CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-733.405775
Energy at 298.15K
HF Energy	-733.405775
Nuclear repulsion energy	1284.237253

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3100	11.19
2	A	3138	3093	7.53
3	A	3127	3082	49.39
4	A	3117	3072	0.04
5	A	3109	3064	5.50
6	A	2973	2930	10.85
7	A	1609	1586	0.01
8	A	1584	1561	2.76
9	A	1497	1476	1.00
10	A	1450	1429	8.77
11	A	1337	1318	0.66
12	A	1314	1295	1.45
13	A	1186	1169	0.55
14	A	1168	1151	0.01
15	A	1165	1149	0.07
16	A	1087	1072	12.90
17	A	1033	1018	0.19
18	A	1004	990	0.11
19	A	942	929	0.03
20	A	927	914	0.03
21	A	900	887	0.96
22	A	830	818	0.00
23	A	814	802	1.75
24	A	725	714	26.24
25	A	686	676	34.53
26	A	655	646	1.60
27	A	624	615	0.77
28	A	461	454	3.30
29	A	401	395	0.01
30	A	269	265	0.10
31	A	209	206	0.33
32	A	78	77	0.23
33	A	39	38	0.00
34	E	3145	3099	17.05
34	E	3145	3099	17.08
35	E	3138	3093	37.83
35	E	3138	3093	37.81
36	E	3127	3082	12.78
36	E	3127	3082	12.77
37	E	3117	3072	0.58
37	E	3117	3072	0.58
38	E	3109	3064	6.18
38	E	3109	3064	6.17
39	E	1603	1579	14.17
39	E	1603	1579	14.17
40	E	1588	1565	0.69
40	E	1588	1565	0.69
41	E	1496	1474	21.51
41	E	1496	1474	21.51
42	E	1456	1435	3.65
42	E	1456	1435	3.66
43	E	1346	1326	0.95
43	E	1346	1326	0.95
44	E	1337	1318	0.75
44	E	1337	1318	0.75
45	E	1253	1235	2.29
45	E	1253	1235	2.28
46	E	1189	1172	1.76
46	E	1189	1172	1.77
47	E	1182	1165	0.46
47	E	1182	1165	0.47
48	E	1167	1150	0.06
48	E	1167	1150	0.06
49	E	1083	1067	0.65
49	E	1083	1067	0.65
50	E	1034	1019	10.18
50	E	1034	1019	10.17
51	E	1005	991	0.67
51	E	1005	991	0.68
52	E	941	927	0.10
52	E	941	927	0.10
53	E	927	913	0.04
53	E	927	913	0.04
54	E	899	886	2.03
54	E	899	886	2.03
55	E	859	847	0.89
55	E	859	847	0.89
56	E	828	816	0.06
56	E	828	816	0.06
57	E	740	730	25.69
57	E	740	730	25.69
58	E	683	673	36.20
58	E	683	673	36.20
59	E	628	619	1.94
59	E	628	619	1.94
60	E	607	598	12.37
60	E	607	598	12.37
61	E	489	482	4.40
61	E	489	482	4.40
62	E	396	391	0.24
62	E	396	391	0.24
63	E	294	290	0.65
63	E	294	290	0.65
64	E	228	224	0.54
64	E	228	224	0.53
65	E	58	57	0.14
65	E	58	57	0.14
66	E	9i	8i	0.05
66	E	9i	8i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62242.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 61345.9 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 B97D3/TZVP

A	B	C
0.01302	0.01302	0.00760

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
H2	0.000	0.000	1.877
C3	0.000	1.464	0.351
C4	1.268	-0.732	0.351
C5	-1.268	-0.732	0.351
C6	0.710	1.921	-0.764
C7	1.308	-1.575	-0.764
C8	-2.018	-0.346	-0.764
C9	-0.777	2.380	1.075
C10	2.449	-0.517	1.075
C11	-1.673	-1.863	1.075
C12	0.640	3.262	-1.151
C13	2.505	-2.185	-1.151
C14	-3.145	-1.077	-1.151
C15	-0.846	3.719	0.694
C16	3.643	-1.127	0.694
C17	-2.798	-2.592	0.694
C18	-0.137	4.165	-0.425
C19	3.675	-1.964	-0.425
C20	-3.539	-2.201	-0.425
H21	1.324	1.225	-1.328
H22	0.399	-1.759	-1.328
H23	-1.722	0.534	-1.328
H24	-1.339	2.033	1.940
H25	2.430	0.143	1.940
H26	-1.091	-2.176	1.940
H27	1.199	3.600	-2.021
H28	2.518	-2.839	-2.021
H29	-3.717	-0.762	-2.021
H30	-1.451	4.416	1.270
H31	4.549	-0.951	1.270
H32	-3.098	-3.464	1.270
H33	-0.187	5.209	-0.724
H34	4.605	-2.443	-0.724
H35	-4.418	-2.767	-0.724

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		1.0989	1.5255	1.5255	1.5255	2.5636	2.5636	2.5636	2.5209	2.5209	2.5209	3.8436	3.8436	3.8436	3.8148	3.8148	3.8148	4.3376	4.3376	4.3376	2.7731	2.7731	2.7731	2.6970	2.6970	2.6970	4.7155	4.7155	4.7155	4.6737	4.6737	4.6737	5.4250	5.4250	5.4250
H2	1.0989		2.1149	2.1149	2.1149	3.3420	3.3420	3.3420	2.6288	2.6288	2.6288	4.4968	4.4968	4.4968	3.9932	3.9932	3.9932	4.7610	4.7610	4.7610	3.6780	3.6780	3.6780	2.4348	2.4348	2.4348	5.4402	5.4402	5.4402	4.6873	4.6873	4.6873	5.8258	5.8258	5.8258
C3	1.5255	2.1149		2.5366	2.5366	1.3986	3.4922	2.9316	1.4016	3.2326	3.7935	2.4286	4.6747	4.3134	2.4321	4.4843	4.9395	2.8133	5.0860	5.1537	2.1521	3.6565	2.5794	2.1539	3.1895	4.1190	3.4099	5.5214	4.9400	3.4143	5.2322	5.8938	3.9008	6.1343	6.2111
C4	1.5255	2.1149	2.5366		2.5366	2.9316	1.3986	3.4922	3.7935	1.4016	3.2326	4.3134	2.4286	4.6747	4.9395	2.4321	4.4843	5.1537	2.8133	5.0860	2.5794	2.1521	3.6565	4.1190	2.1539	3.1895	4.9400	3.4099	5.5214	5.8938	3.4143	5.2322	6.2111	3.9008	6.1343
C5	1.5255	2.1149	2.5366	2.5366		3.4922	2.9316	1.3986	3.2326	3.7935	1.4016	4.6747	4.3134	2.4286	4.4843	4.9395	2.4321	5.0860	5.1537	2.8133	3.6565	2.5794	2.1521	3.1895	4.1190	2.1539	5.5214	4.9400	3.4099	5.2322	5.8938	3.4143	6.1343	6.2111	3.9008
C6	2.5636	3.3420	1.3986	2.9316	3.4922		3.5468	3.5468	2.4087	3.5143	4.8344	1.3977	4.4979	4.8983	2.7890	4.4745	5.8986	2.4226	4.8992	5.9291	1.0864	3.7356	2.8561	3.3943	3.6644	5.2284	2.1541	5.2442	5.3270	3.8767	5.2083	6.9021	3.4089	5.8492	6.9475
C7	2.5636	3.3420	3.4922	1.3986	2.9316	3.5468		3.5468	4.8344	2.4087	3.5143	4.8983	1.3977	4.4979	5.8986	2.7890	4.4745	5.9292	2.4226	4.8992	2.8561	1.0864	3.7356	5.2284	3.3943	3.6644	5.3270	2.1541	5.2442	6.9021	3.8767	5.2083	6.9475	3.4089	5.8492
C8	2.5636	3.3420	2.9316	3.4922	1.3986	3.5468	3.5468		3.5143	4.8344	2.4087	4.4979	4.8983	1.3977	4.4745	5.8986	2.7890	4.8992	5.9292	2.4226	3.7356	2.8561	1.0864	3.6644	5.2284	3.3943	5.2442	5.3270	2.1541	5.2083	6.9021	3.8767	5.8492	6.9475	3.4089
C9	2.5209	2.6288	1.4016	3.7935	3.2326	2.4087	4.8344	3.5143		4.3360	4.3360	2.7823	6.0468	4.7445	1.3939	5.6553	5.3802	2.4179	6.3986	5.5553	3.3945	4.9280	3.1742	1.0886	4.0040	4.6478	3.8700	6.9046	5.3010	2.1533	6.2850	6.2914	3.4045	7.4469	6.5560
C10	2.5209	2.6288	3.2326	1.4016	3.7935	3.5143	2.4087	4.8344	4.3360		4.3360	4.7445	2.7823	6.0468	5.3802	1.3939	5.6553	5.5553	2.4179	6.3986	3.1742	3.3945	4.9280	4.6478	1.0886	4.0040	5.3010	3.8700	6.9046	6.2914	2.1533	6.2850	6.5560	3.4045	7.4469
C11	2.5209	2.6288	3.7935	3.2326	1.4016	4.8344	3.5143	2.4087	4.3360	4.3360		6.0468	4.7445	2.7823	5.6553	5.3802	1.3939	6.3986	5.5553	2.4179	4.9280	3.1742	3.3945	4.0040	4.6478	1.0886	6.9046	5.3010	3.8700	6.2850	6.2914	2.1533	7.4469	6.5560	3.4045
C12	3.8436	4.4968	2.4286	4.3134	4.6747	1.3977	4.8983	4.4979	2.7823	4.7445	6.0468		5.7574	5.7574	2.4128	5.6293	7.0349	1.3954	6.0870	6.9161	2.1563	5.0296	3.6128	3.8709	4.7417	6.4901	1.0878	6.4419	5.9944	3.4008	6.2366	8.0672	2.1585	6.9603	7.8809
C13	3.8436	4.4968	4.6747	2.4286	4.3134	4.4979	1.3977	4.8983	6.0468	2.7823	4.7445	5.7574		5.7574	7.0349	2.4128	5.6293	6.9161	1.3954	6.0870	3.6128	2.1563	5.0296	6.4901	3.8709	4.7417	5.9944	1.0878	6.4419	8.0672	3.4008	6.2366	7.8809	2.1585	6.9603
C14	3.8436	4.4968	4.3134	4.6747	2.4286	4.8983	4.4979	1.3977	4.7445	6.0468	2.7823	5.7574	5.7574		5.6293	7.0349	2.4128	6.0870	6.9161	1.3954	5.0296	3.6128	2.1563	4.7417	6.4901	3.8709	6.4419	5.9944	1.0878	6.2366	8.0672	3.4008	6.9603	7.8809	2.1585
C15	3.8148	3.9932	2.4321	4.9395	4.4843	2.7890	5.8986	4.4745	1.3939	5.3802	5.6553	2.4128	7.0349	5.6293		6.6058	6.6058	1.3977	7.3478	6.5993	3.8754	5.9702	3.8731	2.1540	5.0065	6.0301	3.4009	7.8542	5.9745	1.0878	7.1587	7.5502	2.1602	8.3478	7.5390
C16	3.8148	3.9932	4.4843	2.4321	4.9395	4.4745	2.7890	5.8986	5.6553	1.3939	5.3802	5.6293	2.4128	7.0349	6.6058		6.6058	6.5993	1.3977	7.3478	3.8731	3.8754	5.9702	6.0301	2.1540	5.0065	5.9745	3.4009	7.8542	7.5503	1.0878	7.1587	7.5390	2.1602	8.3478
C17	3.8148	3.9932	4.9395	4.4843	2.4321	5.8986	4.4745	2.7890	5.3802	5.6553	1.3939	7.0349	5.6293	2.4128	6.6058	6.6058		7.3478	6.5993	1.3977	5.9702	3.8731	3.8754	5.0065	6.0301	2.1540	7.8542	5.9745	3.4009	7.1587	7.5502	1.0878	8.3478	7.5390	2.1602
C18	4.3376	4.7610	2.8133	5.1537	5.0860	2.4226	5.9292	4.8992	2.4179	5.5553	6.3986	1.3954	6.9161	6.0870	1.3977	6.5993	7.3478		7.2181	7.2181	3.4054	6.0163	4.0637	3.4038	5.3249	6.8346	2.1566	7.6582	6.2962	2.1592	7.1421	8.3578	1.0875	8.1387	8.1527
C19	4.3376	4.7610	5.0860	2.8133	5.1537	4.8992	2.4226	5.9292	6.3986	2.4179	5.5553	6.0870	1.3954	6.9161	7.3478	1.3977	6.5993	7.2181		7.2181	4.0637	3.4054	6.0163	6.8346	3.4038	5.3249	6.2962	2.1566	7.6582	8.3578	2.1592	7.1421	8.1527	1.0875	8.1387
C20	4.3376	4.7610	5.1537	5.0860	2.8133	5.9291	4.8992	2.4226	5.5553	6.3986	2.4179	6.9161	6.0870	1.3954	6.5993	7.3478	1.3977	7.2181	7.2181		6.0163	4.0637	3.4054	5.3249	6.8346	3.4038	7.6582	6.2962	2.1566	7.1421	8.3578	2.1592	8.1387	8.1527	1.0875
H21	2.7731	3.6780	2.1521	2.5794	3.6565	1.0864	2.8561	3.7356	3.3945	3.1742	4.9280	2.1563	3.6128	5.0296	3.8754	3.8731	5.9702	3.4054	4.0637	6.0163		3.1236	3.1236	4.2925	3.6157	5.2986	2.4778	4.2913	5.4626	4.9631	4.6785	6.9493	4.3042	4.9577	7.0188
H22	2.7731	3.6780	3.6565	2.1521	2.5794	3.7356	1.0864	2.8561	4.9280	3.3945	3.1742	5.0296	2.1563	3.6128	5.9702	3.8754	3.8731	6.0163	3.4054	4.0637	3.1236		3.1236	5.2986	4.2925	3.6157	5.4626	2.4778	4.2913	6.9493	4.9631	4.6785	7.0188	4.3043	4.9577
H23	2.7731	3.6780	2.5794	3.6565	2.1521	2.8561	3.7356	1.0864	3.1742	4.9280	3.3945	3.6128	5.0296	2.1563	3.8731	5.9702	3.8754	4.0637	6.0163	3.4054	3.1236	3.1236		3.6157	5.2986	4.2925	4.2913	5.4626	2.4778	4.6785	6.9493	4.9631	4.9577	7.0188	4.3042
H24	2.6970	2.4348	2.1539	4.1190	3.1895	3.3943	5.2284	3.6644	1.0886	4.6478	4.0040	3.8709	6.4901	4.7417	2.1540	6.0301	5.0065	3.4038	6.8346	5.3249	4.2925	5.2986	3.6157		4.2158	4.2158	4.9586	7.3686	5.3994	2.4779	6.6352	5.8104	4.3031	7.9030	6.2936
H25	2.6970	2.4348	3.1895	2.1539	4.1190	3.6644	3.3943	5.2284	4.0040	1.0886	4.6478	4.7417	3.8709	6.4901	5.0065	2.1540	6.0301	5.3249	3.4038	6.8346	3.6157	4.2925	5.2986	4.2158		4.2158	5.3994	4.9586	7.3686	5.8104	2.4779	6.6352	6.2936	4.3031	7.9030
H26	2.6970	2.4348	4.1190	3.1895	2.1539	5.2284	3.6644	3.3943	4.6478	4.0040	1.0886	6.4901	4.7417	3.8709	6.0301	5.0065	2.1540	6.8346	5.3249	3.4038	5.2986	3.6157	4.2925	4.2158	4.2158		7.3686	5.3994	4.9586	6.6352	5.8104	2.4779	7.9030	6.2936	4.3031
H27	4.7155	5.4402	3.4099	4.9400	5.5214	2.1541	5.3270	5.2442	3.8700	5.3010	6.9046	1.0878	5.9944	6.4419	3.4009	5.9745	7.8542	2.1566	6.2962	7.6582	2.4778	5.4626	4.2913	4.9586	5.3994	7.3686		6.5725	6.5725	4.3031	6.5399	8.8998	2.4883	7.0569	8.5889
H28	4.7155	5.4402	5.5214	3.4099	4.9400	5.2442	2.1541	5.3270	6.9046	3.8700	5.3010	6.4419	1.0878	5.9944	7.8542	3.4009	5.9745	7.6582	2.1566	6.2962	4.2913	2.4778	5.4626	7.3686	4.9586	5.3994	6.5725		6.5725	8.8998	4.3031	6.5399	8.5889	2.4883	7.0569
H29	4.7155	5.4402	4.9400	5.5214	3.4099	5.3270	5.2442	2.1541	5.3010	6.9046	3.8700	5.9944	6.4419	1.0878	5.9745	7.8542	3.4009	6.2962	7.6582	2.1566	5.4626	4.2913	2.4778	5.3994	7.3686	4.9586	6.5725	6.5725		6.5399	8.8998	4.3031	7.0569	8.5889	2.4883
H30	4.6737	4.6873	3.4143	5.8938	5.2322	3.8767	6.9021	5.2083	2.1533	6.2914	6.2850	3.4008	8.0672	6.2366	1.0878	7.5503	7.1587	2.1592	8.3578	7.1421	4.9631	6.9493	4.6785	2.4779	5.8104	6.6352	4.3031	8.8998	6.5399		8.0502	8.0502	2.4909	9.3641	8.0226
H31	4.6737	4.6873	5.2322	3.4143	5.8938	5.2083	3.8767	6.9021	6.2850	2.1533	6.2914	6.2366	3.4008	8.0672	7.1587	1.0878	7.5502	7.1421	2.1592	8.3578	4.6785	4.9631	6.9493	6.6352	2.4779	5.8104	6.5399	4.3031	8.8998	8.0502		8.0502	8.0226	2.4909	9.3641
H32	4.6737	4.6873	5.8938	5.2322	3.4143	6.9021	5.2083	3.8767	6.2914	6.2850	2.1533	8.0672	6.2366	3.4008	7.5502	7.1587	1.0878	8.3578	7.1421	2.1592	6.9493	4.6785	4.9631	5.8104	6.6352	2.4779	8.8998	6.5399	4.3031	8.0502	8.0502		9.3641	8.0226	2.4909
H33	5.4250	5.8258	3.9008	6.2111	6.1343	3.4089	6.9475	5.8492	3.4045	6.5560	7.4469	2.1585	7.8809	6.9603	2.1602	7.5390	8.3478	1.0875	8.1527	8.1387	4.3042	7.0188	4.9577	4.3031	6.2936	7.9030	2.4883	8.5889	7.0569	2.4909	8.0226	9.3641		9.0287	9.0287
H34	5.4250	5.8258	6.1343	3.9008	6.2111	5.8492	3.4089	6.9475	7.4469	3.4045	6.5560	6.9603	2.1585	7.8809	8.3478	2.1602	7.5390	8.1387	1.0875	8.1527	4.9577	4.3043	7.0188	7.9030	4.3031	6.2936	7.0569	2.4883	8.5889	9.3641	2.4909	8.0226	9.0287		9.0287
H35	5.4250	5.8258	6.2111	6.1343	3.9008	6.9475	5.8492	3.4089	6.5560	7.4469	3.4045	7.8809	6.9603	2.1585	7.5390	8.3478	2.1602	8.1527	8.1387	1.0875	7.0188	4.9577	4.3042	6.2936	7.9030	4.3031	8.5889	7.0569	2.4883	8.0226	9.3641	2.4909	9.0287	9.0287

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.439	C1	C3	C9	118.848
C1	C4	C7	122.439	C1	C4	C10	118.848
C1	C5	C8	122.439	C1	C5	C11	118.848
H2	C1	C3	106.254	H2	C1	C4	106.254
H2	C1	C5	106.254	C3	C1	C4	112.488
C3	C1	C5	112.488	C3	C6	C12	120.580
C3	C6	H21	119.478	C3	C9	C15	120.913
C3	C9	H24	119.215	C4	C1	C5	112.488
C4	C7	C13	120.580	C4	C7	H22	119.478
C4	C10	C16	120.913	C4	C10	H25	119.215
C5	C8	C14	120.580	C5	C8	H23	119.478
C5	C11	C17	120.913	C5	C11	H26	119.215
C6	C3	C9	118.675	C6	C12	C18	120.308
C6	C12	H27	119.633	C7	C4	C10	118.675
C7	C13	C19	120.308	C7	C13	H28	119.633
C8	C5	C11	118.675	C8	C14	C20	120.308
C8	C14	H29	119.632	C9	C15	C18	120.022
C9	C15	H30	119.870	C10	C16	C19	120.022
C10	C16	H31	119.870	C11	C17	C20	120.022
C11	C17	H32	119.870	C12	C5	H21	26.579
C12	C18	C15	119.501	C12	C18	H33	120.268
C13	C7	H22	119.941	C13	C19	C16	119.501
C13	C19	H34	120.268	C14	C8	H23	119.941
C14	C20	C17	119.501	C14	C20	H35	120.268
C15	C9	H24	119.869	C15	C18	H33	120.230
C16	C10	H25	119.869	C16	C19	H34	120.230
C17	C11	H26	119.869	C17	C20	H35	120.230
C18	C12	H27	120.059	C18	C15	H30	120.108
C19	C13	H28	120.059	C19	C16	H31	120.108
C20	C14	H29	120.059	C20	C17	H32	120.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.193
2	H	0.180
3	C	-0.017
4	C	-0.017
5	C	-0.017
6	C	-0.024
7	C	-0.024
8	C	-0.024
9	C	-0.138
10	C	-0.138
11	C	-0.138
12	C	-0.092
13	C	-0.092
14	C	-0.092
15	C	-0.074
16	C	-0.074
17	C	-0.074
18	C	-0.073
19	C	-0.073
20	C	-0.073
21	H	0.105
22	H	0.105
23	H	0.105
24	H	0.079
25	H	0.079
26	H	0.079
27	H	0.078
28	H	0.078
29	H	0.078
30	H	0.078
31	H	0.078
32	H	0.078
33	H	0.081
34	H	0.081
35	H	0.081

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	0.036	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.357	0.000	0.000
y	0.000	-107.357	0.000
z	0.000	0.000	-106.537

Traceless
	x	y	z
x	-0.410	0.000	0.000
y	0.000	-0.410	0.000
z	0.000	0.000	0.821

Polar
3z²-r²	1.641
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	34.472	-0.000	-0.000
y	-0.000	34.474	-0.001
z	-0.000	-0.001	26.209

<r²> (average value of r²) Å²

<r²>	1395.845
(<r²>)^1/2	37.361

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)