CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-732.935898
Energy at 298.15K
HF Energy	-732.935898
Nuclear repulsion energy	1280.450387

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3100	4.02
2	A	3112	3091	26.24
3	A	3104	3083	24.47
4	A	3095	3073	0.03
5	A	3085	3064	6.09
6	A	2947	2927	8.35
7	A	1604	1593	0.01
8	A	1579	1568	2.82
9	A	1482	1472	1.10
10	A	1436	1426	10.48
11	A	1339	1330	0.05
12	A	1302	1293	2.05
13	A	1170	1162	0.52
14	A	1157	1149	0.01
15	A	1147	1139	0.02
16	A	1079	1071	13.38
17	A	1028	1021	0.12
18	A	993	986	0.12
19	A	965	958	0.05
20	A	947	940	0.02
21	A	906	900	1.03
22	A	832	826	0.00
23	A	808	803	2.05
24	A	725	720	17.22
25	A	696	691	29.35
26	A	653	649	4.64
27	A	611	607	0.70
28	A	462	459	2.92
29	A	401	398	0.02
30	A	263	261	0.09
31	A	205	203	0.38
32	A	83	83	0.18
33	A	39	38	0.00
34	E	3121	3099	29.64
34	E	3121	3099	29.64
35	E	3112	3090	16.04
35	E	3112	3090	16.04
36	E	3104	3083	6.31
36	E	3104	3083	6.31
37	E	3094	3073	0.00
37	E	3094	3073	0.00
38	E	3085	3064	5.46
38	E	3085	3064	5.46
39	E	1597	1586	12.86
39	E	1597	1586	12.86
40	E	1583	1572	0.54
40	E	1583	1572	0.54
41	E	1481	1471	23.19
41	E	1481	1471	23.19
42	E	1441	1431	3.55
42	E	1441	1431	3.54
43	E	1349	1339	1.22
43	E	1349	1339	1.22
44	E	1317	1308	0.24
44	E	1317	1308	0.24
45	E	1232	1224	1.51
45	E	1232	1224	1.51
46	E	1175	1167	1.90
46	E	1175	1167	1.90
47	E	1166	1158	0.91
47	E	1166	1158	0.91
48	E	1147	1139	0.03
48	E	1147	1139	0.03
49	E	1074	1066	0.56
49	E	1074	1066	0.56
50	E	1029	1022	9.30
50	E	1029	1022	9.30
51	E	993	986	1.55
51	E	993	986	1.55
52	E	964	957	0.04
52	E	964	957	0.04
53	E	945	938	0.05
53	E	945	938	0.05
54	E	905	899	1.77
54	E	905	899	1.77
55	E	853	847	0.72
55	E	853	847	0.72
56	E	829	823	0.03
56	E	829	823	0.03
57	E	748	743	15.94
57	E	748	743	15.94
58	E	694	689	39.83
58	E	694	689	39.83
59	E	615	611	3.36
59	E	615	611	3.36
60	E	598	594	14.40
60	E	598	594	14.40
61	E	488	484	4.08
61	E	488	484	4.08
62	E	398	395	0.21
62	E	398	395	0.21
63	E	288	286	0.66
63	E	288	286	0.66
64	E	224	223	0.62
64	E	224	223	0.62
65	E	61	60	0.11
65	E	61	60	0.11
66	E	25	24	0.04
66	E	25	24	0.04

Unscaled Zero Point Vibrational Energy (zpe) 61919.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 61492.4 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.01289	0.01289	0.00755

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.752
H2	0.000	0.000	1.856
C3	0.000	1.470	0.333
C4	1.273	-0.735	0.333
C5	-1.273	-0.735	0.333
C6	0.683	1.930	-0.800
C7	1.330	-1.557	-0.800
C8	-2.013	-0.373	-0.800
C9	-0.730	2.396	1.093
C10	2.440	-0.566	1.093
C11	-1.710	-1.830	1.093
C12	0.631	3.277	-1.168
C13	2.522	-2.185	-1.168
C14	-3.154	-1.092	-1.168
C15	-0.781	3.742	0.731
C16	3.631	-1.195	0.731
C17	-2.850	-2.547	0.731
C18	-0.100	4.188	-0.405
C19	3.677	-2.007	-0.405
C20	-3.577	-2.181	-0.405
H21	1.272	1.230	-1.395
H22	0.429	-1.716	-1.395
H23	-1.701	0.486	-1.395
H24	-1.269	2.053	1.979
H25	2.412	0.072	1.979
H26	-1.143	-2.125	1.979
H27	1.172	3.615	-2.053
H28	2.545	-2.822	-2.053
H29	-3.717	-0.793	-2.053
H30	-1.351	4.446	1.339
H31	4.526	-1.053	1.339
H32	-3.174	-3.393	1.339
H33	-0.136	5.241	-0.689
H34	4.606	-2.503	-0.689
H35	-4.471	-2.738	-0.689

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		1.1034	1.5284	1.5284	1.5284	2.5689	2.5689	2.5689	2.5279	2.5279	2.5279	3.8503	3.8503	3.8503	3.8225	3.8225	3.8225	4.3461	4.3461	4.3461	2.7818	2.7818	2.7818	2.7073	2.7073	2.7073	4.7238	4.7238	4.7238	4.6833	4.6833	4.6833	5.4368	5.4368	5.4368
H2	1.1034		2.1164	2.1164	2.1164	3.3529	3.3529	3.3529	2.6185	2.6185	2.6185	4.5033	4.5033	4.5033	3.9844	3.9844	3.9844	4.7603	4.7603	4.7603	3.7005	3.7005	3.7005	2.4165	2.4165	2.4165	5.4519	5.4519	5.4519	4.6749	4.6749	4.6749	5.8273	5.8273	5.8273
C3	1.5284	2.1164		2.5455	2.5455	1.4004	3.4940	2.9546	1.4032	3.2671	3.7937	2.4325	4.6875	4.3312	2.4354	4.5211	4.9413	2.8184	5.1140	5.1637	2.1584	3.6492	2.6160	2.1588	3.2375	4.1160	3.4161	5.5310	4.9625	3.4198	5.2779	5.8936	3.9092	6.1678	6.2236
C4	1.5284	2.1164	2.5455		2.5455	2.9546	1.4004	3.4940	3.7937	1.4032	3.2671	4.3312	2.4325	4.6875	4.9413	2.4354	4.5211	5.1636	2.8184	5.1140	2.6160	2.1584	3.6492	4.1160	2.1588	3.2375	4.9625	3.4161	5.5310	5.8936	3.4198	5.2779	6.2236	3.9092	6.1678
C5	1.5284	2.1164	2.5455	2.5455		3.4940	2.9546	1.4004	3.2671	3.7937	1.4032	4.6875	4.3312	2.4325	4.5211	4.9413	2.4354	5.1140	5.1636	2.8184	3.6492	2.6160	2.1584	3.2375	4.1160	2.1588	5.5310	4.9625	3.4161	5.2779	5.8936	3.4198	6.1678	6.2236	3.9092
C6	2.5689	3.3529	1.4004	2.9546	3.4940		3.5456	3.5456	2.4077	3.5909	4.8422	1.3978	4.5222	4.8977	2.7876	4.5599	5.9050	2.4227	4.9615	5.9329	1.0908	3.7026	2.8496	3.3983	3.7631	5.2442	2.1567	5.2554	5.3238	3.8787	5.3136	6.9128	3.4125	5.9202	6.9541
C7	2.5689	3.3529	3.4940	1.4004	2.9546	3.5456		3.5456	4.8422	2.4077	3.5909	4.8977	1.3978	4.5222	5.9050	2.7876	4.5599	5.9329	2.4227	4.9615	2.8496	1.0908	3.7026	5.2442	3.3983	3.7631	5.3238	2.1567	5.2554	6.9128	3.8787	5.3136	6.9541	3.4125	5.9202
C8	2.5689	3.3529	2.9546	3.4940	1.4004	3.5456	3.5456		3.5909	4.8422	2.4077	4.5222	4.8977	1.3978	4.5599	5.9050	2.7876	4.9615	5.9329	2.4227	3.7026	2.8496	1.0908	3.7631	5.2442	3.3983	5.2554	5.3238	2.1567	5.3136	6.9128	3.8787	5.9202	6.9541	3.4125
C9	2.5279	2.6185	1.4032	3.7937	3.2671	2.4077	4.8422	3.5909		4.3385	4.3385	2.7821	6.0562	4.8113	1.3944	5.6607	5.3907	2.4189	6.4074	5.5940	3.3992	4.9437	3.2826	1.0925	4.0075	4.6259	3.8732	6.9179	5.3838	2.1557	6.2911	6.2885	3.4087	7.4600	6.5970
C10	2.5279	2.6185	3.2671	1.4032	3.7937	3.5909	2.4077	4.8422	4.3385		4.3385	4.8113	2.7821	6.0562	5.3907	1.3944	5.6607	5.5940	2.4189	6.4074	3.2826	3.3992	4.9437	4.6259	1.0925	4.0075	5.3838	3.8732	6.9179	6.2885	2.1557	6.2911	6.5970	3.4087	7.4600
C11	2.5279	2.6185	3.7937	3.2671	1.4032	4.8422	3.5909	2.4077	4.3385	4.3385		6.0562	4.8113	2.7821	5.6607	5.3907	1.3944	6.4074	5.5940	2.4189	4.9437	3.2826	3.3992	4.0075	4.6259	1.0925	6.9179	5.3838	3.8732	6.2911	6.2885	2.1557	7.4600	6.5970	3.4087
C12	3.8503	4.5033	2.4325	4.3312	4.6875	1.3978	4.8977	4.5222	2.7821	4.8113	6.0562		5.7804	5.7804	2.4115	5.7096	7.0460	1.3951	6.1467	6.9338	2.1572	5.0024	3.6438	3.8746	4.8317	6.4991	1.0912	6.4538	6.0210	3.4030	6.3404	8.0782	2.1616	7.0312	7.9017
C13	3.8503	4.5033	4.6875	2.4325	4.3312	4.5222	1.3978	4.8977	6.0562	2.7821	4.8113	5.7804		5.7804	7.0460	2.4115	5.7096	6.9338	1.3951	6.1467	3.6438	2.1572	5.0024	6.4991	3.8746	4.8317	6.0210	1.0912	6.4538	8.0782	3.4030	6.3404	7.9017	2.1616	7.0312
C14	3.8503	4.5033	4.3312	4.6875	2.4325	4.8977	4.5222	1.3978	4.8113	6.0562	2.7821	5.7804	5.7804		5.7096	7.0460	2.4115	6.1467	6.9338	1.3951	5.0024	3.6438	2.1572	4.8317	6.4991	3.8746	6.4538	6.0210	1.0912	6.3404	8.0782	3.4030	7.0312	7.9017	2.1616
C15	3.8225	3.9844	2.4354	4.9413	4.5211	2.7876	5.9050	4.5599	1.3944	5.3907	5.6607	2.4115	7.0460	5.7096		6.6206	6.6206	1.3975	7.3630	6.6471	3.8784	5.9808	3.9953	2.1560	5.0218	6.0093	3.4031	7.8678	6.0773	1.0911	7.1775	7.5499	2.1630	8.3685	7.5905
C16	3.8225	3.9844	4.5211	2.4354	4.9413	4.5599	2.7876	5.9050	5.6607	1.3944	5.3907	5.7096	2.4115	7.0460	6.6206		6.6206	6.6471	1.3975	7.3630	3.9953	3.8784	5.9808	6.0093	2.1560	5.0218	6.0773	3.4031	7.8678	7.5499	1.0911	7.1775	7.5905	2.1630	8.3685
C17	3.8225	3.9844	4.9413	4.5211	2.4354	5.9050	4.5599	2.7876	5.3907	5.6607	1.3944	7.0460	5.7096	2.4115	6.6206	6.6206		7.3630	6.6471	1.3975	5.9808	3.9953	3.8784	5.0218	6.0093	2.1560	7.8678	6.0773	3.4031	7.1775	7.5499	1.0911	8.3685	7.5905	2.1630
C18	4.3461	4.7603	2.8184	5.1636	5.1140	2.4227	5.9329	4.9615	2.4189	5.5940	6.4074	1.3951	6.9338	6.1467	1.3975	6.6471	7.3630		7.2558	7.2558	3.4077	6.0097	4.1524	3.4071	5.3791	6.8286	2.1594	7.6720	6.3721	2.1619	7.2046	8.3643	1.0908	8.1852	8.1943
C19	4.3461	4.7603	5.1140	2.8184	5.1636	4.9615	2.4227	5.9329	6.4074	2.4189	5.5940	6.1467	1.3951	6.9338	7.3630	1.3975	6.6471	7.2558		7.2558	4.1524	3.4077	6.0097	6.8286	3.4071	5.3791	6.3721	2.1594	7.6720	8.3643	2.1619	7.2046	8.1943	1.0908	8.1852
C20	4.3461	4.7603	5.1637	5.1140	2.8184	5.9329	4.9615	2.4227	5.5940	6.4074	2.4189	6.9338	6.1467	1.3951	6.6471	7.3630	1.3975	7.2558	7.2558		6.0097	4.1524	3.4077	5.3791	6.8286	3.4071	7.6720	6.3721	2.1594	7.2046	8.3643	2.1619	8.1852	8.1943	1.0908
H21	2.7818	3.7005	2.1584	2.6160	3.6492	1.0908	2.8496	3.7026	3.3992	3.2826	4.9437	2.1572	3.6438	5.0024	3.8784	3.9953	5.9808	3.4077	4.1524	6.0097		3.0638	3.0638	4.3028	3.7447	5.3358	2.4768	4.2983	5.4229	4.9694	4.8242	6.9721	4.3088	5.0547	7.0151
H22	2.7818	3.7005	3.6492	2.1584	2.6160	3.7026	1.0908	2.8496	4.9437	3.3992	3.2826	5.0024	2.1572	3.6438	5.9808	3.8784	3.9953	6.0097	3.4077	4.1524	3.0638		3.0638	5.3358	4.3028	3.7447	5.4229	2.4768	4.2983	6.9721	4.9694	4.8242	7.0151	4.3088	5.0547
H23	2.7818	3.7005	2.6160	3.6492	2.1584	2.8496	3.7026	1.0908	3.2826	4.9437	3.3992	3.6438	5.0024	2.1572	3.9953	5.9808	3.8784	4.1524	6.0097	3.4077	3.0638	3.0638		3.7447	5.3358	4.3028	4.2983	5.4229	2.4768	4.8242	6.9721	4.9694	5.0547	7.0151	4.3088
H24	2.7073	2.4165	2.1588	4.1160	3.2375	3.3983	5.2442	3.7631	1.0925	4.6259	4.0075	3.8746	6.4991	4.8317	2.1560	6.0093	5.0218	3.4071	6.8286	5.3791	4.3028	5.3358	3.7447		4.1800	4.1800	4.9657	7.3874	5.5091	2.4781	6.6052	5.8048	4.3086	7.8987	6.3499
H25	2.7073	2.4165	3.2375	2.1588	4.1160	3.7631	3.3983	5.2442	4.0075	1.0925	4.6259	4.8317	3.8746	6.4991	5.0218	2.1560	6.0093	5.3791	3.4071	6.8286	3.7447	4.3028	5.3358	4.1800		4.1800	5.5091	4.9657	7.3874	5.8048	2.4781	6.6052	6.3499	4.3086	7.8987
H26	2.7073	2.4165	4.1160	3.2375	2.1588	5.2442	3.7631	3.3983	4.6259	4.0075	1.0925	6.4991	4.8317	3.8746	6.0093	5.0218	2.1560	6.8286	5.3791	3.4071	5.3358	3.7447	4.3028	4.1800	4.1800		7.3874	5.5091	4.9657	6.6052	5.8048	2.4781	7.8987	6.3499	4.3086
H27	4.7238	5.4519	3.4161	4.9625	5.5310	2.1567	5.3238	5.2554	3.8732	5.3838	6.9179	1.0912	6.0210	6.4538	3.4031	6.0773	7.8678	2.1594	6.3721	7.6720	2.4768	5.4229	4.2983	4.9657	5.5091	7.3874		6.5825	6.5825	4.3087	6.6744	8.9170	2.4926	7.1475	8.6058
H28	4.7238	5.4519	5.5310	3.4161	4.9625	5.2554	2.1567	5.3238	6.9179	3.8732	5.3838	6.4538	1.0912	6.0210	7.8678	3.4031	6.0773	7.6720	2.1594	6.3721	4.2983	2.4768	5.4229	7.3874	4.9657	5.5091	6.5825		6.5825	8.9170	4.3087	6.6744	8.6058	2.4926	7.1475
H29	4.7238	5.4519	4.9625	5.5310	3.4161	5.3238	5.2554	2.1567	5.3838	6.9179	3.8732	6.0210	6.4538	1.0912	6.0773	7.8678	3.4031	6.3721	7.6720	2.1594	5.4229	4.2983	2.4768	5.5091	7.3874	4.9657	6.5825	6.5825		6.6744	8.9170	4.3087	7.1475	8.6058	2.4926
H30	4.6833	4.6749	3.4198	5.8936	5.2779	3.8787	6.9128	5.3136	2.1557	6.2885	6.2911	3.4030	8.0782	6.3404	1.0911	7.5499	7.1775	2.1619	8.3643	7.2046	4.9694	6.9721	4.8242	2.4781	5.8048	6.6052	4.3087	8.9170	6.6744		8.0477	8.0477	2.4946	9.3746	8.0900
H31	4.6833	4.6749	5.2779	3.4198	5.8936	5.3136	3.8787	6.9128	6.2911	2.1557	6.2885	6.3404	3.4030	8.0782	7.1775	1.0911	7.5499	7.2046	2.1619	8.3643	4.8242	4.9694	6.9721	6.6052	2.4781	5.8048	6.6744	4.3087	8.9170	8.0477		8.0477	8.0900	2.4946	9.3746
H32	4.6833	4.6749	5.8936	5.2779	3.4198	6.9128	5.3136	3.8787	6.2885	6.2911	2.1557	8.0782	6.3404	3.4030	7.5499	7.1775	1.0911	8.3643	7.2046	2.1619	6.9721	4.8242	4.9694	5.8048	6.6052	2.4781	8.9170	6.6744	4.3087	8.0477	8.0477		9.3746	8.0900	2.4946
H33	5.4368	5.8273	3.9092	6.2236	6.1678	3.4125	6.9541	5.9202	3.4087	6.5970	7.4600	2.1616	7.9017	7.0312	2.1630	7.5905	8.3685	1.0908	8.1943	8.1852	4.3088	7.0151	5.0547	4.3086	6.3499	7.8987	2.4926	8.6058	7.1475	2.4946	8.0900	9.3746		9.0799	9.0799
H34	5.4368	5.8273	6.1678	3.9092	6.2236	5.9202	3.4125	6.9541	7.4600	3.4087	6.5970	7.0312	2.1616	7.9017	8.3685	2.1630	7.5905	8.1852	1.0908	8.1943	5.0547	4.3088	7.0151	7.8987	4.3086	6.3499	7.1475	2.4926	8.6058	9.3746	2.4946	8.0900	9.0799		9.0799
H35	5.4368	5.8273	6.2236	6.1678	3.9092	6.9541	5.9202	3.4125	6.5970	7.4600	3.4087	7.9017	7.0312	2.1616	7.5905	8.3685	2.1630	8.1943	8.1852	1.0908	7.0151	5.0547	4.3088	6.3499	7.8987	4.3086	8.6058	7.1475	2.4926	8.0900	9.3746	2.4946	9.0799	9.0799

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.538	C1	C3	C9	119.089
C1	C4	C7	122.538	C1	C4	C10	119.089
C1	C5	C8	122.538	C1	C5	C11	119.089
H2	C1	C3	105.933	H2	C1	C4	105.933
H2	C1	C5	105.933	C3	C1	C4	112.766
C3	C1	C5	112.766	C3	C6	C12	120.758
C3	C6	H21	119.564	C3	C9	C15	121.035
C3	C9	H24	119.248	C4	C1	C5	112.766
C4	C7	C13	120.759	C4	C7	H22	119.564
C4	C10	C16	121.035	C4	C10	H25	119.248
C5	C8	C14	120.759	C5	C8	H23	119.564
C5	C11	C17	121.035	C5	C11	H26	119.248
C6	C3	C9	118.362	C6	C12	C18	120.326
C6	C12	H27	119.599	C7	C4	C10	118.362
C7	C13	C19	120.326	C7	C13	H28	119.599
C8	C5	C11	118.362	C8	C14	C20	120.326
C8	C14	H29	119.599	C9	C15	C18	120.086
C9	C15	H30	119.792	C10	C16	C19	120.086
C10	C16	H31	119.792	C11	C17	C20	120.086
C11	C17	H32	119.792	C12	C5	H21	26.429
C12	C18	C15	119.431	C12	C18	H33	120.318
C13	C7	H22	119.674	C13	C19	C16	119.431
C13	C19	H34	120.318	C14	C8	H23	119.674
C14	C20	C17	119.431	C14	C20	H35	120.318
C15	C9	H24	119.716	C15	C18	H33	120.250
C16	C10	H25	119.716	C16	C19	H34	120.250
C17	C11	H26	119.716	C17	C20	H35	120.250
C18	C12	H27	120.074	C18	C15	H30	120.122
C19	C13	H28	120.074	C19	C16	H31	120.122
C20	C14	H29	120.074	C20	C17	H32	120.122

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	H	0.080
3	C	0.013
4	C	0.013
5	C	0.013
6	C	-0.094
7	C	-0.094
8	C	-0.094
9	C	-0.112
10	C	-0.112
11	C	-0.112
12	C	-0.105
13	C	-0.105
14	C	-0.105
15	C	-0.099
16	C	-0.099
17	C	-0.099
18	C	-0.105
19	C	-0.105
20	C	-0.105
21	H	0.102
22	H	0.102
23	H	0.102
24	H	0.088
25	H	0.088
26	H	0.088
27	H	0.099
28	H	0.099
29	H	0.099
30	H	0.097
31	H	0.097
32	H	0.097
33	H	0.099
34	H	0.099
35	H	0.099

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	0.073	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.298	0.000	0.000
y	0.000	-107.298	0.000
z	0.000	0.000	-105.956

Traceless
	x	y	z
x	-0.671	0.000	0.000
y	0.000	-0.671	0.000
z	0.000	0.000	1.342

Polar
3z²-r²	2.684
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	34.391	0.000	0.000
y	0.000	34.391	-0.000
z	0.000	-0.000	26.426

<r²> (average value of r²) Å²

<r²>	1406.734
(<r²>)^1/2	37.506

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)