All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-733.015311
Energy at 298.15K
HF Energy	-733.015311
Nuclear repulsion energy	1288.977427

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 PBE1PBE/cc-pVTZ

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	3211	3086	3.12
2	A	3202	3077	21.82
3	A	3194	3069	19.27
4	A	3184	3059	0.02
5	A	3174	3051	4.46
6	A	3037	2919	6.94
7	A	1676	1610	0.01
8	A	1649	1585	3.04
9	A	1538	1478	1.10
10	A	1488	1430	12.36
11	A	1367	1314	0.49
12	A	1340	1288	1.46
13	A	1206	1159	0.59
14	A	1198	1152	0.00
15	A	1179	1133	0.00
16	A	1113	1070	13.48
17	A	1063	1022	0.22
18	A	1025	985	0.07
19	A	1013	974	0.04
20	A	996	957	0.04
21	A	949	912	1.23
22	A	869	835	0.01
23	A	840	807	3.20
24	A	752	722	22.36
25	A	723	695	32.77
26	A	675	649	4.98
27	A	631	606	0.74
28	A	479	460	3.29
29	A	418	402	0.02
30	A	272	261	0.09
31	A	215	207	0.41
32	A	91	87	0.22
33	A	43	42	0.00
34	E	3211	3085	23.89
34	E	3211	3085	23.88
35	E	3202	3077	14.14
35	E	3202	3077	14.13
36	E	3193	3069	6.06
36	E	3193	3069	6.05
37	E	3183	3059	0.02
37	E	3183	3059	0.02
38	E	3174	3050	5.09
38	E	3174	3050	5.08
39	E	1670	1605	12.87
39	E	1670	1605	12.87
40	E	1653	1589	0.46
40	E	1653	1589	0.45
41	E	1538	1478	25.28
41	E	1538	1478	25.28
42	E	1495	1436	5.27
42	E	1495	1436	5.27
43	E	1375	1321	1.40
43	E	1375	1321	1.40
44	E	1363	1309	0.19
44	E	1363	1309	0.19
45	E	1288	1238	1.99
45	E	1288	1238	1.99
46	E	1220	1172	0.81
46	E	1220	1172	0.81
47	E	1203	1156	1.70
47	E	1203	1156	1.70
48	E	1179	1133	0.02
48	E	1179	1133	0.02
49	E	1110	1067	0.67
49	E	1110	1067	0.68
50	E	1065	1023	9.24
50	E	1065	1023	9.24
51	E	1025	985	1.45
51	E	1025	985	1.45
52	E	1013	973	0.04
52	E	1013	973	0.04
53	E	995	956	0.07
53	E	995	956	0.07
54	E	948	911	1.85
54	E	948	911	1.85
55	E	888	853	0.90
55	E	888	853	0.89
56	E	867	833	0.06
56	E	867	833	0.06
57	E	779	749	19.25
57	E	779	749	19.25
58	E	722	694	42.14
58	E	722	694	42.13
59	E	635	610	3.55
59	E	635	610	3.55
60	E	618	594	13.71
60	E	618	594	13.70
61	E	507	487	4.04
61	E	507	487	4.04
62	E	415	399	0.21
62	E	415	399	0.21
63	E	301	290	0.60
63	E	301	290	0.60
64	E	233	224	0.58
64	E	233	224	0.58
65	E	64	62	0.13
65	E	64	62	0.13
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64062.3 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 61563.9 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 PBE1PBE/cc-pVTZ

A	B	C
0.01308	0.01308	0.00762

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.000	0.000	1.832
C3	0.000	1.461	0.322
C4	1.265	-0.730	0.322
C5	-1.265	-0.730	0.322
C6	0.697	1.930	-0.785
C7	1.323	-1.569	-0.785
C8	-2.020	-0.361	-0.785
C9	-0.750	2.369	1.068
C10	2.426	-0.535	1.068
C11	-1.677	-1.834	1.068
C12	0.640	3.271	-1.142
C13	2.513	-2.190	-1.142
C14	-3.153	-1.081	-1.142
C15	-0.806	3.707	0.717
C16	3.613	-1.155	0.717
C17	-2.807	-2.552	0.717
C18	-0.110	4.164	-0.394
C19	3.661	-1.986	-0.394
C20	-3.551	-2.178	-0.394
H21	1.299	1.244	-1.369
H22	0.428	-1.747	-1.369
H23	-1.727	0.503	-1.369
H24	-1.300	2.017	1.934
H25	2.397	0.117	1.934
H26	-1.097	-2.134	1.934
H27	1.192	3.618	-2.008
H28	2.537	-2.842	-2.008
H29	-3.730	-0.777	-2.008
H30	-1.392	4.396	1.313
H31	4.503	-0.993	1.313
H32	-3.111	-3.404	1.313
H33	-0.150	5.211	-0.671
H34	4.588	-2.476	-0.671
H35	-4.438	-2.735	-0.671

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		1.0956	1.5185	1.5185	1.5185	2.5547	2.5547	2.5547	2.5066	2.5066	2.5066	3.8262	3.8262	3.8262	3.7937	3.7937	3.7937	4.3161	4.3161	4.3161	2.7693	2.7693	2.7693	2.6818	2.6818	2.6818	4.6951	4.6951	4.6951	4.6475	4.6475	4.6475	5.3994	5.3994	5.3994
H2	1.0956		2.1009	2.1009	2.1009	3.3257	3.3257	3.3257	2.5994	2.5994	2.5994	4.4673	4.4673	4.4673	3.9541	3.9541	3.9541	4.7229	4.7229	4.7229	3.6719	3.6719	3.6719	2.4016	2.4016	2.4016	5.4091	5.4091	5.4091	4.6406	4.6406	4.6406	5.7825	5.7825	5.7825
C3	1.5185	2.1009		2.5305	2.5305	1.3901	3.4867	2.9373	1.3935	3.2291	3.7710	2.4149	4.6680	4.3069	2.4187	4.4786	4.9129	2.7985	5.0795	5.1343	2.1437	3.6519	2.6002	2.1440	3.1855	4.0897	3.3919	5.5118	4.9343	3.3966	5.2234	5.8590	3.8819	6.1260	6.1876
C4	1.5185	2.1009	2.5305		2.5305	2.9373	1.3901	3.4867	3.7710	1.3935	3.2291	4.3069	2.4149	4.6680	4.9129	2.4187	4.4786	5.1343	2.7985	5.0796	2.6002	2.1437	3.6519	4.0897	2.1440	3.1855	4.9343	3.3919	5.5118	5.8590	3.3966	5.2234	6.1876	3.8819	6.1260
C5	1.5185	2.1009	2.5305	2.5305		3.4867	2.9373	1.3901	3.2291	3.7710	1.3935	4.6680	4.3069	2.4149	4.4786	4.9129	2.4187	5.0795	5.1343	2.7985	3.6519	2.6002	2.1437	3.1855	4.0897	2.1441	5.5118	4.9343	3.3919	5.2234	5.8590	3.3966	6.1260	6.1876	3.8819
C6	2.5547	3.3257	1.3901	2.9373	3.4867		3.5548	3.5548	2.3913	3.5355	4.8202	1.3890	4.5168	4.9013	2.7699	4.5033	5.8843	2.4072	4.9271	5.9224	1.0836	3.7334	2.8734	3.3749	3.6835	5.2088	2.1424	5.2585	5.3312	3.8536	5.2376	6.8819	3.3900	5.8786	6.9389
C7	2.5547	3.3257	3.4867	1.3901	2.9373	3.5548		3.5548	4.8202	2.3913	3.5355	4.9013	1.3890	4.5168	5.8843	2.7699	4.5033	5.9224	2.4072	4.9271	2.8734	1.0836	3.7334	5.2088	3.3749	3.6835	5.3312	2.1424	5.2585	6.8819	3.8536	5.2376	6.9389	3.3900	5.8786
C8	2.5547	3.3257	2.9373	3.4867	1.3901	3.5548	3.5548		3.5355	4.8202	2.3913	4.5168	4.9013	1.3890	4.5033	5.8843	2.7699	4.9271	5.9224	2.4072	3.7334	2.8734	1.0836	3.6835	5.2088	3.3749	5.2585	5.3312	2.1424	5.2376	6.8819	3.8536	5.8786	6.9389	3.3900
C9	2.5066	2.5994	1.3935	3.7710	3.2291	2.3913	4.8202	3.5355		4.3034	4.3034	2.7622	6.0259	4.7500	1.3846	5.6195	5.3448	2.4017	6.3687	5.5366	3.3764	4.9261	3.2210	1.0851	3.9647	4.5986	3.8459	6.8856	5.3136	2.1411	6.2413	6.2418	3.3850	7.4145	6.5325
C10	2.5066	2.5994	3.2291	1.3935	3.7710	3.5355	2.3913	4.8202	4.3034		4.3034	4.7500	2.7622	6.0259	5.3448	1.3846	5.6195	5.5366	2.4017	6.3687	3.2210	3.3764	4.9261	4.5986	1.0851	3.9647	5.3136	3.8459	6.8856	6.2418	2.1411	6.2413	6.5325	3.3850	7.4145
C11	2.5066	2.5994	3.7710	3.2291	1.3935	4.8202	3.5355	2.3913	4.3034	4.3034		6.0259	4.7500	2.7622	5.6195	5.3448	1.3846	6.3687	5.5366	2.4017	4.9261	3.2210	3.3764	3.9647	4.5986	1.0851	6.8856	5.3136	3.8459	6.2413	6.2418	2.1411	7.4145	6.5325	3.3850
C12	3.8262	4.4673	2.4149	4.3069	4.6680	1.3890	4.9013	4.5168	2.7622	4.7500	6.0259		5.7736	5.7736	2.3953	5.6472	7.0177	1.3855	6.1096	6.9149	2.1435	5.0282	3.6497	3.8473	4.7430	6.4575	1.0838	6.4588	6.0194	3.3801	6.2558	8.0412	2.1466	6.9878	7.8795
C13	3.8262	4.4673	4.6680	2.4149	4.3069	4.5168	1.3890	4.9013	6.0259	2.7622	4.7500	5.7736		5.7736	7.0177	2.3953	5.6472	6.9149	1.3855	6.1096	3.6497	2.1435	5.0282	6.4575	3.8473	4.7430	6.0194	1.0838	6.4588	8.0412	3.3801	6.2558	7.8795	2.1466	6.9878
C14	3.8262	4.4673	4.3069	4.6680	2.4149	4.9013	4.5168	1.3890	4.7500	6.0259	2.7622	5.7736	5.7736		5.6472	7.0177	2.3953	6.1097	6.9149	1.3855	5.0282	3.6497	2.1435	4.7430	6.4575	3.8473	6.4588	6.0194	1.0838	6.2558	8.0412	3.3801	6.9878	7.8795	2.1466
C15	3.7937	3.9541	2.4187	4.9129	4.4786	2.7699	5.8843	4.5033	1.3846	5.3448	5.6195	2.3953	7.0177	5.6472		6.5707	6.5707	1.3882	7.3215	6.5876	3.8534	5.9685	3.9325	2.1407	4.9624	5.9736	3.3801	7.8413	6.0063	1.0837	7.1157	7.4988	2.1487	8.3210	7.5243
C16	3.7937	3.9541	4.4786	2.4187	4.9129	4.5033	2.7699	5.8843	5.6195	1.3846	5.3448	5.6472	2.3953	7.0177	6.5707		6.5707	6.5876	1.3882	7.3215	3.9325	3.8534	5.9685	5.9736	2.1407	4.9624	6.0063	3.3801	7.8413	7.4988	1.0837	7.1157	7.5243	2.1487	8.3210
C17	3.7937	3.9541	4.9129	4.4786	2.4187	5.8843	4.5033	2.7699	5.3448	5.6195	1.3846	7.0177	5.6472	2.3953	6.5707	6.5707		7.3215	6.5876	1.3882	5.9685	3.9325	3.8534	4.9624	5.9736	2.1407	7.8413	6.0063	3.3801	7.1157	7.4988	1.0837	8.3210	7.5243	2.1487
C18	4.3161	4.7229	2.7985	5.1343	5.0795	2.4072	5.9224	4.9271	2.4017	5.5366	6.3687	1.3855	6.9149	6.1097	1.3882	6.5876	7.3215		7.2146	7.2146	3.3856	6.0152	4.1190	3.3832	5.2993	6.7867	2.1444	7.6611	6.3334	2.1476	7.1270	8.3180	1.0834	8.1382	8.1485
C19	4.3161	4.7229	5.0795	2.7985	5.1343	4.9271	2.4072	5.9224	6.3687	2.4017	5.5366	6.1096	1.3855	6.9149	7.3215	1.3882	6.5876	7.2146		7.2146	4.1190	3.3856	6.0152	6.7867	3.3832	5.2993	6.3334	2.1444	7.6611	8.3180	2.1476	7.1270	8.1485	1.0834	8.1382
C20	4.3161	4.7229	5.1343	5.0796	2.7985	5.9224	4.9271	2.4072	5.5366	6.3687	2.4017	6.9149	6.1096	1.3855	6.5876	7.3215	1.3882	7.2146	7.2146		6.0152	4.1190	3.3856	5.2993	6.7867	3.3832	7.6611	6.3334	2.1444	7.1270	8.3180	2.1476	8.1382	8.1485	1.0834
H21	2.7693	3.6719	2.1437	2.6002	3.6519	1.0836	2.8734	3.7334	3.3764	3.2210	4.9261	2.1435	3.6497	5.0282	3.8534	3.9325	5.9685	3.3856	4.1190	6.0152		3.1158	3.1158	4.2736	3.6587	5.2977	2.4608	4.3168	5.4572	4.9370	4.7399	6.9464	4.2803	5.0138	7.0168
H22	2.7693	3.6719	3.6519	2.1437	2.6002	3.7334	1.0836	2.8734	4.9261	3.3764	3.2210	5.0282	2.1435	3.6497	5.9685	3.8534	3.9325	6.0152	3.3856	4.1190	3.1158		3.1158	5.2977	4.2736	3.6587	5.4572	2.4608	4.3168	6.9464	4.9370	4.7399	7.0168	4.2803	5.0138
H23	2.7693	3.6719	2.6002	3.6519	2.1437	2.8734	3.7334	1.0836	3.2210	4.9261	3.3764	3.6497	5.0282	2.1435	3.9325	5.9685	3.8534	4.1190	6.0152	3.3856	3.1158	3.1158		3.6587	5.2977	4.2736	4.3168	5.4572	2.4608	4.7399	6.9464	4.9370	5.0138	7.0168	4.2803
H24	2.6818	2.4016	2.1440	4.0897	3.1855	3.3749	5.2088	3.6835	1.0851	4.5986	3.9647	3.8473	6.4575	4.7430	2.1407	5.9736	4.9624	3.3832	6.7867	5.2993	4.2736	5.2977	3.6587		4.1558	4.1558	4.9310	7.3396	5.4082	2.4610	6.5666	5.7489	4.2789	7.8503	6.2621
H25	2.6818	2.4016	3.1855	2.1440	4.0897	3.6835	3.3749	5.2088	3.9647	1.0851	4.5986	4.7430	3.8473	6.4575	4.9624	2.1407	5.9736	5.2993	3.3832	6.7867	3.6587	4.2736	5.2977	4.1558		4.1558	5.4082	4.9310	7.3396	5.7489	2.4610	6.5666	6.2621	4.2789	7.8503
H26	2.6818	2.4016	4.0897	3.1855	2.1441	5.2088	3.6835	3.3749	4.5986	3.9647	1.0851	6.4575	4.7430	3.8473	5.9736	4.9624	2.1407	6.7867	5.2993	3.3832	5.2977	3.6587	4.2736	4.1558	4.1558		7.3396	5.4082	4.9310	6.5666	5.7489	2.4610	7.8503	6.2621	4.2789
H27	4.6951	5.4091	3.3919	4.9343	5.5118	2.1424	5.3312	5.2585	3.8459	5.3136	6.8856	1.0838	6.0194	6.4588	3.3801	6.0063	7.8413	2.1444	6.3334	7.6611	2.4608	5.4572	4.3168	4.9310	5.4082	7.3396		6.5984	6.5984	4.2795	6.5770	8.8803	2.4749	7.1030	8.5935
H28	4.6951	5.4091	5.5118	3.3919	4.9343	5.2585	2.1424	5.3312	6.8856	3.8459	5.3136	6.4588	1.0838	6.0194	7.8413	3.3801	6.0063	7.6611	2.1444	6.3334	4.3168	2.4608	5.4572	7.3396	4.9310	5.4082	6.5984		6.5984	8.8803	4.2795	6.5770	8.5935	2.4749	7.1030
H29	4.6951	5.4091	4.9343	5.5118	3.3919	5.3312	5.2585	2.1424	5.3136	6.8856	3.8459	6.0194	6.4588	1.0838	6.0063	7.8413	3.3801	6.3334	7.6611	2.1444	5.4572	4.3168	2.4608	5.4082	7.3396	4.9310	6.5984	6.5984		6.5770	8.8803	4.2795	7.1030	8.5935	2.4749
H30	4.6475	4.6406	3.3966	5.8590	5.2234	3.8536	6.8819	5.2376	2.1411	6.2418	6.2413	3.3801	8.0412	6.2558	1.0837	7.4988	7.1157	2.1476	8.3180	7.1270	4.9370	6.9464	4.7399	2.4610	5.7489	6.5666	4.2795	8.8803	6.5770		7.9874	7.9874	2.4783	9.3228	8.0045
H31	4.6475	4.6406	5.2234	3.3966	5.8590	5.2376	3.8536	6.8819	6.2413	2.1411	6.2418	6.2558	3.3801	8.0412	7.1157	1.0837	7.4988	7.1270	2.1476	8.3180	4.7399	4.9370	6.9464	6.5666	2.4610	5.7489	6.5770	4.2795	8.8803	7.9874		7.9874	8.0045	2.4783	9.3228
H32	4.6475	4.6406	5.8590	5.2234	3.3966	6.8819	5.2376	3.8536	6.2418	6.2413	2.1411	8.0412	6.2558	3.3801	7.4988	7.1157	1.0837	8.3180	7.1270	2.1476	6.9464	4.7399	4.9370	5.7489	6.5666	2.4610	8.8803	6.5770	4.2795	7.9874	7.9874		9.3228	8.0045	2.4783
H33	5.3994	5.7825	3.8819	6.1876	6.1260	3.3900	6.9389	5.8786	3.3850	6.5325	7.4145	2.1466	7.8795	6.9878	2.1487	7.5243	8.3210	1.0834	8.1485	8.1382	4.2803	7.0168	5.0138	4.2789	6.2621	7.8503	2.4749	8.5935	7.1030	2.4783	8.0045	9.3228		9.0290	9.0290
H34	5.3994	5.7825	6.1260	3.8819	6.1876	5.8786	3.3900	6.9389	7.4145	3.3850	6.5325	6.9878	2.1466	7.8795	8.3210	2.1487	7.5243	8.1382	1.0834	8.1485	5.0138	4.2803	7.0168	7.8503	4.2789	6.2621	7.1030	2.4749	8.5935	9.3228	2.4783	8.0045	9.0290		9.0290
H35	5.3994	5.7825	6.1876	6.1260	3.8819	6.9389	5.8786	3.3900	6.5325	7.4145	3.3850	7.8795	6.9878	2.1466	7.5243	8.3210	2.1487	8.1485	8.1382	1.0834	7.0168	5.0138	4.2803	6.2621	7.8503	4.2789	8.5935	7.1030	2.4749	8.0045	9.3228	2.4783	9.0290	9.0290

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	122.820		C1	C3	C9	118.744
C1	C4	C7	122.820		C1	C4	C10	118.744
C1	C5	C8	122.820		C1	C5	C11	118.744
H2	C1	C3	105.826		H2	C1	C4	105.826
H2	C1	C5	105.826		C3	C1	C4	112.857
C3	C1	C5	112.857		C3	C6	C12	120.674
C3	C6	H21	119.625		C3	C9	C15	121.064
C3	C9	H24	119.252		C4	C1	C5	112.857
C4	C7	C13	120.674		C4	C7	H22	119.625
C4	C10	C16	121.064		C4	C10	H25	119.252
C5	C8	C14	120.674		C5	C8	H23	119.624
C5	C11	C17	121.064		C5	C11	H26	119.252
C6	C3	C9	118.426		C6	C12	C18	120.361
C6	C12	H27	119.580		C7	C4	C10	118.426
C7	C13	C19	120.361		C7	C13	H28	119.580
C8	C5	C11	118.426		C8	C14	C20	120.361
C8	C14	H29	119.580		C9	C15	C18	120.035
C9	C15	H30	119.828		C10	C16	C19	120.035
C10	C16	H31	119.828		C11	C17	C20	120.036
C11	C17	H32	119.828		C12	C5	H21	26.426
C12	C18	C15	119.439		C12	C18	H33	120.294
C13	C7	H22	119.699		C13	C19	C16	119.439
C13	C19	H34	120.294		C14	C8	H23	119.699
C14	C20	C17	119.439		C14	C20	H35	120.294
C15	C9	H24	119.683		C15	C18	H33	120.266
C16	C10	H25	119.683		C16	C19	H34	120.266
C17	C11	H26	119.684		C17	C20	H35	120.266
C18	C12	H27	120.059		C18	C15	H30	120.136
C19	C13	H28	120.059		C19	C16	H31	120.136
C20	C14	H29	120.059		C20	C17	H32	120.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.054
2	H	0.110
3	C	-0.007
4	C	-0.007
5	C	-0.007
6	C	-0.114
7	C	-0.114
8	C	-0.114
9	C	-0.126
10	C	-0.126
11	C	-0.126
12	C	-0.121
13	C	-0.121
14	C	-0.121
15	C	-0.115
16	C	-0.115
17	C	-0.115
18	C	-0.127
19	C	-0.127
20	C	-0.127
21	H	0.127
22	H	0.127
23	H	0.127
24	H	0.110
25	H	0.110
26	H	0.110
27	H	0.118
28	H	0.118
29	H	0.118
30	H	0.116
31	H	0.116
32	H	0.116
33	H	0.118
34	H	0.118
35	H	0.118

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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -106.209 0.000 0.000 y 0.000 -106.209 0.000 z 0.000 0.000 -105.401

Traceless   x y z x -0.404 0.000 0.000 y 0.000 -0.404 0.000 z 0.000 0.000 0.808

Polar 3z2-r2 1.615 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	33.026	0.001	0.000
y	0.001	33.027	-0.000
z	0.000	-0.000	25.301

<r²> (average value of r²) Ų

<r2>	1389.802
(<r2>)1/2	37.280