CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31+G**

	hartrees
Energy at 0K	-732.949345
Energy at 298.15K
HF Energy	-732.074210
Nuclear repulsion energy	1282.452572

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 B2PLYP=FULLultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3239	5.73
2	A	3232	3232	17.46
3	A	3222	3222	31.46
4	A	3213	3213	0.00
5	A	3201	3201	7.53
6	A	3056	3056	9.92
7	A	1662	1662	0.00
8	A	1637	1637	2.49
9	A	1540	1540	8.41
10	A	1490	1490	9.35
11	A	1382	1382	0.51
12	A	1353	1353	1.94
13	A	1217	1217	0.52
14	A	1196	1196	0.12
15	A	1193	1193	0.02
16	A	1115	1115	12.77
17	A	1056	1056	0.08
18	A	1019	1019	0.11
19	A	978	978	0.01
20	A	972	972	0.04
21	A	926	926	0.58
22	A	860	860	0.01
23	A	833	833	2.29
24	A	742	742	45.69
25	A	698	698	21.10
26	A	664	664	0.57
27	A	630	630	0.85
28	A	474	474	3.64
29	A	414	414	0.01
30	A	272	272	0.10
31	A	213	213	0.42
32	A	85	85	0.23
33	A	43	43	0.00
34	E	3239	3239	24.93
34	E	3239	3239	24.93
35	E	3231	3231	21.21
35	E	3231	3231	21.21
36	E	3222	3222	7.14
36	E	3222	3222	7.14
37	E	3212	3212	0.01
37	E	3212	3212	0.01
38	E	3201	3201	5.88
38	E	3201	3201	5.88
39	E	1656	1656	13.38
39	E	1656	1656	13.39
40	E	1641	1641	0.52
40	E	1641	1641	0.52
41	E	1539	1539	13.04
41	E	1539	1539	18.24
42	E	1496	1496	3.99
42	E	1496	1496	4.00
43	E	1390	1390	1.73
43	E	1389	1389	1.74
44	E	1376	1376	0.12
44	E	1376	1376	0.12
45	E	1293	1293	3.20
45	E	1293	1293	3.20
46	E	1222	1222	0.83
46	E	1222	1222	0.83
47	E	1215	1215	0.89
47	E	1215	1215	0.88
48	E	1193	1193	0.02
48	E	1193	1193	0.02
49	E	1110	1110	0.52
49	E	1110	1110	0.51
50	E	1059	1059	8.86
50	E	1059	1059	8.85
51	E	1019	1019	0.98
51	E	1019	1019	1.00
52	E	977	977	0.07
52	E	977	977	0.07
53	E	971	971	0.04
53	E	970	970	0.04
54	E	925	925	1.50
54	E	925	925	1.50
55	E	879	879	1.21
55	E	878	878	1.21
56	E	857	857	0.07
56	E	857	857	0.07
57	E	759	759	44.81
57	E	759	759	44.92
58	E	695	695	36.30
58	E	695	695	36.19
59	E	634	634	1.80
59	E	634	634	1.81
60	E	614	614	12.46
60	E	613	613	12.49
61	E	500	500	4.76
61	E	500	500	4.76
62	E	410	410	0.19
62	E	410	410	0.19
63	E	298	298	0.52
63	E	298	298	0.52
64	E	235	235	0.63
64	E	235	235	0.63
65	E	63	63	0.15
65	E	62	62	0.15
66	E	27	27	0.04
66	E	25	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64064.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64064.6 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 B2PLYP=FULLultrafine/6-31+G**

A	B	C
0.01294	0.01294	0.00759

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
H2	0.000	0.000	1.865
C3	0.000	1.466	0.343
C4	1.269	-0.733	0.343
C5	-1.269	-0.733	0.343
C6	0.678	1.920	-0.795
C7	1.324	-1.547	-0.795
C8	-2.001	-0.373	-0.795
C9	-0.737	2.391	1.098
C10	2.439	-0.558	1.098
C11	-1.702	-1.833	1.098
C12	0.614	3.265	-1.174
C13	2.520	-2.164	-1.174
C14	-3.134	-1.101	-1.174
C15	-0.800	3.734	0.725
C16	3.633	-1.175	0.725
C17	-2.834	-2.559	0.725
C18	-0.124	4.176	-0.416
C19	3.679	-1.981	-0.416
C20	-3.555	-2.196	-0.416
H21	1.264	1.225	-1.385
H22	0.429	-1.707	-1.385
H23	-1.693	0.482	-1.385
H24	-1.268	2.052	1.981
H25	2.411	0.072	1.981
H26	-1.143	-2.124	1.981
H27	1.146	3.598	-2.057
H28	2.543	-2.792	-2.057
H29	-3.689	-0.806	-2.057
H30	-1.371	4.433	1.324
H31	4.525	-1.029	1.324
H32	-3.154	-3.404	1.324
H33	-0.169	5.219	-0.708
H34	4.604	-2.463	-0.708
H35	-4.435	-2.756	-0.708

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		1.0961	1.5261	1.5261	1.5261	2.5672	2.5672	2.5672	2.5233	2.5233	2.5233	3.8480	3.8480	3.8480	3.8189	3.8189	3.8188	4.3429	4.3429	4.3429	2.7812	2.7812	2.7812	2.6996	2.6996	2.6996	4.7163	4.7163	4.7163	4.6736	4.6736	4.6736	5.4265	5.4265	5.4265
H2	1.0961		2.1128	2.1128	2.1128	3.3496	3.3496	3.3496	2.6167	2.6167	2.6167	4.5018	4.5018	4.5018	3.9851	3.9851	3.9851	4.7603	4.7603	4.7603	3.6956	3.6956	3.6956	2.4149	2.4149	2.4149	5.4443	5.4443	5.4443	4.6718	4.6718	4.6718	5.8211	5.8211	5.8211
C3	1.5261	2.1128		2.5384	2.5384	1.4003	3.4816	2.9463	1.4029	3.2574	3.7881	2.4318	4.6717	4.3253	2.4354	4.5076	4.9373	2.8177	5.0976	5.1591	2.1541	3.6377	2.6111	2.1531	3.2307	4.1080	3.4090	5.5090	4.9527	3.4133	5.2593	5.8841	3.9014	6.1431	6.2126
C4	1.5261	2.1128	2.5384		2.5384	2.9463	1.4003	3.4816	3.7881	1.4029	3.2574	4.3253	2.4318	4.6717	4.9373	2.4354	4.5076	5.1591	2.8177	5.0976	2.6111	2.1541	3.6377	4.1080	2.1531	3.2307	4.9527	3.4090	5.5090	5.8841	3.4133	5.2593	6.2126	3.9014	6.1431
C5	1.5261	2.1128	2.5384	2.5384		3.4816	2.9463	1.4003	3.2574	3.7881	1.4029	4.6717	4.3253	2.4318	4.5076	4.9373	2.4354	5.0976	5.1591	2.8177	3.6377	2.6111	2.1541	3.2307	4.1080	2.1531	5.5090	4.9527	3.4090	5.2593	5.8841	3.4133	6.1431	6.2126	3.9014
C6	2.5672	3.3496	1.4003	2.9463	3.4816		3.5263	3.5263	2.4093	3.5806	4.8304	1.3986	4.4961	4.8783	2.7901	4.5411	5.8912	2.4244	4.9357	5.9155	1.0835	3.6826	2.8344	3.3929	3.7582	5.2322	2.1513	5.2218	5.3001	3.8741	5.2902	6.8932	3.4073	5.8851	6.9291
C7	2.5672	3.3496	3.4816	1.4003	2.9463	3.5263		3.5263	4.8304	2.4093	3.5806	4.8783	1.3986	4.4961	5.8912	2.7901	4.5411	5.9155	2.4244	4.9357	2.8344	1.0835	3.6826	5.2322	3.3929	3.7582	5.3001	2.1513	5.2218	6.8932	3.8741	5.2902	6.9291	3.4073	5.8851
C8	2.5672	3.3496	2.9463	3.4816	1.4003	3.5263	3.5263		3.5806	4.8304	2.4093	4.4961	4.8783	1.3986	4.5411	5.8912	2.7901	4.9357	5.9155	2.4244	3.6826	2.8344	1.0835	3.7582	5.2322	3.3929	5.2218	5.3001	2.1513	5.2902	6.8932	3.8741	5.8851	6.9291	3.4073
C9	2.5233	2.6167	1.4029	3.7881	3.2574	2.4093	4.8304	3.5806		4.3331	4.3331	2.7831	6.0425	4.8061	1.3952	5.6522	5.3892	2.4197	6.3950	5.5920	3.3946	4.9307	3.2743	1.0855	4.0078	4.6186	3.8672	6.8966	5.3750	2.1507	6.2792	6.2830	3.4030	7.4394	6.5901
C10	2.5233	2.6167	3.2574	1.4029	3.7881	3.5806	2.4093	4.8304	4.3331		4.3331	4.8061	2.7831	6.0425	5.3892	1.3952	5.6522	5.5920	2.4197	6.3950	3.2743	3.3946	4.9307	4.6186	1.0855	4.0078	5.3750	3.8672	6.8966	6.2830	2.1507	6.2792	6.5901	3.4030	7.4394
C11	2.5233	2.6167	3.7881	3.2574	1.4029	4.8304	3.5806	2.4093	4.3331	4.3331		6.0425	4.8061	2.7831	5.6522	5.3892	1.3952	6.3950	5.5920	2.4197	4.9307	3.2743	3.3946	4.0078	4.6186	1.0855	6.8966	5.3750	3.8672	6.2792	6.2830	2.1507	7.4394	6.5901	3.4030
C12	3.8480	4.5018	2.4318	4.3253	4.6717	1.3986	4.8783	4.4961	2.7831	4.8061	6.0425		5.7536	5.7536	2.4132	5.6947	7.0293	1.3960	6.1219	6.9111	2.1511	4.9793	3.6204	3.8686	4.8345	6.4867	1.0841	6.4170	5.9887	3.3981	6.3222	8.0565	2.1563	6.9962	7.8713
C13	3.8480	4.5018	4.6717	2.4318	4.3253	4.4961	1.3986	4.8783	6.0425	2.7831	4.8061	5.7536		5.7536	7.0293	2.4132	5.6947	6.9111	1.3960	6.1219	3.6204	2.1511	4.9793	6.4867	3.8686	4.8345	5.9887	1.0841	6.4170	8.0565	3.3981	6.3222	7.8713	2.1563	6.9962
C14	3.8480	4.5018	4.3253	4.6717	2.4318	4.8783	4.4961	1.3986	4.8061	6.0425	2.7831	5.7536	5.7536		5.6947	7.0293	2.4132	6.1219	6.9111	1.3960	4.9793	3.6204	2.1511	4.8345	6.4867	3.8686	6.4170	5.9887	1.0841	6.3222	8.0565	3.3981	6.9962	7.8713	2.1563
C15	3.8189	3.9851	2.4354	4.9373	4.5076	2.7901	5.8912	4.5411	1.3952	5.3892	5.6522	2.4132	7.0293	5.6947		6.6140	6.6140	1.3982	7.3494	6.6373	3.8735	5.9634	3.9781	2.1511	5.0291	6.0011	3.3980	7.8418	6.0582	1.0840	7.1690	7.5402	2.1578	8.3461	7.5756
C16	3.8189	3.9851	4.5076	2.4354	4.9373	4.5411	2.7901	5.8912	5.6522	1.3952	5.3892	5.6947	2.4132	7.0293	6.6140		6.6140	6.6373	1.3982	7.3494	3.9781	3.8735	5.9634	6.0011	2.1511	5.0291	6.0582	3.3980	7.8418	7.5402	1.0840	7.1690	7.5756	2.1578	8.3461
C17	3.8188	3.9851	4.9373	4.5076	2.4354	5.8912	4.5411	2.7901	5.3892	5.6522	1.3952	7.0293	5.6947	2.4132	6.6140	6.6140		7.3494	6.6373	1.3982	5.9634	3.9781	3.8735	5.0291	6.0011	2.1511	7.8418	6.0582	3.3980	7.1690	7.5402	1.0840	8.3461	7.5756	2.1578
C18	4.3429	4.7603	2.8177	5.1591	5.0976	2.4244	5.9155	4.9357	2.4197	5.5920	6.3950	1.3960	6.9111	6.1219	1.3982	6.6373	7.3494		7.2365	7.2365	3.4020	5.9877	4.1285	3.4016	5.3867	6.8177	2.1542	7.6389	6.3421	2.1570	7.1929	8.3469	1.0837	8.1561	8.1684
C19	4.3429	4.7603	5.0976	2.8177	5.1591	4.9357	2.4244	5.9155	6.3950	2.4197	5.5920	6.1219	1.3960	6.9111	7.3494	1.3982	6.6373	7.2365		7.2365	4.1285	3.4020	5.9877	6.8177	3.4016	5.3867	6.3421	2.1542	7.6389	8.3469	2.1570	7.1929	8.1684	1.0837	8.1561
C20	4.3429	4.7603	5.1591	5.0976	2.8177	5.9155	4.9357	2.4244	5.5920	6.3950	2.4197	6.9111	6.1219	1.3960	6.6373	7.3494	1.3982	7.2365	7.2365		5.9877	4.1285	3.4020	5.3867	6.8177	3.4016	7.6389	6.3421	2.1542	7.1929	8.3469	2.1570	8.1561	8.1684	1.0837
H21	2.7812	3.6956	2.1541	2.6111	3.6377	1.0835	2.8344	3.6826	3.3946	3.2743	4.9307	2.1511	3.6204	4.9793	3.8735	3.9781	5.9634	3.4020	4.1285	5.9877		3.0481	3.0481	4.2924	3.7383	5.3233	2.4691	4.2684	5.3948	4.9575	4.8016	6.9484	4.2970	5.0218	6.9844
H22	2.7812	3.6956	3.6377	2.1541	2.6111	3.6826	1.0835	2.8344	4.9307	3.3946	3.2743	4.9793	2.1511	3.6204	5.9634	3.8735	3.9781	5.9877	3.4020	4.1285	3.0481		3.0481	5.3233	4.2924	3.7383	5.3948	2.4691	4.2684	6.9484	4.9575	4.8016	6.9844	4.2970	5.0218
H23	2.7812	3.6956	2.6111	3.6377	2.1541	2.8344	3.6826	1.0835	3.2743	4.9307	3.3946	3.6204	4.9793	2.1511	3.9781	5.9634	3.8735	4.1285	5.9877	3.4020	3.0481	3.0481		3.7383	5.3233	4.2924	4.2684	5.3948	2.4691	4.8016	6.9484	4.9575	5.0218	6.9844	4.2970
H24	2.6996	2.4149	2.1531	4.1080	3.2307	3.3929	5.2322	3.7582	1.0855	4.6186	4.0078	3.8686	6.4867	4.8345	2.1511	6.0011	5.0291	3.4016	6.8177	5.3867	4.2924	5.3233	3.7383		4.1778	4.1778	4.9527	7.3681	5.5078	2.4724	6.5941	5.8098	4.2977	7.8804	6.3541
H25	2.6996	2.4149	3.2307	2.1531	4.1080	3.7582	3.3929	5.2322	4.0078	1.0855	4.6186	4.8345	3.8686	6.4867	5.0291	2.1511	6.0011	5.3867	3.4016	6.8177	3.7383	4.2924	5.3233	4.1778		4.1778	5.5078	4.9527	7.3681	5.8098	2.4724	6.5941	6.3541	4.2977	7.8804
H26	2.6996	2.4149	4.1080	3.2307	2.1531	5.2322	3.7582	3.3929	4.6186	4.0078	1.0855	6.4867	4.8345	3.8686	6.0011	5.0291	2.1511	6.8177	5.3867	3.4016	5.3233	3.7383	4.2924	4.1778	4.1778		7.3681	5.5078	4.9527	6.5941	5.8098	2.4724	7.8804	6.3541	4.2977
H27	4.7163	5.4443	3.4090	4.9527	5.5090	2.1513	5.3001	5.2218	3.8672	5.3750	6.8966	1.0841	5.9887	6.4170	3.3980	6.0582	7.8418	2.1542	6.3421	7.6389	2.4691	5.3948	4.2684	4.9527	5.5078	7.3681		6.5400	6.5400	4.2980	6.6525	8.8854	2.4859	7.1071	8.5640
H28	4.7163	5.4443	5.5090	3.4090	4.9527	5.2218	2.1513	5.3001	6.8966	3.8672	5.3750	6.4170	1.0841	5.9887	7.8418	3.3980	6.0582	7.6389	2.1542	6.3421	4.2684	2.4691	5.3948	7.3681	4.9527	5.5078	6.5400		6.5400	8.8854	4.2980	6.6525	8.5640	2.4859	7.1071
H29	4.7163	5.4443	4.9527	5.5090	3.4090	5.3001	5.2218	2.1513	5.3750	6.8966	3.8672	5.9887	6.4170	1.0841	6.0582	7.8418	3.3980	6.3421	7.6389	2.1542	5.3948	4.2684	2.4691	5.5078	7.3681	4.9527	6.5400	6.5400		6.6525	8.8854	4.2980	7.1071	8.5640	2.4859
H30	4.6736	4.6718	3.4133	5.8841	5.2593	3.8741	6.8932	5.2902	2.1507	6.2830	6.2792	3.3981	8.0565	6.3222	1.0840	7.5402	7.1690	2.1570	8.3469	7.1929	4.9575	6.9484	4.8016	2.4724	5.8098	6.5941	4.2980	8.8854	6.6525		8.0374	8.0374	2.4887	9.3486	8.0746
H31	4.6736	4.6718	5.2593	3.4133	5.8841	5.2902	3.8741	6.8932	6.2792	2.1507	6.2830	6.3222	3.3981	8.0565	7.1690	1.0840	7.5402	7.1929	2.1570	8.3469	4.8016	4.9575	6.9484	6.5941	2.4724	5.8098	6.6525	4.2980	8.8854	8.0374		8.0374	8.0746	2.4887	9.3486
H32	4.6736	4.6718	5.8841	5.2593	3.4133	6.8932	5.2902	3.8741	6.2830	6.2792	2.1507	8.0565	6.3222	3.3981	7.5402	7.1690	1.0840	8.3469	7.1929	2.1570	6.9484	4.8016	4.9575	5.8098	6.5941	2.4724	8.8854	6.6525	4.2980	8.0374	8.0374		9.3486	8.0746	2.4887
H33	5.4265	5.8211	3.9014	6.2126	6.1431	3.4073	6.9291	5.8851	3.4030	6.5901	7.4394	2.1563	7.8713	6.9962	2.1578	7.5756	8.3461	1.0837	8.1684	8.1561	4.2970	6.9844	5.0218	4.2977	6.3541	7.8804	2.4859	8.5640	7.1071	2.4887	8.0746	9.3486		9.0443	9.0443
H34	5.4265	5.8211	6.1431	3.9014	6.2126	5.8851	3.4073	6.9291	7.4394	3.4030	6.5901	6.9962	2.1563	7.8713	8.3461	2.1578	7.5756	8.1561	1.0837	8.1684	5.0218	4.2970	6.9844	7.8804	4.2977	6.3541	7.1071	2.4859	8.5640	9.3486	2.4887	8.0746	9.0443		9.0443
H35	5.4265	5.8211	6.2126	6.1431	3.9014	6.9291	5.8851	3.4073	6.5901	7.4394	3.4030	7.8713	6.9962	2.1563	7.5756	8.3461	2.1578	8.1684	8.1561	1.0837	6.9844	5.0218	4.2970	6.3541	7.8804	4.2977	8.5640	7.1071	2.4859	8.0746	9.3486	2.4887	9.0443	9.0443

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.563	C1	C3	C9	118.901
C1	C4	C7	122.563	C1	C4	C10	118.901
C1	C5	C8	122.563	C1	C5	C11	118.901
H2	C1	C3	106.200	H2	C1	C4	106.200
H2	C1	C5	106.200	C3	C1	C4	112.535
C3	C1	C5	112.535	C3	C6	C12	120.649
C3	C6	H21	119.741	C3	C9	C15	120.997
C3	C9	H24	119.271	C4	C1	C5	112.535
C4	C7	C13	120.649	C4	C7	H22	119.741
C4	C10	C16	120.997	C4	C10	H25	119.271
C5	C8	C14	120.649	C5	C8	H23	119.741
C5	C11	C17	120.997	C5	C11	H26	119.271
C6	C3	C9	118.512	C6	C12	C18	120.347
C6	C12	H27	119.581	C7	C4	C10	118.512
C7	C13	C19	120.347	C7	C13	H28	119.581
C8	C5	C11	118.512	C8	C14	C20	120.347
C8	C14	H29	119.581	C9	C15	C18	120.042
C9	C15	H30	119.808	C10	C16	C19	120.042
C10	C16	H31	119.808	C11	C17	C20	120.042
C11	C17	H32	119.808	C12	C5	H21	26.451
C12	C18	C15	119.451	C12	C18	H33	120.295
C13	C7	H22	119.608	C13	C19	C16	119.451
C13	C19	H34	120.295	C14	C8	H23	119.608
C14	C20	C17	119.451	C14	C20	H35	120.295
C15	C9	H24	119.732	C15	C18	H33	120.254
C16	C10	H25	119.732	C16	C19	H34	120.254
C17	C11	H26	119.732	C17	C20	H35	120.254
C18	C12	H27	120.071	C18	C15	H30	120.150
C19	C13	H28	120.071	C19	C16	H31	120.150
C20	C14	H29	120.071	C20	C17	H32	120.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)