033	2.1439	3.1648	4.1291	2.1504	5.4984	4.8845	3.4016	5.2059	5.8825	3.4063	6.1054	6.1716	3.8888
C6	2.5573	3.3432	1.3963	2.8839	3.4737		3.5148	3.5148	2.4091	3.4307	4.8123	1.3957	4.4481	4.8606	2.7877	4.3857	5.8678	2.4192	4.8245	5.8908	1.0845	3.7286	2.8165	3.3916	3.5714	5.2095	2.1503	5.2048	5.2872	3.8726	5.1090	6.8701	3.4026	5.7707	6.9045
C7	2.5573	3.3432	3.4737	1.3963	2.8839	3.5148		3.5148	4.8123	2.4091	3.4307	4.8606	1.3957	4.4481	5.8678	2.7877	4.3857	5.8908	2.4192	4.8245	2.8165	1.0845	3.7286	5.2095	3.3916	3.5714	5.2872	2.1503	5.2048	6.8701	3.8726	5.1090	6.9045	3.4026	5.7707
C8	2.5573	3.3432	2.8839	3.4737	1.3963	3.5148	3.5148		3.4307	4.8123	2.4091	4.4481	4.8606	1.3957	4.3857	5.8678	2.7877	4.8245	5.8908	2.4192	3.7286	2.8165	1.0845	3.5714	5.2095	3.3916	5.2048	5.2872	2.1503	5.1090	6.8701	3.8726	5.7707	6.9045	3.4026
C9	2.5185	2.6576	1.3993	3.7894	3.2095	2.4091	4.8123	3.4307		4.3450	4.3450	2.7799	6.0271	4.6623	1.3918	5.6612	5.3686	2.4138	6.3902	5.5038	3.3890	4.8846	3.0405	1.0863	4.0247	4.6895	3.8649	6.8771	5.1964	2.1494	6.2982	6.2944	3.3977	7.4370	6.4980
C10	2.5185	2.6576	3.2095	1.3993	3.7894	3.4307	2.4091	4.8123	4.3450		4.3450	4.6624	2.7799	6.0271	5.3686	1.3918	5.6612	5.5038	2.4138	6.3902	3.0405	3.3890	4.8846	4.6895	1.0863	4.0247	5.1964	3.8649	6.8771	6.2944	2.1494	6.2982	6.4980	3.3977	7.4370
C11	2.5185	2.6576	3.7894	3.2095	1.3993	4.8123	3.4307	2.4091	4.3450	4.3450		6.0271	4.6624	2.7799	5.6612	5.3686	1.3918	6.3902	5.5038	2.4138	4.8846	3.0405	3.3890	4.0247	4.6895	1.0863	6.8771	5.1964	3.8649	6.2982	6.2944	2.1494	7.4370	6.4980	3.3977
C12	3.8353	4.5006	2.4219	4.2666	4.6518	1.3957	4.8606	4.4481	2.7799	4.6624	6.0271		5.7004	5.7004	2.4106	5.5362	7.0020	1.3932	6.0055	6.8664	2.1601	5.0142	3.5448	3.8661	4.6492	6.4804	1.0850	6.3928	5.9273	3.3955	6.1297	8.0364	2.1536	6.8721	7.8245
C13	3.8353	4.5006	4.6518	2.4219	4.2666	4.4481	1.3957	4.8606	6.0271	2.7799	4.6624	5.7004		5.7004	7.0020	2.4106	5.5362	6.8664	1.3932	6.0055	3.5448	2.1601	5.0142	6.4804	3.8661	4.6492	5.9273	1.0850	6.3928	8.0364	3.3955	6.1297	7.8245	2.1536	6.8721
C14	3.8353	4.5006	4.2666	4.6518	2.4219	4.8606	4.4481	1.3957	4.6623	6.0271	2.7799	5.7004	5.7004		5.5362	7.0020	2.4106	6.0055	6.8664	1.3932	5.0142	3.5448	2.1601	4.6492	6.4804	3.8661	6.3928	5.9273	1.0850	6.1297	8.0364	3.3955	6.8721	7.8245	2.1536
C15	3.8093	4.0158	2.4258	4.9232	4.4593	2.7877	5.8678	4.3857	1.3918	5.3686	5.6612	2.4106	7.0020	5.5362		6.5903	6.5903	1.3955	7.3214	6.5400	3.8721	5.9257	3.7308	2.1517	5.0026	6.0691	3.3953	7.8150	5.8515	1.0849	7.1480	7.5505	2.1554	8.3190	7.4710
C16	3.8093	4.0158	4.4593	2.4258	4.9232	4.3857	2.7877	5.8678	5.6612	1.3918	5.3686	5.5362	2.4106	7.0020	6.5903		6.5903	6.5400	1.3955	7.3214	3.7308	3.8721	5.9257	6.0691	2.1517	5.0026	5.8515	3.3953	7.8150	7.5505	1.0849	7.1480	7.4710	2.1554	8.3190
C17	3.8093	4.0158	4.9232	4.4593	2.4258	5.8678	4.3857	2.7877	5.3686	5.6612	1.3918	7.0020	5.5362	2.4106	6.5903	6.5903		7.3214	6.5400	1.3955	5.9257	3.7308	3.8721	5.0026	6.0691	2.1517	7.8150	5.8515	3.3953	7.1480	7.5505	1.0849	8.3190	7.4710	2.1554
C18	4.3284	4.7722	2.8041	5.1186	5.0596	2.4192	5.8908	4.8245	2.4138	5.5038	6.3902	1.3932	6.8664	6.0055	1.3955	6.5400	7.3214		7.1592	7.1592	3.4047	5.9825	3.9497	3.3986	5.2705	6.8489	2.1519	7.6088	6.1915	2.1548	7.0772	8.3410	1.0847	8.0746	8.0855
C19	4.3284	4.7722	5.0596	2.8041	5.1186	4.8245	2.4192	5.8908	6.3902	2.4138	5.5038	6.0055	1.3932	6.8664	7.3214	1.3955	6.5400	7.1592		7.1592	3.9497	3.4047	5.9825	6.8489	3.3986	5.2705	6.1915	2.1519	7.6088	8.3410	2.1548	7.0772	8.0855	1.0847	8.0746
C20	4.3284	4.7722	5.1186	5.0596	2.8041	5.8908	4.8245	2.4192	5.5038	6.3902	2.4138	6.8664	6.0055	1.3932	6.5400	7.3214	1.3955	7.1592	7.1592		5.9825	3.9497	3.4047	5.2705	6.8489	3.3986	7.6088	6.1915	2.1519	7.0772	8.3410	2.1548	8.0746	8.0855	1.0847
H21	2.7557	3.6574	2.1439	2.5033	3.6341	1.0845	2.8165	3.7286	3.3890	3.0405	4.8846	2.1601	3.5448	5.0142	3.8721	3.7308	5.9257	3.4047	3.9497	5.9825		3.1377	3.1377	4.2822	3.4743	5.2435	2.4851	4.2479	5.4582	4.9569	4.5221	6.8956	4.3024	4.8423	6.9821
H22	2.7557	3.6574	3.6341	2.1439	2.5033	3.7286	1.0845	2.8165	4.8846	3.3890	3.0405	5.0142	2.1601	3.5448	5.9257	3.8721	3.7308	5.9825	3.4047	3.9497	3.1377		3.1377	5.2435	4.2822	3.4743	5.4582	2.4851	4.2479	6.8956	4.9569	4.5221	6.9821	4.3024	4.8423
H23	2.7557	3.6574	2.5033	3.6341	2.1439	2.8165	3.7286	1.0845	3.0405	4.8846	3.3890	3.5448	5.0142	2.1601	3.7308	5.9257	3.8721	3.9497	5.9825	3.4047	3.1377	3.1377		3.4743	5.2435	4.2822	4.2479	5.4582	2.4851	4.5221	6.8956	4.9569	4.8423	6.9821	4.3024
H24	2.6941	2.4723	2.1504	4.1291	3.1648	3.3916	5.2095	3.5714	1.0863	4.6895	4.0247	3.8661	6.4804	4.6492	2.1517	6.0691	5.0026	3.3986	6.8489	5.2705	4.2822	5.2435	3.4743		4.2818	4.2818	4.9511	7.3454	5.2806	2.4762	6.6897	5.8275	4.2958	7.9173	6.2326
H25	2.6941	2.4723	3.1648	2.1504	4.1291	3.5714	3.3916	5.2095	4.0247	1.0863	4.6895	4.6492	3.8661	6.4804	5.0026	2.1517	6.0691	5.2705	3.3986	6.8489	3.4743	4.2822	5.2435	4.2818		4.2818	5.2806	4.9511	7.3454	5.8275	2.4762	6.6897	6.2326	4.2958	7.9173
H26	2.6941	2.4723	4.1291	3.1648	2.1504	5.2095	3.5714	3.3916	4.6895	4.0247	1.0863	6.4804	4.6492	3.8661	6.0691	5.0026	2.1517	6.8489	5.2705	3.3986	5.2435	3.4743	4.2822	4.2818	4.2818		7.3454	5.2806	4.9511	6.6897	5.8275	2.4762	7.9173	6.2326	4.2958
H27	4.7055	5.4379	3.4016	4.8845	5.4984	2.1503	5.2872	5.2048	3.8649	5.1964	6.8771	1.0850	5.9273	6.3928	3.3953	5.8515	7.8150	2.1519	6.1915	7.6088	2.4851	5.4582	4.2479	4.9511	5.2806	7.3454		6.5183	6.5183	4.2943	6.3945	8.8588	2.4816	6.9420	8.5326
H28	4.7055	5.4379	5.4984	3.4016	4.8845	5.2048	2.1503	5.2872	6.8771	3.8649	5.1964	6.3928	1.0850	5.9273	7.8150	3.3953	5.8515	7.6088	2.1519	6.1915	4.2479	2.4851	5.4582	7.3454	4.9511	5.2806	6.5183		6.5183	8.8588	4.2943	6.3945	8.5326	2.4816	6.9420
H29	4.7055	5.4379	4.8845	5.4984	3.4016	5.2872	5.2048	2.1503	5.1964	6.8771	3.8649	5.9273	6.3928	1.0850	5.8515	7.8150	3.3953	6.1915	7.6088	2.1519	5.4582	4.2479	2.4851	5.2806	7.3454	4.9511	6.5183	6.5183		6.3945	8.8588	4.2943	6.9420	8.5326	2.4816
H30	4.6674	4.7131	3.4063	5.8825	5.2059	3.8726	6.8701	5.1090	2.1494	6.2944	6.2982	3.3955	8.0364	6.1297	1.0849	7.5505	7.1480	2.1548	8.3410	7.0772	4.9569	6.8956	4.5221	2.4762	5.8275	6.6897	4.2943	8.8588	6.3945		8.0607	8.0607	2.4849	9.3458	7.9475
H31	4.6674	4.7131	5.2059	3.4063	5.8825	5.1090	3.8726	6.8701	6.2982	2.1494	6.2944	6.1297	3.3955	8.0364	7.1480	1.0849	7.5505	7.0772	2.1548	8.3410	4.5221	4.9569	6.8956	6.6897	2.4762	5.8275	6.3945	4.2943	8.8588	8.0607		8.0607	7.9475	2.4849	9.3458
H32	4.6674	4.7131	5.8825	5.2059	3.4063	6.8701	5.1090	3.8726	6.2944	6.2982	2.1494	8.0364	6.1297	3.3955	7.5505	7.1480	1.0849	8.3410	7.0772	2.1548	6.8956	4.5221	4.9569	5.8275	6.6897	2.4762	8.8588	6.3945	4.2943	8.0607	8.0607		9.3458	7.9475	2.4849
H33	5.4130	5.8345	3.8888	6.1716	6.1054	3.4026	6.9045	5.7707	3.3977	6.4980	7.4370	2.1536	7.8245	6.8721	2.1554	7.4710	8.3190	1.0847	8.0855	8.0746	4.3024	6.9821	4.8423	4.2958	6.2326	7.9173	2.4816	8.5326	6.9420	2.4849	7.9475	9.3458		8.9550	8.9550
H34	5.4130	5.8345	6.1054	3.8888	6.1716	5.7707	3.4026	6.9045	7.4370	3.3977	6.4980	6.8721	2.1536	7.8245	8.3190	2.1554	7.4710	8.0746	1.0847	8.0855	4.8423	4.3024	6.9821	7.9173	4.2958	6.2326	6.9420	2.4816	8.5326	9.3458	2.4849	7.9475	8.9550		8.9550
H35	5.4130	5.8345	6.1716	6.1054	3.8888	6.9045	5.7707	3.4026	6.4980	7.4370	3.3977	7.8245	6.8721	2.1536	7.4710	8.3190	2.1554	8.0855	8.0746	1.0847	6.9821	4.8423	4.3024	6.2326	7.9173	4.2958	8.5326	6.9420	2.4816	7.9475	9.3458	2.4849	8.9550	8.9550

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.113	C1	C3	C9	118.830
C1	C4	C7	122.113	C1	C4	C10	118.830
C1	C5	C8	122.113	C1	C5	C11	118.830
H2	C1	C3	107.429	H2	C1	C4	107.429
H2	C1	C5	107.429	C3	C1	C4	111.434
C3	C1	C5	111.434	C3	C6	C12	120.323
C3	C6	H21	119.051	C3	C9	C15	120.713
C3	C9	H24	119.267	C4	C1	C5	111.434
C4	C7	C13	120.323	C4	C7	H22	119.051
C4	C10	C16	120.713	C4	C10	H25	119.267
C5	C8	C14	120.323	C5	C8	H23	119.051
C5	C11	C17	120.713	C5	C11	H26	119.267
C6	C3	C9	119.025	C6	C12	C18	120.323
C6	C12	H27	119.661	C7	C4	C10	119.025
C7	C13	C19	120.323	C7	C13	H28	119.661
C8	C5	C11	119.025	C8	C14	C20	120.323
C8	C14	H29	119.661	C9	C15	C18	119.991
C9	C15	H30	119.906	C10	C16	C19	119.991
C10	C16	H31	119.906	C11	C17	C20	119.991
C11	C17	H32	119.906	C12	C5	H21	26.795
C12	C18	C15	119.624	C12	C18	H33	120.201
C13	C7	H22	120.622	C13	C19	C16	119.624
C13	C19	H34	120.201	C14	C8	H23	120.622
C14	C20	C17	119.624	C14	C20	H35	120.201
C15	C9	H24	120.017	C15	C18	H33	120.175
C16	C10	H25	120.017	C16	C19	H34	120.175
C17	C11	H26	120.017	C17	C20	H35	120.175
C18	C12	H27	120.015	C18	C15	H30	120.102
C19	C13	H28	120.015	C19	C16	H31	120.103
C20	C14	H29	120.015	C20	C17	H32	120.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	H	0.247
3	C	0.027
4	C	0.027
5	C	0.027
6	C	-0.223
7	C	-0.223
8	C	-0.223
9	C	-0.201
10	C	-0.201
11	C	-0.201
12	C	-0.223
13	C	-0.223
14	C	-0.223
15	C	-0.223
16	C	-0.223
17	C	-0.223
18	C	-0.224
19	C	-0.224
20	C	-0.224
21	H	0.245
22	H	0.245
23	H	0.245
24	H	0.222
25	H	0.222
26	H	0.222
27	H	0.223
28	H	0.223
29	H	0.223
30	H	0.222
31	H	0.222
32	H	0.222
33	H	0.221
34	H	0.221
35	H	0.221

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	-0.023	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.831	0.000	0.000
y	0.000	-104.831	0.000
z	0.000	0.000	-105.384

Traceless
	x	y	z
x	0.276	0.000	0.000
y	0.000	0.276	0.000
z	0.000	0.000	-0.553

Polar
3z²-r²	-1.105
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	27.706	-0.000	0.000
y	-0.000	27.706	0.000
z	0.000	0.000	20.377

<r²> (average value of r²) Å²

<r²>	1377.893
(<r²>)^1/2	37.120

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)