All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-733.390383
Energy at 298.15K
HF Energy	-733.390383
Nuclear repulsion energy	1268.077220

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3117	3111	10.76
2	A	3110	3104	7.86
3	A	3099	3093	52.49
4	A	3089	3083	0.01
5	A	3080	3075	5.64
6	A	2948	2942	10.30
7	A	1583	1580	0.00
8	A	1558	1555	2.32
9	A	1466	1463	0.74
10	A	1418	1415	8.32
11	A	1318	1316	0.31
12	A	1295	1292	1.25
13	A	1169	1166	0.40
14	A	1143	1141	0.01
15	A	1140	1138	0.11
16	A	1073	1071	13.08
17	A	1015	1013	0.07
18	A	980	978	0.13
19	A	955	953	0.01
20	A	942	940	0.01
21	A	893	891	0.53
22	A	819	818	0.00
23	A	802	801	1.00
24	A	719	718	16.65
25	A	685	684	27.76
26	A	654	653	3.06
27	A	611	610	0.75
28	A	466	465	2.91
29	A	403	402	0.01
30	A	261	261	0.08
31	A	201	201	0.28
32	A	87	87	0.13
33	A	38	38	0.00
34	E	3116	3110	14.01
34	E	3116	3110	14.01
35	E	3109	3103	34.79
35	E	3109	3103	34.77
36	E	3098	3093	9.63
36	E	3098	3093	9.63
37	E	3089	3083	0.28
37	E	3089	3083	0.28
38	E	3080	3074	5.85
38	E	3080	3074	5.84
39	E	1576	1573	15.81
39	E	1576	1573	15.80
40	E	1560	1557	0.48
40	E	1560	1557	0.48
41	E	1464	1461	16.97
41	E	1464	1461	16.96
42	E	1423	1420	2.13
42	E	1423	1420	2.13
43	E	1328	1325	1.12
43	E	1328	1325	1.11
44	E	1313	1311	0.53
44	E	1313	1311	0.53
45	E	1229	1227	1.94
45	E	1229	1227	1.94
46	E	1167	1165	1.47
46	E	1167	1165	1.47
47	E	1160	1158	0.11
47	E	1160	1158	0.11
48	E	1143	1141	0.02
48	E	1143	1141	0.02
49	E	1066	1064	0.36
49	E	1066	1064	0.36
50	E	1017	1015	9.03
50	E	1017	1015	9.03
51	E	980	978	1.26
51	E	980	978	1.26
52	E	955	953	0.04
52	E	955	953	0.04
53	E	941	939	0.03
53	E	941	939	0.03
54	E	895	894	1.54
54	E	895	894	1.54
55	E	843	841	0.98
55	E	843	841	0.98
56	E	817	816	0.01
56	E	817	816	0.01
57	E	741	739	16.42
57	E	741	739	16.42
58	E	684	683	48.13
58	E	684	683	48.14
59	E	614	613	3.45
59	E	614	613	3.45
60	E	598	597	16.21
60	E	598	597	16.23
61	E	489	488	4.35
61	E	489	488	4.35
62	E	400	400	0.20
62	E	400	400	0.20
63	E	288	287	0.57
63	E	288	287	0.57
64	E	228	227	0.66
64	E	228	227	0.66
65	E	61	61	0.10
65	E	61	61	0.10
66	E	27	27	0.04
66	E	27	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 61568.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 61451.9 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 BLYP/aug-cc-pVDZ

A	B	C
0.01257	0.01257	0.00744

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.744
H2	0.000	0.000	1.851
C3	0.000	1.485	0.327
C4	1.286	-0.743	0.327
C5	-1.286	-0.743	0.327
C6	0.632	1.946	-0.850
C7	1.369	-1.520	-0.850
C8	-2.001	-0.426	-0.850
C9	-0.677	2.427	1.136
C10	2.441	-0.627	1.136
C11	-1.764	-1.800	1.136
C12	0.581	3.307	-1.211
C13	2.574	-2.157	-1.211
C14	-3.155	-1.151	-1.211
C15	-0.727	3.788	0.781
C16	3.644	-1.264	0.781
C17	-2.917	-2.524	0.781
C18	-0.099	4.234	-0.399
C19	3.716	-2.031	-0.399
C20	-3.617	-2.203	-0.399
H21	1.180	1.242	-1.486
H22	0.486	-1.643	-1.486
H23	-1.666	0.401	-1.486
H24	-1.172	2.091	2.056
H25	2.397	-0.030	2.056
H26	-1.225	-2.061	2.056
H27	1.081	3.644	-2.129
H28	2.615	-2.758	-2.129
H29	-3.696	-0.886	-2.129
H30	-1.255	4.501	1.427
H31	4.525	-1.164	1.427
H32	-3.271	-3.337	1.427
H33	-0.133	5.295	-0.677
H34	4.652	-2.532	-0.677
H35	-4.519	-2.763	-0.677

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		1.1063	1.5430	1.5430	1.5430	2.5936	2.5936	2.5936	2.5503	2.5503	2.5503	3.8859	3.8859	3.8859	3.8572	3.8572	3.8572	4.3866	4.3866	4.3866	2.8125	2.8125	2.8125	2.7327	2.7327	2.7327	4.7645	4.7645	4.7645	4.7223	4.7223	4.7223	5.4838	5.4838	5.4838
H2	1.1063		2.1282	2.1282	2.1282	3.3878	3.3878	3.3878	2.6196	2.6196	2.6196	4.5444	4.5444	4.5444	4.0026	4.0026	4.0026	4.7953	4.7953	4.7953	3.7508	3.7508	3.7508	2.4060	2.4060	2.4060	5.5029	5.5029	5.5029	4.6918	4.6918	4.6918	5.8687	5.8687	5.8687
C3	1.5430	2.1282		2.5726	2.5726	1.4123	3.5059	3.0066	1.4146	3.3279	3.8157	2.4540	4.7173	4.3892	2.4570	4.5874	4.9786	2.8443	5.1673	5.2164	2.1764	3.6480	2.6899	2.1756	3.3217	4.1312	3.4432	5.5563	5.0312	3.4469	5.3582	5.9300	3.9416	6.2279	6.2826
C4	1.5430	2.1282	2.5726		2.5726	3.0066	1.4123	3.5059	3.8157	1.4146	3.3279	4.3892	2.4540	4.7173	4.9786	2.4570	4.5874	5.2164	2.8443	5.1673	2.6899	2.1764	3.6480	4.1312	2.1756	3.3217	5.0312	3.4432	5.5563	5.9300	3.4469	5.3582	6.2826	3.9416	6.2279
C5	1.5430	2.1282	2.5726	2.5726		3.5059	3.0066	1.4123	3.3279	3.8157	1.4146	4.7173	4.3892	2.4540	4.5874	4.9786	2.4570	5.1673	5.2164	2.8443	3.6480	2.6899	2.1764	3.3217	4.1312	2.1756	5.5563	5.0312	3.4432	5.3582	5.9300	3.4469	6.2279	6.2826	3.9416
C6	2.5936	3.3878	1.4123	3.0066	3.5059		3.5437	3.5437	2.4263	3.7194	4.8696	1.4095	4.5533	4.9048	2.8105	4.6942	5.9355	2.4437	5.0530	5.9555	1.0958	3.6480	2.8410	3.4235	3.9324	5.2862	2.1727	5.2627	5.3281	3.9080	5.4786	6.9517	3.4393	6.0202	6.9807
C7	2.5936	3.3878	3.5059	1.4123	3.0066	3.5437		3.5437	4.8696	2.4263	3.7194	4.9048	1.4095	4.5533	5.9355	2.8105	4.6942	5.9555	2.4437	5.0530	2.8410	1.0958	3.6480	5.2862	3.4235	3.9324	5.3281	2.1727	5.2627	6.9517	3.9080	5.4786	6.9807	3.4393	6.0202
C8	2.5936	3.3878	3.0066	3.5059	1.4123	3.5437	3.5437		3.7194	4.8696	2.4263	4.5533	4.9048	1.4095	4.6942	5.9355	2.8105	5.0530	5.9555	2.4437	3.6480	2.8410	1.0958	3.9324	5.2862	3.4235	5.2627	5.3281	2.1727	5.4786	6.9517	3.9080	6.0202	6.9807	3.4393
C9	2.5503	2.6196	1.4146	3.8157	3.3279	2.4263	4.8696	3.7194		4.3650	4.3650	2.8046	6.0903	4.9444	1.4068	5.6944	5.4456	2.4397	6.4448	5.6950	3.4246	4.9794	3.4577	1.0981	4.0420	4.6142	3.9021	6.9559	5.5451	2.1722	6.3286	6.3277	3.4356	7.5022	6.7066
C10	2.5503	2.6196	3.3279	1.4146	3.8157	3.7194	2.4263	4.8696	4.3650		4.3650	4.9444	2.8046	6.0903	5.4456	1.4068	5.6944	5.6950	2.4397	6.4448	3.4577	3.4246	4.9794	4.6142	1.0981	4.0420	5.5451	3.9021	6.9559	6.3277	2.1722	6.3286	6.7066	3.4356	7.5022
C11	2.5503	2.6196	3.8157	3.3279	1.4146	4.8696	3.7194	2.4263	4.3650	4.3650		6.0903	4.9444	2.8046	5.6944	5.4456	1.4068	6.4448	5.6950	2.4397	4.9794	3.4577	3.4246	4.0420	4.6142	1.0981	6.9559	5.5451	3.9021	6.3286	6.3277	2.1722	7.5022	6.7066	3.4356
C12	3.8859	4.5444	2.4540	4.3892	4.7173	1.4095	4.9048	4.5533	2.8046	4.9444	6.0903		5.8160	5.8160	2.4314	5.8522	7.0854	1.4074	6.2441	6.9744	2.1678	4.9590	3.6836	3.9027	5.0114	6.5386	1.0976	6.4627	6.0596	3.4289	6.5203	8.1207	2.1783	7.1384	7.9457
C13	3.8859	4.5444	4.7173	2.4540	4.3892	4.5533	1.4095	4.9048	6.0903	2.8046	4.9444	5.8160		5.8160	7.0854	2.4314	5.8522	6.9744	1.4074	6.2441	3.6836	2.1678	4.9590	6.5386	3.9027	5.0114	6.0596	1.0976	6.4627	8.1207	3.4289	6.5203	7.9457	2.1783	7.1384
C14	3.8859	4.5444	4.3892	4.7173	2.4540	4.9048	4.5533	1.4095	4.9444	6.0903	2.8046	5.8160	5.8160		5.8522	7.0854	2.4314	6.2441	6.9744	1.4074	4.9590	3.6836	2.1678	5.0114	6.5386	3.9027	6.4627	6.0596	1.0976	6.5203	8.1207	3.4289	7.1384	7.9457	2.1783
C15	3.8572	4.0026	2.4570	4.9786	4.5874	2.8105	5.9355	4.6942	1.4068	5.4456	5.6944	2.4314	7.0854	5.8522		6.6805	6.6805	1.4092	7.4160	6.7548	3.9062	6.0088	4.1821	2.1689	5.0955	6.0066	3.4287	7.9048	6.2550	1.0976	7.2477	7.5928	2.1794	8.4263	7.7077
C16	3.8572	4.0026	4.5874	2.4570	4.9786	4.6942	2.8105	5.9355	5.6944	1.4068	5.4456	5.8522	2.4314	7.0854	6.6805		6.6805	6.7548	1.4092	7.4160	4.1821	3.9062	6.0088	6.0066	2.1689	5.0955	6.2550	3.4287	7.9048	7.5928	1.0975	7.2477	7.7077	2.1794	8.4263
C17	3.8572	4.0026	4.9786	4.5874	2.4570	5.9355	4.6942	2.8105	5.4456	5.6944	1.4068	7.0854	5.8522	2.4314	6.6805	6.6805		7.4160	6.7548	1.4092	6.0088	4.1821	3.9062	5.0955	6.0066	2.1689	7.9048	6.2550	3.4287	7.2477	7.5928	1.0976	8.4263	7.7077	2.1794
C18	4.3866	4.7953	2.8443	5.2164	5.1673	2.4437	5.9555	5.0530	2.4397	5.6950	6.4448	1.4074	6.9744	6.2441	1.4092	6.7548	7.4160		7.3352	7.3352	3.4305	6.0052	4.2810	3.4310	5.5171	6.8496	2.1752	7.6970	6.4920	2.1776	7.3387	8.4091	1.0973	8.2719	8.2802
C19	4.3866	4.7953	5.1673	2.8443	5.2164	5.0530	2.4437	5.9555	6.4448	2.4397	5.6950	6.2441	1.4074	6.9744	7.4160	1.4092	6.7548	7.3352		7.3352	4.2810	3.4305	6.0052	6.8496	3.4310	5.5171	6.4920	2.1752	7.6970	8.4091	2.1776	7.3387	8.2802	1.0973	8.2719
C20	4.3866	4.7953	5.2164	5.1673	2.8443	5.9555	5.0530	2.4437	5.6950	6.4448	2.4397	6.9744	6.2441	1.4074	6.7548	7.4160	1.4092	7.3352	7.3352		6.0052	4.2810	3.4305	5.5171	6.8496	3.4310	7.6970	6.4920	2.1752	7.3387	8.4091	2.1776	8.2719	8.2802	1.0973
H21	2.8125	3.7508	2.1764	2.6899	3.6480	1.0958	2.8410	3.6480	3.4246	3.4577	4.9794	2.1678	3.6836	4.9590	3.9062	4.1821	6.0088	3.4305	4.2810	6.0052		2.9678	2.9678	4.3361	3.9555	5.4073	2.4883	4.2980	5.3592	5.0036	5.0465	7.0191	4.3361	5.1915	7.0122
H22	2.8125	3.7508	3.6480	2.1764	2.6899	3.6480	1.0958	2.8410	4.9794	3.4246	3.4577	4.9590	2.1678	3.6836	6.0088	3.9062	4.1821	6.0052	3.4305	4.2810	2.9678		2.9678	5.4073	4.3361	3.9555	5.3592	2.4883	4.2980	7.0191	5.0036	5.0465	7.0122	4.3361	5.1915
H23	2.8125	3.7508	2.6899	3.6480	2.1764	2.8410	3.6480	1.0958	3.4577	4.9794	3.4246	3.6836	4.9590	2.1678	4.1821	6.0088	3.9062	4.2810	6.0052	3.4305	2.9678	2.9678		3.9555	5.4073	4.3361	4.2980	5.3592	2.4883	5.0465	7.0191	5.0036	5.1915	7.0122	4.3361
H24	2.7327	2.4060	2.1756	4.1312	3.3217	3.4235	5.2862	3.9324	1.0981	4.6142	4.0420	3.9027	6.5386	5.0114	2.1689	6.0066	5.0955	3.4310	6.8496	5.5171	4.3361	5.4073	3.9555		4.1520	4.1520	5.0002	7.4412	5.7224	2.4923	6.5920	5.8533	4.3377	7.9225	6.4981
H25	2.7327	2.4060	3.3217	2.1756	4.1312	3.9324	3.4235	5.2862	4.0420	1.0981	4.6142	5.0114	3.9027	6.5386	5.0955	2.1689	6.0066	5.5171	3.4310	6.8496	3.9555	4.3361	5.4073	4.1520		4.1520	5.7224	5.0002	7.4412	5.8533	2.4923	6.5920	6.4981	4.3377	7.9225
H26	2.7327	2.4060	4.1312	3.3217	2.1756	5.2862	3.9324	3.4235	4.6142	4.0420	1.0981	6.5386	5.0114	3.9027	6.0066	5.0955	2.1689	6.8496	5.5171	3.4310	5.4073	3.9555	4.3361	4.1520	4.1520		7.4412	5.7224	5.0002	6.5920	5.8533	2.4923	7.9225	6.4981	4.3377
H27	4.7645	5.5029	3.4432	5.0312	5.5563	2.1727	5.3281	5.2627	3.9021	5.5451	6.9559	1.0976	6.0596	6.4627	3.4287	6.2550	7.9048	2.1752	6.4920	7.6970	2.4883	5.3592	4.2980	5.0002	5.7224	7.4412		6.5832	6.5832	4.3398	6.9014	8.9619	2.5110	7.2804	8.6316
H28	4.7645	5.5029	5.5563	3.4432	5.0312	5.2627	2.1727	5.3281	6.9559	3.9021	5.5451	6.4627	1.0976	6.0596	7.9048	3.4287	6.2550	7.6970	2.1752	6.4920	4.2980	2.4883	5.3592	7.4412	5.0002	5.7224	6.5832		6.5832	8.9619	4.3398	6.9014	8.6316	2.5110	7.2804
H29	4.7645	5.5029	5.0312	5.5563	3.4432	5.3281	5.2627	2.1727	5.5451	6.9559	3.9021	6.0596	6.4627	1.0976	6.2550	7.9048	3.4287	6.4920	7.6970	2.1752	5.3592	4.2980	2.4883	5.7224	7.4412	5.0002	6.5832	6.5832		6.9014	8.9619	4.3398	7.2804	8.6316	2.5110
H30	4.7223	4.6918	3.4469	5.9300	5.3582	3.9080	6.9517	5.4786	2.1722	6.3277	6.3286	3.4289	8.1207	6.5203	1.0976	7.5928	7.2477	2.1776	8.4091	7.3387	5.0036	7.0191	5.0465	2.4923	5.8533	6.5920	4.3398	8.9619	6.9014		8.0933	8.0933	2.5133	9.4224	8.2368
H31	4.7223	4.6918	5.3582	3.4469	5.9300	5.4786	3.9080	6.9517	6.3286	2.1722	6.3277	6.5203	3.4289	8.1207	7.2477	1.0975	7.5928	7.3387	2.1776	8.4091	5.0465	5.0036	7.0191	6.5920	2.4923	5.8533	6.9014	4.3398	8.9619	8.0933		8.0933	8.2368	2.5133	9.4224
H32	4.7223	4.6918	5.9300	5.3582	3.4469	6.9517	5.4786	3.9080	6.3277	6.3286	2.1722	8.1207	6.5203	3.4289	7.5928	7.2477	1.0976	8.4091	7.3387	2.1776	7.0191	5.0465	5.0036	5.8533	6.5920	2.4923	8.9619	6.9014	4.3398	8.0933	8.0933		9.4224	8.2368	2.5133
H33	5.4838	5.8687	3.9416	6.2826	6.2279	3.4393	6.9807	6.0202	3.4356	6.7066	7.5022	2.1783	7.9457	7.1384	2.1794	7.7077	8.4263	1.0973	8.2802	8.2719	4.3361	7.0122	5.1915	4.3377	6.4981	7.9225	2.5110	8.6316	7.2804	2.5133	8.2368	9.4224		9.1736	9.1736
H34	5.4838	5.8687	6.2279	3.9416	6.2826	6.0202	3.4393	6.9807	7.5022	3.4356	6.7066	7.1384	2.1783	7.9457	8.4263	2.1794	7.7077	8.2719	1.0973	8.2802	5.1915	4.3361	7.0122	7.9225	4.3377	6.4981	7.2804	2.5110	8.6316	9.4224	2.5133	8.2368	9.1736		9.1736
H35	5.4838	5.8687	6.2826	6.2279	3.9416	6.9807	6.0202	3.4393	6.7066	7.5022	3.4356	7.9457	7.1384	2.1783	7.7077	8.4263	2.1794	8.2802	8.2719	1.0973	7.0122	5.1915	4.3361	6.4981	7.9225	4.3377	8.6316	7.2804	2.5110	8.2368	9.4224	2.5133	9.1736	9.1736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	122.648		C1	C3	C9	119.090
C1	C4	C7	122.648		C1	C4	C10	119.090
C1	C5	C8	122.648		C1	C5	C11	119.090
H2	C1	C3	105.713		H2	C1	C4	105.713
H2	C1	C5	105.713		C3	C1	C4	112.953
C3	C1	C5	112.953		C3	C6	C12	120.832
C3	C6	H21	119.864		C3	C9	C15	121.122
C3	C9	H24	119.429		C4	C1	C5	112.953
C4	C7	C13	120.832		C4	C7	H22	119.864
C4	C10	C16	121.122		C4	C10	H25	119.429
C5	C8	C14	120.832		C5	C8	H23	119.864
C5	C11	C17	121.122		C5	C11	H26	119.429
C6	C3	C9	118.253		C6	C12	C18	120.341
C6	C12	H27	119.624		C7	C4	C10	118.253
C7	C13	C19	120.341		C7	C13	H28	119.624
C8	C5	C11	118.253		C8	C14	C20	120.341
C8	C14	H29	119.624		C9	C15	C18	120.084
C9	C15	H30	119.807		C10	C16	C19	120.084
C10	C16	H31	119.807		C11	C17	C20	120.084
C11	C17	H32	119.807		C12	C5	H21	26.275
C12	C18	C15	119.366		C12	C18	H33	120.337
C13	C7	H22	119.299		C13	C19	C16	119.366
C13	C19	H34	120.337		C14	C8	H23	119.299
C14	C20	C17	119.366		C14	C20	H35	120.337
C15	C9	H24	119.448		C15	C18	H33	120.295
C16	C10	H25	119.448		C16	C19	H34	120.295
C17	C11	H26	119.448		C17	C20	H35	120.295
C18	C12	H27	120.034		C18	C15	H30	120.108
C19	C13	H28	120.034		C19	C16	H31	120.108
C20	C14	H29	120.034		C20	C17	H32	120.108

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	1.609
2	H	-0.740
3	C	1.133
4	C	1.133
5	C	1.133
6	C	1.398
7	C	1.398
8	C	1.398
9	C	1.113
10	C	1.113
11	C	1.113
12	C	0.143
13	C	0.143
14	C	0.143
15	C	0.355
16	C	0.355
17	C	0.355
18	C	0.896
19	C	0.896
20	C	0.896
21	H	-1.217
22	H	-1.217
23	H	-1.217
24	H	-1.355
25	H	-1.355
26	H	-1.355
27	H	-0.958
28	H	-0.958
29	H	-0.958
30	H	-0.924
31	H	-0.924
32	H	-0.924
33	H	-0.872
34	H	-0.872
35	H	-0.872

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	0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -110.730 0.000 0.000 y 0.000 -110.730 0.000 z 0.000 0.000 -107.632

Traceless   x y z x -1.549 0.000 0.000 y 0.000 -1.549 0.000 z 0.000 0.000 3.098

Polar 3z2-r2 6.196 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	37.067	-0.000	-0.000
y	-0.000	37.066	-0.000
z	-0.000	-0.000	29.752

<r²> (average value of r²) Ų

<r2>	1436.015
(<r2>)1/2	37.895