All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-733.224019
Energy at 298.15K
HF Energy	-733.224019
Nuclear repulsion energy	1279.877224

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 B3PW91/6-31G

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	3237	3100	6.74
2	A	3226	3090	24.48
3	A	3215	3079	42.50
4	A	3204	3068	0.02
5	A	3195	3060	5.00
6	A	3029	2901	11.28
7	A	1678	1607	0.00
8	A	1651	1581	3.35
9	A	1555	1489	1.48
10	A	1507	1443	13.15
11	A	1392	1333	1.12
12	A	1373	1315	1.56
13	A	1239	1187	0.42
14	A	1222	1170	0.07
15	A	1209	1158	0.00
16	A	1131	1083	12.19
17	A	1072	1026	0.12
18	A	1038	994	0.04
19	A	1035	992	0.07
20	A	1009	966	0.00
21	A	963	923	1.29
22	A	886	849	0.00
23	A	852	816	4.95
24	A	762	730	30.11
25	A	733	702	30.30
26	A	690	661	4.72
27	A	649	621	0.45
28	A	486	466	2.84
29	A	425	407	0.01
30	A	274	262	0.07
31	A	217	208	0.51
32	A	90	87	0.24
33	A	44	42	0.00
34	E	3236	3099	29.19
34	E	3236	3099	29.18
35	E	3226	3089	30.21
35	E	3226	3089	30.23
36	E	3215	3079	13.12
36	E	3215	3079	13.12
37	E	3204	3068	0.51
37	E	3204	3068	0.51
38	E	3195	3060	6.53
38	E	3195	3060	6.53
39	E	1672	1601	11.40
39	E	1672	1601	11.40
40	E	1656	1586	0.34
40	E	1656	1586	0.34
41	E	1555	1489	28.34
41	E	1555	1489	28.33
42	E	1513	1449	4.75
42	E	1513	1449	4.75
43	E	1404	1344	0.21
43	E	1404	1344	0.21
44	E	1393	1334	1.04
44	E	1393	1334	1.04
45	E	1304	1249	1.77
45	E	1304	1249	1.77
46	E	1243	1190	0.77
46	E	1243	1190	0.77
47	E	1236	1183	1.68
47	E	1236	1183	1.68
48	E	1222	1170	0.07
48	E	1222	1170	0.07
49	E	1126	1078	0.68
49	E	1126	1078	0.68
50	E	1073	1028	9.66
50	E	1073	1028	9.66
51	E	1040	996	1.06
51	E	1040	996	1.06
52	E	1035	991	0.13
52	E	1035	991	0.13
53	E	1007	965	0.05
53	E	1007	965	0.05
54	E	961	921	2.17
54	E	961	921	2.17
55	E	893	855	0.76
55	E	893	855	0.76
56	E	883	845	0.00
56	E	883	845	0.00
57	E	790	757	25.35
57	E	790	757	25.35
58	E	732	702	47.19
58	E	732	701	47.19
59	E	652	625	2.98
59	E	652	625	2.98
60	E	634	607	15.03
60	E	634	607	15.03
61	E	515	493	4.73
61	E	515	493	4.73
62	E	422	404	0.21
62	E	422	404	0.21
63	E	304	292	0.61
63	E	304	292	0.61
64	E	236	226	0.74
64	E	236	226	0.74
65	E	65	62	0.12
65	E	65	62	0.12
66	E	29	28	0.05
66	E	29	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64811.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 62070.2 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 B3PW91/6-31G

A	B	C
0.01288	0.01288	0.00752

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

Geometric Data calculated at B3PW91/6-31G

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	1.845
C3	0.000	1.471	0.325
C4	1.274	-0.736	0.325
C5	-1.274	-0.736	0.325
C6	0.701	1.937	-0.796
C7	1.327	-1.575	-0.796
C8	-2.028	-0.361	-0.796
C9	-0.745	2.392	1.080
C10	2.444	-0.551	1.080
C11	-1.699	-1.841	1.080
C12	0.654	3.288	-1.155
C13	2.520	-2.211	-1.155
C14	-3.175	-1.077	-1.155
C15	-0.791	3.741	0.726
C16	3.635	-1.186	0.726
C17	-2.844	-2.555	0.726
C18	-0.090	4.194	-0.397
C19	3.677	-2.019	-0.397
C20	-3.587	-2.175	-0.397
H21	1.295	1.242	-1.381
H22	0.428	-1.743	-1.381
H23	-1.724	0.500	-1.381
H24	-1.296	2.044	1.951
H25	2.418	0.100	1.951
H26	-1.123	-2.144	1.951
H27	1.206	3.631	-2.026
H28	2.541	-2.860	-2.026
H29	-3.747	-0.771	-2.026
H30	-1.369	4.438	1.325
H31	4.528	-1.034	1.325
H32	-3.159	-3.404	1.325
H33	-0.121	5.244	-0.674
H34	4.602	-2.517	-0.674
H35	-4.481	-2.727	-0.674

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		1.1005	1.5299	1.5299	1.5299	2.5717	2.5717	2.5717	2.5280	2.5280	2.5280	3.8531	3.8531	3.8531	3.8236	3.8236	3.8236	4.3477	4.3477	4.3477	2.7819	2.7819	2.7819	2.7043	2.7043	2.7043	4.7232	4.7232	4.7232	4.6804	4.6804	4.6804	5.4333	5.4333	5.4333
H2	1.1005		2.1152	2.1152	2.1152	3.3488	3.3488	3.3488	2.6196	2.6196	2.6196	4.4987	4.4987	4.4987	3.9841	3.9841	3.9841	4.7566	4.7566	4.7566	3.6917	3.6917	3.6917	2.4226	2.4226	2.4226	5.4421	5.4421	5.4421	4.6733	4.6733	4.6733	5.8183	5.8183	5.8183
C3	1.5299	2.1152		2.5486	2.5486	1.4016	3.5071	2.9542	1.4047	3.2609	3.7989	2.4331	4.7012	4.3320	2.4364	4.5204	4.9462	2.8184	5.1214	5.1660	2.1546	3.6644	2.6127	2.1561	3.2203	4.1201	3.4123	5.5446	4.9595	3.4166	5.2702	5.8951	3.9041	6.1709	6.2206
C4	1.5299	2.1152	2.5486		2.5486	2.9542	1.4016	3.5071	3.7989	1.4047	3.2609	4.3320	2.4331	4.7012	4.9462	2.4364	4.5204	5.1660	2.8184	5.1214	2.6127	2.1546	3.6644	4.1201	2.1561	3.2203	4.9595	3.4123	5.5446	5.8951	3.4166	5.2702	6.2206	3.9041	6.1709
C5	1.5299	2.1152	2.5486	2.5486		3.5071	2.9542	1.4016	3.2609	3.7989	1.4047	4.7012	4.3320	2.4331	4.5204	4.9462	2.4364	5.1214	5.1660	2.8184	3.6644	2.6127	2.1546	3.2203	4.1201	2.1561	5.5446	4.9595	3.4123	5.2702	5.8951	3.4166	6.1709	6.2206	3.9041
C6	2.5717	3.3488	1.4016	2.9542	3.5071		3.5673	3.5673	2.4121	3.5702	4.8532	1.3990	4.5430	4.9226	2.7919	4.5467	5.9212	2.4251	4.9666	5.9543	1.0853	3.7357	2.8781	3.3972	3.7237	5.2461	2.1534	5.2824	5.3506	3.8778	5.2881	6.9226	3.4097	5.9216	6.9719
C7	2.5717	3.3488	3.5071	1.4016	2.9542	3.5673		3.5673	4.8532	2.4121	3.5702	4.9226	1.3990	4.5430	5.9212	2.7919	4.5467	5.9543	2.4251	4.9666	2.8781	1.0853	3.7357	5.2461	3.3972	3.7237	5.3506	2.1534	5.2824	6.9226	3.8778	5.2881	6.9719	3.4097	5.9216
C8	2.5717	3.3488	2.9542	3.5071	1.4016	3.5673	3.5673		3.5702	4.8532	2.4121	4.5430	4.9226	1.3990	4.5467	5.9212	2.7919	4.9666	5.9543	2.4251	3.7357	2.8781	1.0853	3.7237	5.2461	3.3972	5.2824	5.3506	2.1534	5.2881	6.9226	3.8778	5.9216	6.9719	3.4097
C9	2.5280	2.6196	1.4047	3.7989	3.2609	2.4121	4.8532	3.5702		4.3398	4.3398	2.7854	6.0701	4.7892	1.3954	5.6669	5.3861	2.4205	6.4188	5.5785	3.3976	4.9533	3.2550	1.0871	4.0024	4.6346	3.8713	6.9303	5.3539	2.1526	6.2928	6.2839	3.4054	7.4676	6.5750
C10	2.5280	2.6196	3.2609	1.4047	3.7989	3.5702	2.4121	4.8532	4.3398		4.3398	4.7892	2.7854	6.0701	5.3861	1.3954	5.6669	5.5785	2.4205	6.4188	3.2550	3.3976	4.9533	4.6346	1.0871	4.0024	5.3539	3.8713	6.9303	6.2839	2.1526	6.2928	6.5750	3.4054	7.4676
C11	2.5280	2.6196	3.7989	3.2609	1.4047	4.8532	3.5702	2.4121	4.3398	4.3398		6.0701	4.7892	2.7854	5.6669	5.3861	1.3954	6.4188	5.5785	2.4205	4.9533	3.2550	3.3976	4.0024	4.6346	1.0871	6.9303	5.3539	3.8713	6.2928	6.2839	2.1526	7.4676	6.5750	3.4054
C12	3.8531	4.4987	2.4331	4.3320	4.7012	1.3990	4.9226	4.5430	2.7854	4.7892	6.0701		5.8065	5.8065	2.4146	5.6951	7.0655	1.3965	6.1546	6.9577	2.1554	5.0409	3.6709	3.8725	4.7876	6.5048	1.0860	6.4892	6.0503	3.4009	6.3110	8.0919	2.1581	7.0363	7.9229
C13	3.8531	4.4987	4.7012	2.4331	4.3320	4.5430	1.3990	4.9226	6.0701	2.7854	4.7892	5.8065		5.8065	7.0655	2.4146	5.6951	6.9577	1.3965	6.1546	3.6709	2.1554	5.0409	6.5048	3.8725	4.7876	6.0503	1.0860	6.4892	8.0919	3.4009	6.3110	7.9229	2.1581	7.0363
C14	3.8531	4.4987	4.3320	4.7012	2.4331	4.9226	4.5430	1.3990	4.7892	6.0701	2.7854	5.8065	5.8065		5.6951	7.0655	2.4146	6.1546	6.9577	1.3965	5.0409	3.6709	2.1554	4.7876	6.5048	3.8725	6.4892	6.0503	1.0860	6.3110	8.0919	3.4009	7.0363	7.9229	2.1581
C15	3.8236	3.9841	2.4364	4.9462	4.5204	2.7919	5.9212	4.5467	1.3954	5.3861	5.6669	2.4146	7.0655	5.6951		6.6227	6.6227	1.3988	7.3758	6.6391	3.8771	5.9997	3.9760	2.1529	5.0056	6.0205	3.4011	7.8891	6.0552	1.0859	7.1723	7.5514	2.1597	8.3784	7.5762
C16	3.8236	3.9841	4.5204	2.4364	4.9462	4.5467	2.7919	5.9212	5.6669	1.3954	5.3861	5.6951	2.4146	7.0655	6.6227		6.6227	6.6391	1.3988	7.3758	3.9760	3.8771	5.9997	6.0205	2.1529	5.0056	6.0552	3.4011	7.8891	7.5514	1.0859	7.1723	7.5762	2.1597	8.3784
C17	3.8236	3.9841	4.9462	4.5204	2.4364	5.9212	4.5467	2.7919	5.3861	5.6669	1.3954	7.0655	5.6951	2.4146	6.6227	6.6227		7.3758	6.6391	1.3988	5.9997	3.9760	3.8771	5.0056	6.0205	2.1529	7.8891	6.0552	3.4011	7.1723	7.5514	1.0859	8.3784	7.5762	2.1597
C18	4.3477	4.7566	2.8184	5.1660	5.1214	2.4251	5.9543	4.9666	2.4205	5.5785	6.4188	1.3965	6.9577	6.1546	1.3988	6.6391	7.3758		7.2663	7.2663	3.4059	6.0404	4.1571	3.4041	5.3447	6.8377	2.1563	7.7028	6.3782	2.1586	7.1845	8.3739	1.0857	8.1932	8.2007
C19	4.3477	4.7566	5.1214	2.8184	5.1660	4.9666	2.4251	5.9543	6.4188	2.4205	5.5785	6.1546	1.3965	6.9577	7.3758	1.3988	6.6391	7.2663		7.2663	4.1571	3.4059	6.0404	6.8377	3.4041	5.3447	6.3782	2.1563	7.7028	8.3739	2.1586	7.1845	8.2007	1.0857	8.1932
C20	4.3477	4.7566	5.1660	5.1214	2.8184	5.9543	4.9666	2.4251	5.5785	6.4188	2.4205	6.9577	6.1546	1.3965	6.6391	7.3758	1.3988	7.2663	7.2663		6.0404	4.1571	3.4059	5.3447	6.8377	3.4041	7.7028	6.3782	2.1563	7.1845	8.3739	2.1586	8.1932	8.2007	1.0857
H21	2.7819	3.6917	2.1546	2.6127	3.6644	1.0853	2.8781	3.7357	3.3976	3.2550	4.9533	2.1554	3.6709	5.0409	3.8771	3.9760	5.9997	3.4059	4.1571	6.0404		3.1086	3.1086	4.2962	3.6971	5.3308	2.4752	4.3353	5.4676	4.9630	4.7909	6.9825	4.3029	5.0563	7.0436
H22	2.7819	3.6917	3.6644	2.1546	2.6127	3.7357	1.0853	2.8781	4.9533	3.3976	3.2550	5.0409	2.1554	3.6709	5.9997	3.8771	3.9760	6.0404	3.4059	4.1571	3.1086		3.1086	5.3308	4.2962	3.6971	5.4676	2.4752	4.3353	6.9825	4.9630	4.7909	7.0436	4.3029	5.0563
H23	2.7819	3.6917	2.6127	3.6644	2.1546	2.8781	3.7357	1.0853	3.2550	4.9533	3.3976	3.6709	5.0409	2.1554	3.9760	5.9997	3.8771	4.1571	6.0404	3.4059	3.1086	3.1086		3.6971	5.3308	4.2962	4.3353	5.4676	2.4752	4.7909	6.9825	4.9630	5.0563	7.0436	4.3029
H24	2.7043	2.4226	2.1561	4.1201	3.2203	3.3972	5.2461	3.7237	1.0871	4.6346	4.0024	3.8725	6.5048	4.7876	2.1529	6.0205	5.0056	3.4041	6.8377	5.3447	4.2962	5.3308	3.6971		4.1921	4.1921	4.9584	7.3880	5.4541	2.4752	6.6165	5.7924	4.3016	7.9038	6.3080
H25	2.7043	2.4226	3.2203	2.1561	4.1201	3.7237	3.3972	5.2461	4.0024	1.0871	4.6346	4.7876	3.8725	6.5048	5.0056	2.1529	6.0205	5.3447	3.4041	6.8377	3.6971	4.2962	5.3308	4.1921		4.1921	5.4541	4.9584	7.3880	5.7924	2.4752	6.6165	6.3080	4.3016	7.9038
H26	2.7043	2.4226	4.1201	3.2203	2.1561	5.2461	3.7237	3.3972	4.6346	4.0024	1.0871	6.5048	4.7876	3.8725	6.0205	5.0056	2.1529	6.8377	5.3447	3.4041	5.3308	3.6971	4.2962	4.1921	4.1921		7.3880	5.4541	4.9584	6.6165	5.7924	2.4752	7.9038	6.3080	4.3016
H27	4.7232	5.4421	3.4123	4.9595	5.5446	2.1534	5.3506	5.2824	3.8713	5.3539	6.9303	1.0860	6.0503	6.4892	3.4011	6.0552	7.8891	2.1563	6.3782	7.7028	2.4752	5.4676	4.3353	4.9584	5.4541	7.3880		6.6262	6.6262	4.3019	6.6344	8.9314	2.4879	7.1521	8.6357
H28	4.7232	5.4421	5.5446	3.4123	4.9595	5.2824	2.1534	5.3506	6.9303	3.8713	5.3539	6.4892	1.0860	6.0503	7.8891	3.4011	6.0552	7.7028	2.1563	6.3782	4.3353	2.4752	5.4676	7.3880	4.9584	5.4541	6.6262		6.6262	8.9314	4.3019	6.6344	8.6357	2.4879	7.1521
H29	4.7232	5.4421	4.9595	5.5446	3.4123	5.3506	5.2824	2.1534	5.3539	6.9303	3.8713	6.0503	6.4892	1.0860	6.0552	7.8891	3.4011	6.3782	7.7028	2.1563	5.4676	4.3353	2.4752	5.4541	7.3880	4.9584	6.6262	6.6262		6.6344	8.9314	4.3019	7.1521	8.6357	2.4879
H30	4.6804	4.6733	3.4166	5.8951	5.2702	3.8778	6.9226	5.2881	2.1526	6.2839	6.2928	3.4009	8.0919	6.3110	1.0859	7.5514	7.1723	2.1586	8.3739	7.1845	4.9630	6.9825	4.7909	2.4752	5.7924	6.6165	4.3019	8.9314	6.6344		8.0441	8.0441	2.4901	9.3815	8.0627
H31	4.6804	4.6733	5.2702	3.4166	5.8951	5.2881	3.8778	6.9226	6.2928	2.1526	6.2839	6.3110	3.4009	8.0919	7.1723	1.0859	7.5514	7.1845	2.1586	8.3739	4.7909	4.9630	6.9825	6.6165	2.4752	5.7924	6.6344	4.3019	8.9314	8.0441		8.0441	8.0627	2.4901	9.3815
H32	4.6804	4.6733	5.8951	5.2702	3.4166	6.9226	5.2881	3.8778	6.2839	6.2928	2.1526	8.0919	6.3110	3.4009	7.5514	7.1723	1.0859	8.3739	7.1845	2.1586	6.9825	4.7909	4.9630	5.7924	6.6165	2.4752	8.9314	6.6344	4.3019	8.0441	8.0441		9.3815	8.0627	2.4901
H33	5.4333	5.8183	3.9041	6.2206	6.1709	3.4097	6.9719	5.9216	3.4054	6.5750	7.4676	2.1581	7.9229	7.0363	2.1597	7.5762	8.3784	1.0857	8.2007	8.1932	4.3029	7.0436	5.0563	4.3016	6.3080	7.9038	2.4879	8.6357	7.1521	2.4901	8.0627	9.3815		9.0845	9.0845
H34	5.4333	5.8183	6.1709	3.9041	6.2206	5.9216	3.4097	6.9719	7.4676	3.4054	6.5750	7.0363	2.1581	7.9229	8.3784	2.1597	7.5762	8.1932	1.0857	8.2007	5.0563	4.3029	7.0436	7.9038	4.3016	6.3080	7.1521	2.4879	8.6357	9.3815	2.4901	8.0627	9.0845		9.0845
H35	5.4333	5.8183	6.2206	6.1709	3.9041	6.9719	5.9216	3.4097	6.5750	7.4676	3.4054	7.9229	7.0363	2.1581	7.5762	8.3784	2.1597	8.2007	8.1932	1.0857	7.0436	5.0563	4.3029	6.3080	7.9038	4.3016	8.6357	7.1521	2.4879	8.0627	9.3815	2.4901	9.0845	9.0845

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	122.566		C1	C3	C9	118.900
C1	C4	C7	122.566		C1	C4	C10	118.900
C1	C5	C8	122.566		C1	C5	C11	118.900
H2	C1	C3	105.894		H2	C1	C4	105.894
H2	C1	C5	105.894		C3	C1	C4	112.800
C3	C1	C5	112.800		C3	C6	C12	120.627
C3	C6	H21	119.538		C3	C9	C15	120.951
C3	C9	H24	119.287		C4	C1	C5	112.800
C4	C7	C13	120.627		C4	C7	H22	119.539
C4	C10	C16	120.951		C4	C10	H25	119.287
C5	C8	C14	120.627		C5	C8	H23	119.538
C5	C11	C17	120.951		C5	C11	H26	119.287
C6	C3	C9	118.528		C6	C12	C18	120.335
C6	C12	H27	119.593		C7	C4	C10	118.528
C7	C13	C19	120.335		C7	C13	H28	119.593
C8	C5	C11	118.528		C8	C14	C20	120.335
C8	C14	H29	119.593		C9	C15	C18	120.060
C9	C15	H30	119.834		C10	C16	C19	120.060
C10	C16	H31	119.834		C11	C17	C20	120.060
C11	C17	H32	119.834		C12	C5	H21	26.316
C12	C18	C15	119.499		C12	C18	H33	120.268
C13	C7	H22	119.830		C13	C19	C16	119.499
C13	C19	H34	120.268		C14	C8	H23	119.830
C14	C20	C17	119.499		C14	C20	H35	120.268
C15	C9	H24	119.762		C15	C18	H33	120.233
C16	C10	H25	119.762		C16	C19	H34	120.233
C17	C11	H26	119.762		C17	C20	H35	120.233
C18	C12	H27	120.071		C18	C15	H30	120.106
C19	C13	H28	120.071		C19	C16	H31	120.106
C20	C14	H29	120.071		C20	C17	H32	120.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.384
2	H	0.175
3	C	0.085
4	C	0.085
5	C	0.085
6	C	-0.177
7	C	-0.177
8	C	-0.177
9	C	-0.167
10	C	-0.167
11	C	-0.167
12	C	-0.170
13	C	-0.170
14	C	-0.170
15	C	-0.166
16	C	-0.166
17	C	-0.166
18	C	-0.155
19	C	-0.155
20	C	-0.155
21	H	0.177
22	H	0.177
23	H	0.177
24	H	0.162
25	H	0.162
26	H	0.162
27	H	0.160
28	H	0.160
29	H	0.160
30	H	0.160
31	H	0.160
32	H	0.160
33	H	0.159
34	H	0.159
35	H	0.159

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	0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -104.714 0.000 0.000 y 0.000 -104.714 0.000 z 0.000 0.000 -103.893

Traceless   x y z x -0.410 0.000 0.000 y 0.000 -0.410 0.000 z 0.000 0.000 0.821

Polar 3z2-r2 1.642 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	29.051	0.000	0.000
y	0.000	29.052	0.000
z	0.000	0.000	22.332

<r²> (average value of r²) Ų

<r2>	1407.626
(<r2>)1/2	37.518