CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-733.373651
Energy at 298.15K
HF Energy	-733.373651
Nuclear repulsion energy	1285.786455

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3110	2.30
2	A	3226	3100	26.55
3	A	3217	3093	17.26
4	A	3207	3083	0.00
5	A	3197	3073	5.07
6	A	3051	2933	9.02
7	A	1697	1631	0.00
8	A	1670	1605	2.36
9	A	1541	1482	1.00
10	A	1491	1433	11.45
11	A	1392	1338	0.00
12	A	1330	1279	1.92
13	A	1203	1157	0.18
14	A	1197	1151	0.39
15	A	1171	1126	0.01
16	A	1116	1072	13.25
17	A	1069	1028	0.22
18	A	1018	979	0.04
19	A	1015	976	0.01
20	A	996	957	0.05
21	A	946	909	0.72
22	A	868	835	0.01
23	A	838	805	2.93
24	A	749	720	19.14
25	A	720	692	23.67
26	A	672	645	4.04
27	A	627	602	0.46
28	A	477	458	2.52
29	A	416	400	0.02
30	A	274	263	0.05
31	A	226	217	0.35
32	A	113	109	0.30
33	A	49	47	0.00
34	E	3235	3110	26.33
34	E	3235	3110	26.53
35	E	3226	3100	15.74
35	E	3226	3100	15.53
36	E	3217	3092	6.51
36	E	3217	3092	6.47
37	E	3207	3082	0.01
37	E	3207	3082	0.01
38	E	3197	3073	5.94
38	E	3197	3073	5.95
39	E	1692	1626	11.25
39	E	1692	1626	11.26
40	E	1675	1610	0.43
40	E	1675	1610	0.42
41	E	1543	1483	20.92
41	E	1543	1483	20.89
42	E	1497	1439	5.75
42	E	1497	1439	5.75
43	E	1403	1349	1.68
43	E	1403	1349	1.66
44	E	1347	1295	0.16
44	E	1347	1295	0.14
45	E	1292	1242	2.55
45	E	1292	1242	2.48
46	E	1219	1172	1.29
46	E	1219	1172	1.29
47	E	1196	1150	1.68
47	E	1196	1150	1.63
48	E	1171	1126	0.02
48	E	1171	1126	0.02
49	E	1113	1070	0.74
49	E	1113	1070	0.76
50	E	1072	1030	7.62
50	E	1072	1030	7.66
51	E	1019	979	2.31
51	E	1019	979	2.31
52	E	1015	976	0.01
52	E	1015	976	0.01
53	E	995	956	0.02
53	E	995	956	0.02
54	E	945	908	1.71
54	E	945	908	1.68
55	E	890	855	0.97
55	E	890	855	0.93
56	E	866	833	0.02
56	E	866	833	0.02
57	E	776	746	15.08
57	E	776	746	15.09
58	E	720	692	31.86
58	E	720	692	31.80
59	E	631	607	3.22
59	E	631	607	3.22
60	E	615	591	12.60
60	E	615	591	12.56
61	E	505	485	2.98
61	E	505	485	2.99
62	E	413	397	0.19
62	E	413	397	0.19
63	E	312	300	0.50
63	E	312	300	0.50
64	E	237	228	0.53
64	E	237	228	0.53
65	E	75	72	0.14
65	E	75	72	0.14
66	E	40	39	0.03
66	E	40	39	0.03

Unscaled Zero Point Vibrational Energy (zpe) 64359.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 61862.1 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 B1B95/cc-pVDZ

A	B	C
0.01304	0.01304	0.00757

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.727
H2	0.000	0.000	1.828
C3	0.000	1.463	0.317
C4	1.267	-0.731	0.317
C5	-1.267	-0.731	0.317
C6	0.712	1.949	-0.779
C7	1.332	-1.591	-0.779
C8	-2.044	-0.357	-0.779
C9	-0.780	2.358	1.055
C10	2.432	-0.504	1.055
C11	-1.652	-1.854	1.055
C12	0.642	3.296	-1.129
C13	2.533	-2.204	-1.129
C14	-3.175	-1.092	-1.129
C15	-0.849	3.701	0.711
C16	3.629	-1.115	0.711
C17	-2.780	-2.586	0.711
C18	-0.137	4.175	-0.387
C19	3.684	-1.969	-0.387
C20	-3.547	-2.206	-0.387
H21	1.336	1.269	-1.359
H22	0.431	-1.792	-1.359
H23	-1.767	0.523	-1.359
H24	-1.344	1.989	1.913
H25	2.395	0.169	1.913
H26	-1.051	-2.159	1.913
H27	1.207	3.658	-1.987
H28	2.564	-2.874	-1.987
H29	-3.771	-0.784	-1.987
H30	-1.459	4.382	1.304
H31	4.524	-0.927	1.304
H32	-3.065	-3.455	1.304
H33	-0.187	5.229	-0.660
H34	4.622	-2.453	-0.660
H35	-4.435	-2.776	-0.660

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	1.5193	1.5193	1.5193	2.5637	2.5637	2.5637	2.5047	2.5047	2.5047	3.8361	3.8361	3.8361	3.7967	3.7967	3.7967	4.3235	4.3235	4.3235	2.7832	2.7832	2.7832	2.6777	2.6777	2.6777	4.7121	4.7121	4.7121	4.6540	4.6540	4.6540	5.4130	5.4130	5.4130
H2	1.1006		2.1031	2.1031	2.1031	3.3315	3.3315	3.3315	2.6006	2.6006	2.6006	4.4734	4.4734	4.4734	3.9575	3.9575	3.9575	4.7283	4.7283	4.7283	3.6809	3.6809	3.6809	2.4023	2.4023	2.4023	5.4212	5.4212	5.4212	4.6478	4.6478	4.6478	5.7935	5.7935	5.7935
C3	1.5193	2.1031		2.5337	2.5337	1.3942	3.5073	2.9481	1.3976	3.2132	3.7782	2.4206	4.6849	4.3239	2.4256	4.4690	4.9269	2.8056	5.0840	5.1519	2.1517	3.6858	2.6104	2.1520	3.1554	4.0947	3.4033	5.5402	4.9576	3.4092	5.2109	5.8778	3.8951	6.1357	6.2123
C4	1.5193	2.1031	2.5337		2.5337	2.9481	1.3942	3.5073	3.7782	1.3976	3.2132	4.3239	2.4206	4.6849	4.9269	2.4256	4.4690	5.1519	2.8056	5.0840	2.6104	2.1517	3.6858	4.0947	2.1520	3.1554	4.9576	3.4033	5.5402	5.8778	3.4092	5.2109	6.2123	3.8951	6.1357
C5	1.5193	2.1031	2.5337	2.5337		3.5073	2.9481	1.3942	3.2132	3.7782	1.3976	4.6849	4.3239	2.4206	4.4690	4.9269	2.4256	5.0840	5.1519	2.8056	3.6858	2.6104	2.1517	3.1554	4.0947	2.1520	5.5402	4.9576	3.4033	5.2109	5.8778	3.4092	6.1357	6.2123	3.8951
C6	2.5637	3.3315	1.3942	2.9481	3.5073		3.5939	3.5939	2.3990	3.5117	4.8387	1.3932	4.5476	4.9477	2.7796	4.4848	5.9143	2.4150	4.9330	5.9636	1.0897	3.7957	2.9187	3.3875	3.6389	5.2177	2.1508	5.3058	5.3880	3.8693	5.2092	6.9139	3.4032	5.8882	6.9882
C7	2.5637	3.3315	3.5073	1.3942	2.9481	3.5939		3.5939	4.8387	2.3990	3.5117	4.9477	1.3932	4.5476	5.9143	2.7796	4.4848	5.9636	2.4150	4.9330	2.9187	1.0897	3.7957	5.2177	3.3875	3.6389	5.3880	2.1508	5.3058	6.9139	3.8693	5.2092	6.9882	3.4032	5.8882
C8	2.5637	3.3315	2.9481	3.5073	1.3942	3.5939	3.5939		3.5117	4.8387	2.3990	4.5476	4.9477	1.3932	4.4848	5.9143	2.7796	4.9330	5.9636	2.4150	3.7957	2.9187	1.0897	3.6389	5.2177	3.3875	5.3058	5.3880	2.1508	5.2092	6.9139	3.8693	5.8882	6.9882	3.4032
C9	2.5047	2.6006	1.3976	3.7782	3.2132	2.3990	4.8387	3.5117		4.3010	4.3010	2.7690	6.0453	4.7333	1.3880	5.6227	5.3438	2.4074	6.3816	5.5291	3.3892	4.9506	3.1887	1.0911	3.9499	4.6050	3.8588	6.9143	5.2983	2.1495	6.2434	6.2504	3.3965	7.4334	6.5314
C10	2.5047	2.6006	3.2132	1.3976	3.7782	3.5117	2.3990	4.8387	4.3010		4.3010	4.7333	2.7690	6.0453	5.3438	1.3880	5.6227	5.5291	2.4074	6.3816	3.1887	3.3892	4.9506	4.6050	1.0911	3.9499	5.2983	3.8588	6.9143	6.2504	2.1495	6.2434	6.5314	3.3965	7.4334
C11	2.5047	2.6006	3.7782	3.2132	1.3976	4.8387	3.5117	2.3990	4.3010	4.3010		6.0453	4.7333	2.7690	5.6227	5.3438	1.3880	6.3816	5.5291	2.4074	4.9506	3.1887	3.3892	3.9499	4.6050	1.0911	6.9143	5.2983	3.8588	6.2434	6.2504	2.1495	7.4334	6.5314	3.3965
C12	3.8361	4.4734	2.4206	4.3239	4.6849	1.3932	4.9477	4.5476	2.7690	4.7333	6.0453		5.8153	5.8153	2.4023	5.6356	7.0485	1.3895	6.1254	6.9549	2.1544	5.0969	3.6805	3.8601	4.7007	6.4702	1.0899	6.5191	6.0707	3.3928	6.2303	8.0759	2.1550	7.0073	7.9284
C13	3.8361	4.4734	4.6849	2.4206	4.3239	4.5476	1.3932	4.9477	6.0453	2.7690	4.7333	5.8153		5.8153	7.0485	2.4023	5.6356	6.9549	1.3895	6.1254	3.6805	2.1544	5.0969	6.4702	3.8601	4.7007	6.0707	1.0899	6.5191	8.0759	3.3928	6.2303	7.9284	2.1550	7.0073
C14	3.8361	4.4734	4.3239	4.6849	2.4206	4.9477	4.5476	1.3932	4.7333	6.0453	2.7690	5.8153	5.8153		5.6356	7.0485	2.4023	6.1254	6.9549	1.3895	5.0969	3.6805	2.1544	4.7007	6.4702	3.8601	6.5191	6.0707	1.0899	6.2303	8.0759	3.3928	7.0073	7.9284	2.1550
C15	3.7967	3.9575	2.4256	4.9269	4.4690	2.7796	5.9143	4.4848	1.3880	5.3438	5.6227	2.4023	7.0485	5.6356		6.5760	6.5760	1.3920	7.3417	6.5862	3.8692	6.0072	3.9020	2.1489	4.9434	5.9845	3.3925	7.8841	5.9939	1.0898	7.1159	7.5138	2.1574	8.3470	7.5289
C16	3.7967	3.9575	4.4690	2.4256	4.9269	4.4848	2.7796	5.9143	5.6227	1.3880	5.3438	5.6356	2.4023	7.0485	6.5760		6.5760	6.5862	1.3920	7.3417	3.9020	3.8692	6.0072	5.9845	2.1489	4.9434	5.9939	3.3925	7.8841	7.5138	1.0898	7.1159	7.5289	2.1574	8.3470
C17	3.7967	3.9575	4.9269	4.4690	2.4256	5.9143	4.4848	2.7796	5.3438	5.6227	1.3880	7.0485	5.6356	2.4023	6.5760	6.5760		7.3417	6.5862	1.3920	6.0072	3.9020	3.8692	4.9434	5.9845	2.1489	7.8841	5.9939	3.3925	7.1159	7.5138	1.0898	8.3470	7.5289	2.1574
C18	4.3235	4.7283	2.8056	5.1519	5.0840	2.4150	5.9636	4.9330	2.4074	5.5291	6.3816	1.3895	6.9549	6.1254	1.3920	6.5862	7.3417		7.2357	7.2357	3.4001	6.0723	4.1162	3.3947	5.2677	6.8002	2.1529	7.7171	6.3528	2.1563	7.1147	8.3454	1.0896	8.1642	8.1772
C19	4.3235	4.7283	5.0840	2.8056	5.1519	4.9330	2.4150	5.9636	6.3816	2.4074	5.5291	6.1254	1.3895	6.9549	7.3417	1.3920	6.5862	7.2357		7.2357	4.1162	3.4001	6.0723	6.8002	3.3947	5.2677	6.3528	2.1529	7.7171	8.3454	2.1563	7.1147	8.1772	1.0896	8.1642
C20	4.3235	4.7283	5.1519	5.0840	2.8056	5.9636	4.9330	2.4150	5.5291	6.3816	2.4074	6.9549	6.1254	1.3895	6.5862	7.3417	1.3920	7.2357	7.2357		6.0723	4.1162	3.4001	5.2677	6.8002	3.3947	7.7171	6.3528	2.1529	7.1147	8.3454	2.1563	8.1642	8.1772	1.0896
H21	2.7832	3.6809	2.1517	2.6104	3.6858	1.0897	2.9187	3.7957	3.3892	3.1887	4.9506	2.1544	3.6805	5.0969	3.8692	3.9020	6.0072	3.4001	4.1162	6.0723		3.1919	3.1919	4.2901	3.6102	5.3057	2.4734	4.3670	5.5404	4.9589	4.6983	6.9837	4.2997	5.0136	7.0823
H22	2.7832	3.6809	3.6858	2.1517	2.6104	3.7957	1.0897	2.9187	4.9506	3.3892	3.1887	5.0969	2.1544	3.6805	6.0072	3.8692	3.9020	6.0723	3.4001	4.1162	3.1919		3.1919	5.3057	4.2901	3.6102	5.5404	2.4734	4.3670	6.9837	4.9589	4.6983	7.0823	4.2997	5.0136
H23	2.7832	3.6809	2.6104	3.6858	2.1517	2.9187	3.7957	1.0897	3.1887	4.9506	3.3892	3.6805	5.0969	2.1544	3.9020	6.0072	3.8692	4.1162	6.0723	3.4001	3.1919	3.1919		3.6102	5.3057	4.2901	4.3670	5.5404	2.4734	4.6983	6.9837	4.9589	5.0136	7.0823	4.2997
H24	2.6777	2.4023	2.1520	4.0947	3.1554	3.3875	5.2177	3.6389	1.0911	4.6050	3.9499	3.8601	6.4702	4.7007	2.1489	5.9845	4.9434	3.3947	6.8002	5.2677	4.2901	5.3057	3.6102		4.1583	4.1583	4.9499	7.3579	5.3658	2.4712	6.5811	5.7419	4.2958	7.8703	6.2357
H25	2.6777	2.4023	3.1554	2.1520	4.0947	3.6389	3.3875	5.2177	3.9499	1.0911	4.6050	4.7007	3.8601	6.4702	4.9434	2.1489	5.9845	5.2677	3.3947	6.8002	3.6102	4.2901	5.3057	4.1583		4.1583	5.3658	4.9499	7.3579	5.7419	2.4712	6.5811	6.2357	4.2958	7.8703
H26	2.6777	2.4023	4.0947	3.1554	2.1520	5.2177	3.6389	3.3875	4.6050	3.9499	1.0911	6.4702	4.7007	3.8601	5.9845	4.9434	2.1489	6.8002	5.2677	3.3947	5.3057	3.6102	4.2901	4.1583	4.1583		7.3579	5.3658	4.9499	6.5811	5.7419	2.4712	7.8703	6.2357	4.2958
H27	4.7121	5.4212	3.4033	4.9576	5.5402	2.1508	5.3880	5.3058	3.8588	5.2983	6.9143	1.0899	6.0707	6.5191	3.3925	5.9939	7.8841	2.1529	6.3528	7.7171	2.4734	5.5404	4.3670	4.9499	5.3658	7.3579		6.6717	6.6717	4.2969	6.5463	8.9256	2.4843	7.1248	8.6597
H28	4.7121	5.4212	5.5402	3.4033	4.9576	5.3058	2.1508	5.3880	6.9143	3.8588	5.2983	6.5191	1.0899	6.0707	7.8841	3.3925	5.9939	7.7171	2.1529	6.3528	4.3670	2.4734	5.5404	7.3579	4.9499	5.3658	6.6717		6.6717	8.9256	4.2969	6.5463	8.6597	2.4843	7.1248
H29	4.7121	5.4212	4.9576	5.5402	3.4033	5.3880	5.3058	2.1508	5.2983	6.9143	3.8588	6.0707	6.5191	1.0899	5.9939	7.8841	3.3925	6.3528	7.7171	2.1529	5.5404	4.3670	2.4734	5.3658	7.3579	4.9499	6.6717	6.6717		6.5463	8.9256	4.2969	7.1248	8.6597	2.4843
H30	4.6540	4.6478	3.4092	5.8778	5.2109	3.8693	6.9139	5.2092	2.1495	6.2504	6.2434	3.3928	8.0759	6.2303	1.0898	7.5138	7.1159	2.1563	8.3454	7.1147	4.9589	6.9837	4.6983	2.4712	5.7419	6.5811	4.2969	8.9256	6.5463		7.9989	7.9989	2.4889	9.3565	7.9963
H31	4.6540	4.6478	5.2109	3.4092	5.8778	5.2092	3.8693	6.9139	6.2434	2.1495	6.2504	6.2303	3.3928	8.0759	7.1159	1.0898	7.5138	7.1147	2.1563	8.3454	4.6983	4.9589	6.9837	6.5811	2.4712	5.7419	6.5463	4.2969	8.9256	7.9989		7.9989	7.9963	2.4889	9.3565
H32	4.6540	4.6478	5.8778	5.2109	3.4092	6.9139	5.2092	3.8693	6.2504	6.2434	2.1495	8.0759	6.2303	3.3928	7.5138	7.1159	1.0898	8.3454	7.1147	2.1563	6.9837	4.6983	4.9589	5.7419	6.5811	2.4712	8.9256	6.5463	4.2969	7.9989	7.9989		9.3565	7.9963	2.4889
H33	5.4130	5.7935	3.8951	6.2123	6.1357	3.4032	6.9882	5.8882	3.3965	6.5314	7.4334	2.1550	7.9284	7.0073	2.1574	7.5289	8.3470	1.0896	8.1772	8.1642	4.2997	7.0823	5.0136	4.2958	6.2357	7.8703	2.4843	8.6597	7.1248	2.4889	7.9963	9.3565		9.0625	9.0625
H34	5.4130	5.7935	6.1357	3.8951	6.2123	5.8882	3.4032	6.9882	7.4334	3.3965	6.5314	7.0073	2.1550	7.9284	8.3470	2.1574	7.5289	8.1642	1.0896	8.1772	5.0136	4.2997	7.0823	7.8703	4.2958	6.2357	7.1248	2.4843	8.6597	9.3565	2.4889	7.9963	9.0625		9.0625
H35	5.4130	5.7935	6.2123	6.1357	3.8951	6.9882	5.8882	3.4032	6.5314	7.4334	3.3965	7.9284	7.0073	2.1550	7.5289	8.3470	2.1574	8.1772	8.1642	1.0896	7.0823	5.0136	4.2997	6.2357	7.8703	4.2958	8.6597	7.1248	2.4843	7.9963	9.3565	2.4889	9.0625	9.0625

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.218	C1	C3	C9	118.281
C1	C4	C7	123.218	C1	C4	C10	118.281
C1	C5	C8	123.218	C1	C5	C11	118.281
H2	C1	C3	105.669	H2	C1	C4	105.669
H2	C1	C5	105.669	C3	C1	C4	112.991
C3	C1	C5	112.991	C3	C6	C12	120.555
C3	C6	H21	119.557	C3	C9	C15	121.099
C3	C9	H24	119.196	C4	C1	C5	112.991
C4	C7	C13	120.555	C4	C7	H22	119.557
C4	C10	C16	121.099	C4	C10	H25	119.196
C5	C8	C14	120.555	C5	C8	H23	119.557
C5	C11	C17	121.099	C5	C11	H26	119.196
C6	C3	C9	118.481	C6	C12	C18	120.423
C6	C12	H27	119.535	C7	C4	C10	118.481
C7	C13	C19	120.423	C7	C13	H28	119.535
C8	C5	C11	118.481	C8	C14	C20	120.423
C8	C14	H29	119.535	C9	C15	C18	119.987
C9	C15	H30	119.858	C10	C16	C19	119.987
C10	C16	H31	119.858	C11	C17	C20	119.987
C11	C17	H32	119.858	C12	C5	H21	26.554
C12	C18	C15	119.455	C12	C18	H33	120.265
C13	C7	H22	119.886	C13	C19	C16	119.455
C13	C19	H34	120.265	C14	C8	H23	119.886
C14	C20	C17	119.455	C14	C20	H35	120.265
C15	C9	H24	119.704	C15	C18	H33	120.280
C16	C10	H25	119.705	C16	C19	H34	120.280
C17	C11	H26	119.705	C17	C20	H35	120.280
C18	C12	H27	120.041	C18	C15	H30	120.155
C19	C13	H28	120.041	C19	C16	H31	120.155
C20	C14	H29	120.041	C20	C17	H32	120.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.077
2	H	-0.002
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	0.021
7	C	0.021
8	C	0.021
9	C	0.040
10	C	0.040
11	C	0.040
12	C	0.022
13	C	0.022
14	C	0.022
15	C	0.021
16	C	0.021
17	C	0.021
18	C	0.013
19	C	0.013
20	C	0.013
21	H	-0.011
22	H	-0.011
23	H	-0.011
24	H	-0.020
25	H	-0.020
26	H	-0.020
27	H	-0.009
28	H	-0.009
29	H	-0.009
30	H	-0.009
31	H	-0.009
32	H	-0.009
33	H	-0.012
34	H	-0.012
35	H	-0.012

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	-105.373	0.000	0.000
y	0.000	-105.373	0.000
z	0.000	0.000	-105.314

Traceless
	x	y	z
x	-0.029	0.000	0.000
y	0.000	-0.029	0.000
z	0.000	0.000	0.059

Polar
3z²-r²	0.118
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	31.242	0.008	0.000
y	0.008	31.252	0.000
z	0.000	0.000	23.430

<r²> (average value of r²) Å²

<r²>	1396.164
(<r²>)^1/2	37.365

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)