CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-733.381649
Energy at 298.15K
HF Energy	-733.381649
Nuclear repulsion energy	1282.343163

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3082	7.83
2	A	3214	3075	16.95
3	A	3204	3065	41.24
4	A	3194	3055	0.05
5	A	3185	3047	5.83
6	A	3035	2904	10.54
7	A	1678	1605	0.00
8	A	1652	1580	3.05
9	A	1545	1478	1.18
10	A	1495	1430	11.46
11	A	1376	1317	0.37
12	A	1347	1289	2.05
13	A	1216	1163	0.37
14	A	1196	1144	0.00
15	A	1191	1140	0.05
16	A	1118	1070	11.62
17	A	1063	1017	0.15
18	A	1018	974	0.06
19	A	998	955	0.06
20	A	975	932	0.00
21	A	936	895	1.12
22	A	864	826	0.00
23	A	836	799	2.91
24	A	747	715	26.22
25	A	716	685	20.64
26	A	673	644	3.00
27	A	630	603	0.41
28	A	477	456	2.12
29	A	417	399	0.01
30	A	270	258	0.08
31	A	214	204	0.45
32	A	90	86	0.20
33	A	44	43	0.00
34	E	3221	3081	24.58
34	E	3221	3081	24.57
35	E	3213	3074	29.48
35	E	3213	3074	29.48
36	E	3203	3065	10.46
36	E	3203	3065	10.46
37	E	3193	3055	0.24
37	E	3193	3055	0.24
38	E	3184	3046	6.02
38	E	3184	3046	6.02
39	E	1672	1600	11.33
39	E	1672	1600	11.33
40	E	1656	1584	0.58
40	E	1656	1584	0.58
41	E	1545	1478	22.56
41	E	1545	1478	22.56
42	E	1502	1437	4.78
42	E	1502	1437	4.78
43	E	1387	1327	1.98
43	E	1387	1327	1.98
44	E	1370	1311	0.15
44	E	1370	1311	0.15
45	E	1293	1237	3.18
45	E	1293	1237	3.18
46	E	1224	1171	0.90
46	E	1224	1171	0.90
47	E	1213	1160	1.63
47	E	1213	1160	1.63
48	E	1192	1140	0.04
48	E	1192	1140	0.04
49	E	1114	1066	0.55
49	E	1114	1066	0.55
50	E	1066	1019	7.59
50	E	1066	1019	7.59
51	E	1018	974	2.17
51	E	1018	974	2.17
52	E	997	954	0.07
52	E	997	954	0.07
53	E	973	931	0.04
53	E	973	931	0.04
54	E	935	894	1.82
54	E	935	894	1.82
55	E	882	844	0.88
55	E	882	844	0.88
56	E	861	824	0.01
56	E	861	824	0.01
57	E	771	738	21.40
57	E	771	738	21.40
58	E	716	685	34.60
58	E	716	685	34.60
59	E	634	606	3.00
59	E	634	606	3.00
60	E	616	589	13.99
60	E	616	589	13.99
61	E	504	482	2.96
61	E	504	482	2.96
62	E	413	395	0.23
62	E	413	395	0.23
63	E	299	286	0.58
63	E	299	286	0.58
64	E	233	223	0.67
64	E	233	223	0.67
65	E	64	61	0.10
65	E	64	61	0.10
66	E	29	28	0.06
66	E	29	28	0.06

Unscaled Zero Point Vibrational Energy (zpe) 64106.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 61330.7 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 B3PW91/6-31G*

A	B	C
0.01293	0.01293	0.00755

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
H2	0.000	0.000	1.838
C3	0.000	1.469	0.323
C4	1.272	-0.734	0.323
C5	-1.272	-0.734	0.323
C6	0.692	1.937	-0.797
C7	1.332	-1.568	-0.797
C8	-2.024	-0.370	-0.797
C9	-0.742	2.385	1.079
C10	2.437	-0.550	1.079
C11	-1.694	-1.835	1.079
C12	0.639	3.285	-1.154
C13	2.526	-2.196	-1.154
C14	-3.165	-1.089	-1.154
C15	-0.794	3.731	0.728
C16	3.628	-1.177	0.728
C17	-2.834	-2.553	0.728
C18	-0.102	4.187	-0.394
C19	3.677	-2.005	-0.394
C20	-3.575	-2.182	-0.394
H21	1.286	1.246	-1.389
H22	0.436	-1.736	-1.389
H23	-1.722	0.491	-1.389
H24	-1.289	2.035	1.953
H25	2.407	0.099	1.953
H26	-1.118	-2.134	1.953
H27	1.186	3.630	-2.028
H28	2.551	-2.843	-2.028
H29	-3.737	-0.788	-2.028
H30	-1.373	4.425	1.332
H31	4.519	-1.024	1.332
H32	-3.146	-3.401	1.332
H33	-0.138	5.237	-0.670
H34	4.605	-2.499	-0.670
H35	-4.467	-2.738	-0.670

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		1.0993	1.5266	1.5266	1.5266	2.5675	2.5675	2.5675	2.5210	2.5210	2.5210	3.8455	3.8455	3.8455	3.8142	3.8142	3.8142	4.3385	4.3385	4.3385	2.7808	2.7808	2.7808	2.6973	2.6973	2.6973	4.7166	4.7166	4.7166	4.6709	4.6709	4.6709	5.4255	5.4255	5.4255
H2	1.0993		2.1102	2.1102	2.1102	3.3433	3.3433	3.3433	2.6107	2.6107	2.6107	4.4899	4.4899	4.4899	3.9726	3.9726	3.9726	4.7458	4.7458	4.7458	3.6904	3.6904	3.6904	2.4114	2.4114	2.4114	5.4350	5.4350	5.4350	4.6606	4.6606	4.6606	5.8089	5.8089	5.8089
C3	1.5266	2.1102		2.5441	2.5441	1.3977	3.5001	2.9548	1.4007	3.2533	3.7895	2.4274	4.6900	4.3294	2.4310	4.5086	4.9365	2.8127	5.1088	5.1595	2.1526	3.6600	2.6178	2.1535	3.2133	4.1090	3.4074	5.5341	4.9587	3.4119	5.2581	5.8850	3.8998	6.1593	6.2160
C4	1.5266	2.1102	2.5441		2.5442	2.9548	1.3977	3.5001	3.7895	1.4007	3.2533	4.3294	2.4274	4.6900	4.9365	2.4310	4.5086	5.1595	2.8127	5.1088	2.6178	2.1526	3.6600	4.1090	2.1535	3.2133	4.9587	3.4074	5.5341	5.8850	3.4119	5.2581	6.2160	3.8998	6.1593
C5	1.5266	2.1102	2.5441	2.5442		3.5001	2.9548	1.3977	3.2533	3.7895	1.4007	4.6900	4.3294	2.4274	4.5086	4.9365	2.4310	5.1088	5.1595	2.8127	3.6600	2.6178	2.1526	3.2133	4.1090	2.1535	5.5341	4.9587	3.4074	5.2581	5.8850	3.4119	6.1593	6.2160	3.8998
C6	2.5675	3.3433	1.3977	2.9548	3.5001		3.5632	3.5632	2.4038	3.5709	4.8424	1.3956	4.5363	4.9155	2.7838	4.5440	5.9092	2.4190	4.9611	5.9441	1.0867	3.7300	2.8756	3.3906	3.7262	5.2356	2.1510	5.2745	5.3440	3.8711	5.2863	6.9111	3.4052	5.9169	6.9634
C7	2.5675	3.3433	3.5001	1.3977	2.9548	3.5632		3.5632	4.8424	2.4038	3.5709	4.9155	1.3956	4.5363	5.9092	2.7838	4.5440	5.9441	2.4190	4.9611	2.8756	1.0867	3.7300	5.2356	3.3906	3.7262	5.3440	2.1510	5.2745	6.9111	3.8711	5.2863	6.9634	3.4052	5.9169
C8	2.5675	3.3433	2.9548	3.5001	1.3977	3.5632	3.5632		3.5709	4.8424	2.4038	4.5363	4.9155	1.3956	4.5440	5.9092	2.7838	4.9611	5.9441	2.4190	3.7300	2.8756	1.0867	3.7262	5.2356	3.3906	5.2745	5.3440	2.1510	5.2863	6.9111	3.8711	5.9169	6.9634	3.4052
C9	2.5210	2.6107	1.4007	3.7895	3.2533	2.4038	4.8424	3.5709		4.3265	4.3265	2.7765	6.0546	4.7884	1.3916	5.6491	5.3744	2.4139	6.4008	5.5723	3.3915	4.9464	3.2619	1.0885	3.9882	4.6177	3.8638	6.9160	5.3567	2.1501	6.2736	6.2709	3.4004	7.4504	6.5714
C10	2.5210	2.6107	3.2533	1.4007	3.7895	3.5709	2.4038	4.8424	4.3265		4.3265	4.7884	2.7765	6.0546	5.3743	1.3916	5.6491	5.5723	2.4139	6.4008	3.2619	3.3915	4.9464	4.6177	1.0885	3.9882	5.3567	3.8638	6.9160	6.2709	2.1501	6.2736	6.5714	3.4004	7.4504
C11	2.5210	2.6107	3.7895	3.2533	1.4007	4.8424	3.5709	2.4038	4.3265	4.3265		6.0546	4.7885	2.7765	5.6491	5.3744	1.3916	6.4008	5.5723	2.4139	4.9464	3.2619	3.3915	3.9882	4.6177	1.0885	6.9160	5.3567	3.8638	6.2736	6.2709	2.1501	7.4504	6.5714	3.4004
C12	3.8455	4.4899	2.4274	4.3294	4.6900	1.3956	4.9155	4.5363	2.7765	4.7884	6.0546		5.7973	5.7973	2.4074	5.6913	7.0493	1.3926	6.1474	6.9444	2.1524	5.0315	3.6662	3.8650	4.7890	6.4892	1.0874	6.4786	6.0421	3.3956	6.3087	8.0761	2.1561	7.0300	7.9114
C13	3.8455	4.4899	4.6900	2.4274	4.3294	4.5363	1.3956	4.9155	6.0546	2.7765	4.7885	5.7973		5.7973	7.0493	2.4074	5.6913	6.9444	1.3926	6.1474	3.6662	2.1524	5.0315	6.4892	3.8650	4.7890	6.0421	1.0874	6.4786	8.0761	3.3956	6.3087	7.9114	2.1561	7.0300
C14	3.8455	4.4899	4.3294	4.6900	2.4274	4.9155	4.5363	1.3956	4.7884	6.0546	2.7765	5.7973	5.7973		5.6913	7.0493	2.4074	6.1474	6.9444	1.3926	5.0315	3.6662	2.1524	4.7890	6.4892	3.8650	6.4786	6.0421	1.0874	6.3087	8.0761	3.3956	7.0300	7.9114	2.1561
C15	3.8142	3.9726	2.4310	4.9365	4.5086	2.7838	5.9092	4.5440	1.3916	5.3743	5.6491	2.4074	7.0493	5.6913		6.6063	6.6063	1.3950	7.3582	6.6291	3.8704	5.9901	3.9796	2.1497	4.9937	5.9996	3.3956	7.8736	6.0557	1.0874	7.1549	7.5339	2.1578	8.3614	7.5689
C16	3.8142	3.9726	4.5086	2.4310	4.9365	4.5440	2.7838	5.9092	5.6491	1.3916	5.3744	5.6913	2.4074	7.0493	6.6063		6.6063	6.6291	1.3950	7.3582	3.9796	3.8704	5.9901	5.9996	2.1497	4.9937	6.0557	3.3956	7.8736	7.5339	1.0874	7.1549	7.5689	2.1578	8.3614
C17	3.8142	3.9726	4.9365	4.5086	2.4310	5.9092	4.5440	2.7838	5.3744	5.6491	1.3916	7.0493	5.6913	2.4074	6.6063	6.6063		7.3582	6.6291	1.3950	5.9901	3.9796	3.8704	4.9937	5.9996	2.1497	7.8736	6.0557	3.3956	7.1550	7.5339	1.0874	8.3614	7.5689	2.1578
C18	4.3385	4.7458	2.8127	5.1595	5.1088	2.4190	5.9441	4.9611	2.4139	5.5723	6.4008	1.3926	6.9444	6.1474	1.3950	6.6291	7.3582		7.2535	7.2535	3.4004	6.0300	4.1560	3.3983	5.3399	6.8181	2.1542	7.6889	6.3738	2.1569	7.1748	8.3559	1.0871	8.1811	8.1901
C19	4.3385	4.7458	5.1088	2.8127	5.1595	4.9611	2.4190	5.9441	6.4008	2.4139	5.5723	6.1474	1.3926	6.9444	7.3582	1.3950	6.6291	7.2535		7.2535	4.1560	3.4004	6.0300	6.8181	3.3983	5.3399	6.3738	2.1542	7.6889	8.3559	2.1569	7.1748	8.1901	1.0871	8.1811
C20	4.3385	4.7458	5.1595	5.1088	2.8127	5.9441	4.9611	2.4190	5.5723	6.4008	2.4139	6.9444	6.1474	1.3926	6.6291	7.3582	1.3950	7.2535	7.2535		6.0300	4.1560	3.4004	5.3399	6.8181	3.3983	7.6889	6.3738	2.1542	7.1748	8.3559	2.1569	8.1811	8.1901	1.0871
H21	2.7808	3.6904	2.1526	2.6178	3.6600	1.0867	2.8756	3.7300	3.3915	3.2619	4.9464	2.1524	3.6662	5.0315	3.8704	3.9796	5.9901	3.4004	4.1560	6.0300		3.1011	3.1011	4.2917	3.7066	5.3259	2.4708	4.3273	5.4566	4.9577	4.7963	6.9742	4.2983	5.0554	7.0343
H22	2.7808	3.6904	3.6600	2.1526	2.6178	3.7300	1.0867	2.8756	4.9464	3.3915	3.2619	5.0315	2.1524	3.6662	5.9901	3.8704	3.9796	6.0300	3.4004	4.1560	3.1011		3.1011	5.3259	4.2917	3.7066	5.4566	2.4708	4.3273	6.9742	4.9577	4.7963	7.0343	4.2983	5.0554
H23	2.7808	3.6904	2.6178	3.6600	2.1526	2.8756	3.7300	1.0867	3.2619	4.9464	3.3915	3.6662	5.0315	2.1524	3.9796	5.9901	3.8704	4.1560	6.0300	3.4004	3.1011	3.1011		3.7066	5.3259	4.2917	4.3273	5.4566	2.4708	4.7963	6.9742	4.9577	5.0554	7.0343	4.2983
H24	2.6973	2.4114	2.1535	4.1090	3.2133	3.3906	5.2356	3.7262	1.0885	4.6177	3.9882	3.8650	6.4892	4.7890	2.1497	5.9996	4.9937	3.3983	6.8181	5.3399	4.2917	5.3259	3.7066		4.1720	4.1720	4.9523	7.3746	5.4601	2.4709	6.5929	5.7781	4.2969	7.8851	6.3058
H25	2.6973	2.4114	3.2133	2.1535	4.1090	3.7262	3.3906	5.2356	3.9882	1.0885	4.6177	4.7890	3.8650	6.4892	4.9937	2.1497	5.9996	5.3399	3.3983	6.8181	3.7066	4.2917	5.3259	4.1720		4.1720	5.4601	4.9523	7.3746	5.7781	2.4709	6.5929	6.3058	4.2969	7.8851
H26	2.6973	2.4114	4.1090	3.2133	2.1535	5.2356	3.7262	3.3906	4.6177	3.9882	1.0885	6.4892	4.7890	3.8650	5.9996	4.9937	2.1497	6.8181	5.3399	3.3983	5.3259	3.7066	4.2917	4.1720	4.1720		7.3746	5.4601	4.9523	6.5929	5.7781	2.4709	7.8851	6.3058	4.2969
H27	4.7166	5.4350	3.4074	4.9587	5.5341	2.1510	5.3440	5.2745	3.8638	5.3567	6.9160	1.0874	6.0421	6.4786	3.3956	6.0557	7.8736	2.1542	6.3738	7.6889	2.4708	5.4566	4.3273	4.9523	5.4601	7.3746		6.6152	6.6152	4.2983	6.6374	8.9167	2.4863	7.1483	8.6233
H28	4.7166	5.4350	5.5341	3.4074	4.9587	5.2745	2.1510	5.3440	6.9160	3.8638	5.3567	6.4786	1.0874	6.0421	7.8736	3.3956	6.0557	7.6889	2.1542	6.3738	4.3273	2.4708	5.4566	7.3746	4.9523	5.4601	6.6152		6.6152	8.9167	4.2983	6.6374	8.6233	2.4863	7.1483
H29	4.7166	5.4350	4.9587	5.5341	3.4074	5.3440	5.2745	2.1510	5.3567	6.9160	3.8638	6.0421	6.4786	1.0874	6.0557	7.8736	3.3956	6.3738	7.6889	2.1542	5.4566	4.3273	2.4708	5.4601	7.3746	4.9523	6.6152	6.6152		6.6374	8.9167	4.2983	7.1483	8.6233	2.4863
H30	4.6709	4.6606	3.4119	5.8850	5.2581	3.8711	6.9111	5.2863	2.1501	6.2709	6.2736	3.3956	8.0761	6.3087	1.0874	7.5339	7.1550	2.1569	8.3559	7.1748	4.9577	6.9742	4.7963	2.4709	5.7781	6.5929	4.2983	8.9167	6.6374		8.0247	8.0247	2.4890	9.3641	8.0557
H31	4.6709	4.6606	5.2581	3.4119	5.8850	5.2863	3.8711	6.9111	6.2736	2.1501	6.2709	6.3087	3.3956	8.0761	7.1549	1.0874	7.5339	7.1748	2.1569	8.3559	4.7963	4.9577	6.9742	6.5929	2.4709	5.7781	6.6374	4.2983	8.9167	8.0247		8.0247	8.0557	2.4890	9.3641
H32	4.6709	4.6606	5.8850	5.2581	3.4119	6.9111	5.2863	3.8711	6.2709	6.2736	2.1501	8.0761	6.3087	3.3956	7.5339	7.1549	1.0874	8.3559	7.1748	2.1569	6.9742	4.7963	4.9577	5.7781	6.5929	2.4709	8.9167	6.6374	4.2983	8.0247	8.0247		9.3641	8.0557	2.4890
H33	5.4255	5.8089	3.8998	6.2160	6.1593	3.4052	6.9634	5.9169	3.4004	6.5714	7.4504	2.1561	7.9114	7.0300	2.1578	7.5689	8.3614	1.0871	8.1901	8.1811	4.2983	7.0343	5.0554	4.2969	6.3058	7.8851	2.4863	8.6233	7.1483	2.4890	8.0557	9.3641		9.0746	9.0746
H34	5.4255	5.8089	6.1593	3.8998	6.2160	5.9169	3.4052	6.9634	7.4504	3.4004	6.5714	7.0300	2.1561	7.9114	8.3614	2.1578	7.5689	8.1811	1.0871	8.1901	5.0554	4.2983	7.0343	7.8851	4.2969	6.3058	7.1483	2.4863	8.6233	9.3641	2.4890	8.0557	9.0746		9.0746
H35	5.4255	5.8089	6.2160	6.1593	3.8998	6.9634	5.9169	3.4052	6.5714	7.4504	3.4004	7.9114	7.0300	2.1561	7.5689	8.3614	2.1578	8.1901	8.1811	1.0871	7.0343	5.0554	4.2983	6.3058	7.8851	4.2969	8.6233	7.1483	2.4863	8.0557	9.3641	2.4890	9.0746	9.0746

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.743	C1	C3	C9	118.840
C1	C4	C7	122.743	C1	C4	C10	118.840
C1	C5	C8	122.743	C1	C5	C11	118.840
H2	C1	C3	105.804	H2	C1	C4	105.804
H2	C1	C5	105.804	C3	C1	C4	112.876
C3	C1	C5	112.876	C3	C6	C12	120.687
C3	C6	H21	119.579	C3	C9	C15	121.053
C3	C9	H24	119.270	C4	C1	C5	112.876
C4	C7	C13	120.687	C4	C7	H22	119.579
C4	C10	C16	121.053	C4	C10	H25	119.270
C5	C8	C14	120.687	C5	C8	H23	119.579
C5	C11	C17	121.053	C5	C11	H26	119.270
C6	C3	C9	118.408	C6	C12	C18	120.358
C6	C12	H27	119.548	C7	C4	C10	118.408
C7	C13	C19	120.358	C7	C13	H28	119.548
C8	C5	C11	118.408	C8	C14	C20	120.358
C8	C14	H29	119.548	C9	C15	C18	120.049
C9	C15	H30	119.796	C10	C16	C19	120.049
C10	C16	H31	119.796	C11	C17	C20	120.049
C11	C17	H32	119.796	C12	C5	H21	26.368
C12	C18	C15	119.445	C12	C18	H33	120.296
C13	C7	H22	119.731	C13	C19	C16	119.445
C13	C19	H34	120.296	C14	C8	H23	119.731
C14	C20	C17	119.445	C14	C20	H35	120.296
C15	C9	H24	119.677	C15	C18	H33	120.259
C16	C10	H25	119.677	C16	C19	H34	120.259
C17	C11	H26	119.677	C17	C20	H35	120.259
C18	C12	H27	120.093	C18	C15	H30	120.154
C19	C13	H28	120.093	C19	C16	H31	120.154
C20	C14	H29	120.093	C20	C17	H32	120.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	H	0.178
3	C	0.134
4	C	0.134
5	C	0.134
6	C	-0.205
7	C	-0.205
8	C	-0.205
9	C	-0.192
10	C	-0.192
11	C	-0.192
12	C	-0.168
13	C	-0.168
14	C	-0.168
15	C	-0.165
16	C	-0.165
17	C	-0.165
18	C	-0.162
19	C	-0.162
20	C	-0.162
21	H	0.176
22	H	0.176
23	H	0.176
24	H	0.161
25	H	0.161
26	H	0.161
27	H	0.163
28	H	0.163
29	H	0.163
30	H	0.162
31	H	0.162
32	H	0.162
33	H	0.161
34	H	0.161
35	H	0.161

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	0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-103.992	0.000	0.000
y	0.000	-103.992	0.000
z	0.000	0.000	-103.171

Traceless
	x	y	z
x	-0.411	0.000	0.000
y	0.000	-0.411	0.000
z	0.000	0.000	0.821

Polar
3z²-r²	1.643
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	29.753	0.000	0.000
y	0.000	29.753	0.000
z	0.000	0.000	22.772

<r²> (average value of r²) Å²

<r²>	1402.338
(<r²>)^1/2	37.448

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)