CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-733.027542
Energy at 298.15K
HF Energy	-733.027542
Nuclear repulsion energy	1277.665273

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 B97D3/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3174	16.41
2	A	3164	3164	15.33
3	A	3150	3150	77.54
4	A	3138	3138	0.05
5	A	3130	3130	5.85
6	A	2964	2964	16.11
7	A	1626	1626	0.00
8	A	1601	1601	2.69
9	A	1520	1520	1.34
10	A	1474	1474	9.51
11	A	1366	1366	0.92
12	A	1348	1348	1.81
13	A	1216	1216	0.43
14	A	1201	1201	0.07
15	A	1183	1183	0.02
16	A	1105	1105	9.24
17	A	1046	1046	0.08
18	A	1017	1017	0.08
19	A	991	991	0.04
20	A	965	965	0.01
21	A	926	926	1.12
22	A	854	854	0.01
23	A	831	831	3.06
24	A	742	742	22.42
25	A	711	711	33.10
26	A	674	674	4.79
27	A	639	639	0.63
28	A	472	472	2.62
29	A	412	412	0.01
30	A	272	272	0.10
31	A	213	213	0.41
32	A	79	79	0.24
33	A	37	37	0.00
34	E	3173	3173	25.00
34	E	3173	3173	25.04
35	E	3163	3163	62.28
35	E	3163	3163	62.24
36	E	3150	3150	22.17
36	E	3150	3150	22.16
37	E	3138	3138	2.09
37	E	3138	3138	2.10
38	E	3129	3129	7.48
38	E	3129	3129	7.48
39	E	1621	1621	12.46
39	E	1621	1621	12.47
40	E	1606	1606	0.67
40	E	1606	1606	0.67
41	E	1520	1520	23.58
41	E	1520	1520	23.58
42	E	1481	1481	3.72
42	E	1481	1481	3.72
43	E	1378	1378	0.36
43	E	1378	1378	0.36
44	E	1367	1367	1.20
44	E	1367	1367	1.20
45	E	1276	1276	2.29
45	E	1276	1276	2.29
46	E	1216	1216	2.67
46	E	1216	1216	2.67
47	E	1207	1207	0.13
47	E	1207	1207	0.13
48	E	1200	1200	0.11
48	E	1200	1200	0.11
49	E	1100	1100	0.51
49	E	1100	1100	0.51
50	E	1047	1047	9.01
50	E	1047	1047	9.01
51	E	1020	1020	0.49
51	E	1020	1020	0.49
52	E	990	990	0.07
52	E	990	990	0.07
53	E	963	963	0.06
53	E	963	963	0.05
54	E	923	923	2.15
54	E	923	923	2.15
55	E	869	869	0.82
55	E	869	869	0.82
56	E	851	851	0.01
56	E	851	851	0.01
57	E	764	764	20.49
57	E	764	764	20.48
58	E	710	710	40.70
58	E	710	710	40.70
59	E	642	642	2.31
59	E	642	642	2.31
60	E	622	622	13.62
60	E	622	622	13.62
61	E	502	502	4.26
61	E	502	502	4.26
62	E	408	408	0.22
62	E	408	408	0.22
63	E	299	299	0.71
63	E	299	299	0.71
64	E	230	230	0.63
64	E	230	230	0.63
65	E	59	59	0.12
65	E	59	59	0.12
66	E	15i	15i	0.05
66	E	15i	15i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 63225.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 63225.6 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 B97D3/6-31G

A	B	C
0.01290	0.01290	0.00752

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

Geometric Data calculated at B97D3/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
H2	0.000	0.000	1.897
C3	0.000	1.471	0.359
C4	1.274	-0.736	0.359
C5	-1.274	-0.736	0.359
C6	0.723	1.923	-0.762
C7	1.304	-1.587	-0.762
C8	-2.026	-0.336	-0.762
C9	-0.787	2.395	1.079
C10	2.468	-0.516	1.079
C11	-1.681	-1.879	1.079
C12	0.659	3.271	-1.156
C13	2.503	-2.206	-1.156
C14	-3.162	-1.065	-1.156
C15	-0.850	3.741	0.689
C16	3.665	-1.135	0.689
C17	-2.815	-2.607	0.689
C18	-0.126	4.184	-0.433
C19	3.687	-1.983	-0.433
C20	-3.561	-2.201	-0.433
H21	1.340	1.220	-1.319
H22	0.387	-1.770	-1.319
H23	-1.727	0.550	-1.319
H24	-1.358	2.050	1.942
H25	2.454	0.151	1.942
H26	-1.096	-2.201	1.942
H27	1.225	3.606	-2.025
H28	2.510	-2.863	-2.025
H29	-3.735	-0.742	-2.025
H30	-1.459	4.443	1.258
H31	4.577	-0.958	1.258
H32	-3.118	-3.485	1.258
H33	-0.172	5.230	-0.737
H34	4.615	-2.466	-0.737
H35	-4.443	-2.764	-0.737

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		1.1039	1.5336	1.5336	1.5336	2.5761	2.5761	2.5761	2.5371	2.5371	2.5371	3.8642	3.8642	3.8642	3.8380	3.8380	3.8380	4.3619	4.3619	4.3619	2.7827	2.7827	2.7827	2.7136	2.7136	2.7136	4.7374	4.7374	4.7374	4.6996	4.6996	4.6996	5.4514	5.4514	5.4514
H2	1.1039		2.1279	2.1279	2.1279	3.3597	3.3597	3.3597	2.6505	2.6505	2.6505	4.5225	4.5225	4.5225	4.0222	4.0222	4.0222	4.7907	4.7907	4.7907	3.6911	3.6911	3.6911	2.4589	2.4589	2.4589	5.4666	5.4666	5.4666	4.7200	4.7200	4.7200	5.8577	5.8577	5.8577
C3	1.5336	2.1279		2.5479	2.5479	1.4082	3.5085	2.9372	1.4108	3.2488	3.8164	2.4433	4.6993	4.3274	2.4465	4.5089	4.9660	2.8293	5.1136	5.1760	2.1617	3.6704	2.5779	2.1636	3.2044	4.1456	3.4267	5.5475	4.9532	3.4308	5.2592	5.9242	3.9188	6.1642	6.2348
C4	1.5336	2.1279	2.5479		2.5479	2.9372	1.4082	3.5085	3.8164	1.4108	3.2488	4.3274	2.4433	4.6993	4.9660	2.4465	4.5089	5.1760	2.8293	5.1136	2.5779	2.1617	3.6704	4.1455	2.1636	3.2044	4.9532	3.4267	5.5475	5.9242	3.4308	5.2592	6.2348	3.9188	6.1642
C5	1.5336	2.1279	2.5479	2.5479		3.5085	2.9372	1.4082	3.2488	3.8164	1.4108	4.6993	4.3274	2.4433	4.5089	4.9660	2.4465	5.1136	5.1760	2.8293	3.6704	2.5779	2.1617	3.2044	4.1455	2.1636	5.5475	4.9532	3.4267	5.2592	5.9242	3.4308	6.1642	6.2348	3.9188
C6	2.5761	3.3597	1.4082	2.9372	3.5085		3.5578	3.5578	2.4265	3.5184	4.8596	1.4061	4.5137	4.9166	2.8080	4.4844	5.9276	2.4377	4.9141	5.9550	1.0882	3.7499	2.8625	3.4133	3.6667	5.2553	2.1635	5.2630	5.3450	3.8978	5.2189	6.9339	3.4257	5.8661	6.9747
C7	2.5761	3.3597	3.5085	1.4082	2.9372	3.5578		3.5578	4.8596	2.4265	3.5184	4.9166	1.4061	4.5137	5.9276	2.8080	4.4844	5.9550	2.4377	4.9141	2.8625	1.0882	3.7499	5.2553	3.4133	3.6667	5.3450	2.1635	5.2630	6.9339	3.8978	5.2189	6.9747	3.4257	5.8661
C8	2.5761	3.3597	2.9372	3.5085	1.4082	3.5578	3.5578		3.5184	4.8596	2.4265	4.5137	4.9166	1.4061	4.4844	5.9276	2.8080	4.9141	5.9550	2.4377	3.7499	2.8625	1.0882	3.6667	5.2553	3.4133	5.2630	5.3450	2.1635	5.2189	6.9339	3.8978	5.8661	6.9747	3.4257
C9	2.5371	2.6505	1.4108	3.8164	3.2488	2.4265	4.8596	3.5184		4.3665	4.3665	2.8018	6.0818	4.7546	1.4028	5.6947	5.4114	2.4335	6.4392	5.5771	3.4130	4.9472	3.1677	1.0907	4.0354	4.6862	3.8916	6.9394	5.3073	2.1630	6.3285	6.3282	3.4216	7.4902	6.5783
C10	2.5371	2.6505	3.2488	1.4108	3.8164	3.5184	2.4265	4.8596	4.3665		4.3665	4.7546	2.8018	6.0818	5.4114	1.4028	5.6947	5.5771	2.4335	6.4392	3.1677	3.4130	4.9472	4.6862	1.0907	4.0354	5.3073	3.8916	6.9394	6.3282	2.1630	6.3285	6.5783	3.4216	7.4902
C11	2.5371	2.6505	3.8164	3.2488	1.4108	4.8596	3.5184	2.4265	4.3665	4.3665		6.0818	4.7546	2.8018	5.6947	5.4114	1.4028	6.4392	5.5771	2.4335	4.9472	3.1677	3.4130	4.0354	4.6862	1.0907	6.9394	5.3073	3.8916	6.3285	6.3282	2.1630	7.4902	6.5783	3.4216
C12	3.8642	4.5225	2.4433	4.3274	4.6993	1.4061	4.9166	4.5137	2.8018	4.7546	6.0818		5.7792	5.7792	2.4293	5.6436	7.0724	1.4046	6.1069	6.9477	2.1668	5.0512	3.6222	3.8924	4.7490	6.5278	1.0898	6.4664	6.0138	3.4188	6.2502	8.1080	2.1683	6.9813	7.9132
C13	3.8642	4.5225	4.6993	2.4433	4.3274	4.5137	1.4061	4.9166	6.0818	2.8018	4.7546	5.7792		5.7792	7.0724	2.4293	5.6436	6.9477	1.4046	6.1069	3.6222	2.1668	5.0512	6.5278	3.8924	4.7490	6.0138	1.0898	6.4664	8.1080	3.4188	6.2502	7.9132	2.1683	6.9813
C14	3.8642	4.5225	4.3274	4.6993	2.4433	4.9166	4.5137	1.4061	4.7546	6.0818	2.8018	5.7792	5.7792		5.6436	7.0724	2.4293	6.1069	6.9477	1.4046	5.0512	3.6222	2.1668	4.7490	6.5278	3.8924	6.4664	6.0138	1.0898	6.2502	8.1080	3.4188	6.9813	7.9132	2.1683
C15	3.8380	4.0222	2.4465	4.9660	4.5089	2.8080	5.9276	4.4844	1.4028	5.4114	5.6947	2.4293	7.0724	5.6436		6.6452	6.6452	1.4067	7.3896	6.6272	3.8962	5.9949	3.8710	2.1650	5.0374	6.0774	3.4190	7.8918	5.9827	1.0898	7.2014	7.5956	2.1697	8.3920	7.5668
C16	3.8380	4.0222	4.5089	2.4465	4.9660	4.4844	2.8080	5.9276	5.6947	1.4028	5.4114	5.6436	2.4293	7.0724	6.6452		6.6452	6.6272	1.4067	7.3896	3.8710	3.8962	5.9949	6.0774	2.1650	5.0374	5.9827	3.4190	7.8918	7.5956	1.0898	7.2014	7.5668	2.1697	8.3920
C17	3.8380	4.0222	4.9660	4.5089	2.4465	5.9276	4.4844	2.8080	5.4114	5.6947	1.4028	7.0724	5.6436	2.4293	6.6452	6.6452		7.3896	6.6272	1.4067	5.9949	3.8710	3.8962	5.0374	6.0774	2.1650	7.8918	5.9828	3.4190	7.2014	7.5956	1.0898	8.3920	7.5668	2.1697
C18	4.3619	4.7907	2.8293	5.1760	5.1136	2.4377	5.9550	4.9141	2.4335	5.5771	6.4392	1.4046	6.9477	6.1069	1.4067	6.6272	7.3896		7.2505	7.2505	3.4230	6.0419	4.0688	3.4220	5.3444	6.8807	2.1667	7.6912	6.3111	2.1689	7.1708	8.4044	1.0896	8.1726	8.1854
C19	4.3619	4.7907	5.1136	2.8293	5.1760	4.9141	2.4377	5.9550	6.4392	2.4335	5.5771	6.1069	1.4046	6.9477	7.3896	1.4067	6.6272	7.2505		7.2505	4.0688	3.4230	6.0419	6.8807	3.4220	5.3444	6.3111	2.1667	7.6912	8.4044	2.1689	7.1708	8.1854	1.0896	8.1726
C20	4.3619	4.7907	5.1760	5.1136	2.8293	5.9550	4.9141	2.4377	5.5771	6.4392	2.4335	6.9477	6.1069	1.4046	6.6272	7.3896	1.4067	7.2505	7.2505		6.0419	4.0688	3.4230	5.3444	6.8807	3.4220	7.6912	6.3111	2.1667	7.1708	8.4044	2.1689	8.1726	8.1854	1.0896
H21	2.7827	3.6911	2.1617	2.5779	3.6704	1.0882	2.8625	3.7499	3.4130	3.1677	4.9472	2.1668	3.6222	5.0512	3.8962	3.8710	5.9949	3.4230	4.0688	6.0419		3.1387	3.1387	4.3118	3.6076	5.3165	2.4904	4.3066	5.4865	4.9860	4.6763	6.9753	4.3240	4.9654	7.0462
H22	2.7827	3.6911	3.6704	2.1617	2.5779	3.7499	1.0882	2.8625	4.9472	3.4130	3.1677	5.0512	2.1668	3.6222	5.9949	3.8962	3.8710	6.0419	3.4230	4.0688	3.1387		3.1387	5.3165	4.3118	3.6076	5.4865	2.4904	4.3066	6.9753	4.9860	4.6763	7.0462	4.3240	4.9654
H23	2.7827	3.6911	2.5779	3.6704	2.1617	2.8625	3.7499	1.0882	3.1677	4.9472	3.4130	3.6222	5.0512	2.1668	3.8710	5.9949	3.8962	4.0688	6.0419	3.4230	3.1387	3.1387		3.6076	5.3165	4.3118	4.3066	5.4865	2.4904	4.6763	6.9753	4.9860	4.9654	7.0462	4.3240
H24	2.7136	2.4589	2.1636	4.1455	3.2044	3.4133	5.2553	3.6667	1.0907	4.6862	4.0354	3.8924	6.5278	4.7490	2.1650	6.0774	5.0374	3.4220	6.8807	5.3444	4.3118	5.3165	3.6076		4.2583	4.2583	4.9823	7.4050	5.4021	2.4910	6.6885	5.8485	4.3231	7.9519	6.3136
H25	2.7136	2.4589	3.2044	2.1636	4.1455	3.6667	3.4133	5.2553	4.0354	1.0907	4.6862	4.7490	3.8924	6.5278	5.0374	2.1650	6.0774	5.3444	3.4220	6.8807	3.6076	4.3118	5.3165	4.2583		4.2583	5.4021	4.9823	7.4050	5.8485	2.4910	6.6885	6.3136	4.3231	7.9519
H26	2.7136	2.4589	4.1456	3.2044	2.1636	5.2553	3.6667	3.4133	4.6862	4.0354	1.0907	6.5278	4.7490	3.8924	6.0774	5.0374	2.1650	6.8807	5.3444	3.4220	5.3165	3.6076	4.3118	4.2583	4.2583		7.4050	5.4021	4.9823	6.6885	5.8485	2.4910	7.9519	6.3136	4.3231
H27	4.7374	5.4666	3.4267	4.9532	5.5475	2.1635	5.3450	5.2630	3.8916	5.3073	6.9394	1.0898	6.0138	6.4664	3.4190	5.9827	7.8918	2.1667	6.3111	7.6912	2.4904	5.4865	4.3066	4.9823	5.4021	7.4050		6.5956	6.5956	4.3226	6.5457	8.9399	2.4994	7.0724	8.6226
H28	4.7374	5.4666	5.5475	3.4267	4.9532	5.2630	2.1635	5.3450	6.9394	3.8916	5.3073	6.4664	1.0898	6.0138	7.8918	3.4190	5.9828	7.6912	2.1667	6.3111	4.3066	2.4904	5.4865	7.4050	4.9823	5.4021	6.5956		6.5956	8.9399	4.3226	6.5457	8.6226	2.4994	7.0724
H29	4.7374	5.4666	4.9532	5.5475	3.4267	5.3450	5.2630	2.1635	5.3073	6.9394	3.8916	6.0138	6.4664	1.0898	5.9827	7.8918	3.4190	6.3111	7.6912	2.1667	5.4865	4.3066	2.4904	5.4021	7.4050	4.9823	6.5956	6.5956		6.5457	8.9399	4.3226	7.0724	8.6226	2.4994
H30	4.6996	4.7200	3.4308	5.9242	5.2592	3.8978	6.9339	5.2189	2.1630	6.3282	6.3285	3.4188	8.1080	6.2502	1.0898	7.5956	7.2014	2.1689	8.4044	7.1708	4.9860	6.9753	4.6763	2.4910	5.8485	6.6885	4.3226	8.9399	6.5457		8.1001	8.1001	2.5011	9.4132	8.0509
H31	4.6996	4.7200	5.2592	3.4308	5.9242	5.2189	3.8978	6.9339	6.3285	2.1630	6.3282	6.2502	3.4188	8.1080	7.2014	1.0898	7.5956	7.1708	2.1689	8.4044	4.6763	4.9860	6.9753	6.6885	2.4910	5.8485	6.5457	4.3226	8.9399	8.1001		8.1001	8.0509	2.5011	9.4132
H32	4.6996	4.7200	5.9242	5.2592	3.4308	6.9339	5.2189	3.8978	6.3282	6.3285	2.1630	8.1080	6.2502	3.4188	7.5956	7.2014	1.0898	8.4044	7.1708	2.1689	6.9753	4.6763	4.9860	5.8485	6.6885	2.4910	8.9399	6.5457	4.3226	8.1001	8.1001		9.4132	8.0509	2.5011
H33	5.4514	5.8577	3.9188	6.2348	6.1642	3.4257	6.9747	5.8661	3.4216	6.5783	7.4902	2.1683	7.9132	6.9813	2.1697	7.5668	8.3920	1.0896	8.1854	8.1726	4.3240	7.0462	4.9654	4.3231	6.3136	7.9519	2.4994	8.6226	7.0724	2.5011	8.0509	9.4132		9.0627	9.0627
H34	5.4514	5.8577	6.1642	3.9188	6.2348	5.8661	3.4257	6.9747	7.4902	3.4216	6.5783	6.9813	2.1683	7.9132	8.3920	2.1697	7.5668	8.1726	1.0896	8.1854	4.9654	4.3240	7.0462	7.9519	4.3231	6.3136	7.0724	2.4994	8.6226	9.4132	2.5011	8.0509	9.0627		9.0627
H35	5.4514	5.8577	6.2348	6.1642	3.9188	6.9747	5.8661	3.4257	6.5783	7.4902	3.4216	7.9132	6.9813	2.1683	7.5668	8.3920	2.1697	8.1854	8.1726	1.0896	7.0462	4.9654	4.3240	6.3136	7.9519	4.3231	8.6226	7.0724	2.4994	8.0509	9.4132	2.5011	9.0627	9.0627

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.199	C1	C3	C9	118.953
C1	C4	C7	122.199	C1	C4	C10	118.953
C1	C5	C8	122.199	C1	C5	C11	118.953
H2	C1	C3	106.428	H2	C1	C4	106.428
H2	C1	C5	106.428	C3	C1	C4	112.336
C3	C1	C5	112.336	C3	C6	C12	120.499
C3	C6	H21	119.427	C3	C9	C15	120.805
C3	C9	H24	119.197	C4	C1	C5	112.336
C4	C7	C13	120.499	C4	C7	H22	119.427
C4	C10	C16	120.805	C4	C10	H25	119.197
C5	C8	C14	120.499	C5	C8	H23	119.427
C5	C11	C17	120.805	C5	C11	H26	119.197
C6	C3	C9	118.811	C6	C12	C18	120.293
C6	C12	H27	119.640	C7	C4	C10	118.811
C7	C13	C19	120.292	C7	C13	H28	119.640
C8	C5	C11	118.811	C8	C14	C20	120.293
C8	C14	H29	119.640	C9	C15	C18	120.028
C9	C15	H30	119.877	C10	C16	C19	120.028
C10	C16	H31	119.877	C11	C17	C20	120.028
C11	C17	H32	119.877	C12	C5	H21	26.545
C12	C18	C15	119.566	C12	C18	H33	120.247
C13	C7	H22	120.072	C13	C19	C16	119.566
C13	C19	H34	120.247	C14	C8	H23	120.072
C14	C20	C17	119.566	C14	C20	H35	120.247
C15	C9	H24	119.997	C15	C18	H33	120.187
C16	C10	H25	119.997	C16	C19	H34	120.187
C17	C11	H26	119.997	C17	C20	H35	120.187
C18	C12	H27	120.067	C18	C15	H30	120.096
C19	C13	H28	120.067	C19	C16	H31	120.096
C20	C14	H29	120.067	C20	C17	H32	120.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	H	0.148
3	C	0.095
4	C	0.095
5	C	0.095
6	C	-0.151
7	C	-0.151
8	C	-0.151
9	C	-0.141
10	C	-0.141
11	C	-0.141
12	C	-0.142
13	C	-0.142
14	C	-0.142
15	C	-0.138
16	C	-0.138
17	C	-0.138
18	C	-0.125
19	C	-0.125
20	C	-0.125
21	H	0.148
22	H	0.148
23	H	0.148
24	H	0.132
25	H	0.132
26	H	0.132
27	H	0.131
28	H	0.131
29	H	0.131
30	H	0.131
31	H	0.131
32	H	0.131
33	H	0.130
34	H	0.130
35	H	0.130

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	0.034	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.190	0.000	0.000
y	0.000	-105.190	0.000
z	0.000	0.000	-104.830

Traceless
	x	y	z
x	-0.180	0.000	0.000
y	0.000	-0.180	0.000
z	0.000	0.000	0.361

Polar
3z²-r²	0.722
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	30.169	-0.001	0.000
y	-0.001	30.170	-0.001
z	0.000	-0.001	22.501

<r²> (average value of r²) Å²

<r²>	1407.175
(<r²>)^1/2	37.512

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/6-31G

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: B97D3/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)