CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-732.919831
Energy at 298.15K
HF Energy	-732.074520
Nuclear repulsion energy	1279.574074

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=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3094	4.99
2	A	3220	3086	14.68
3	A	3210	3077	32.48
4	A	3200	3067	0.00
5	A	3190	3058	5.09
6	A	3046	2920	10.44
7	A	1661	1592	0.01
8	A	1636	1568	2.52
9	A	1526	1463	1.15
10	A	1477	1416	11.57
11	A	1381	1323	0.02
12	A	1335	1279	2.46
13	A	1200	1150	0.49
14	A	1192	1143	0.01
15	A	1174	1125	0.04
16	A	1106	1060	11.19
17	A	1053	1009	0.11
18	A	1015	973	0.08
19	A	992	951	0.00
20	A	980	939	0.03
21	A	934	895	0.57
22	A	864	828	0.00
23	A	834	799	1.93
24	A	744	714	27.60
25	A	708	678	14.70
26	A	668	640	1.82
27	A	626	600	0.41
28	A	477	457	2.24
29	A	415	398	0.02
30	A	271	260	0.08
31	A	214	205	0.33
32	A	85	82	0.22
33	A	43	41	0.00
34	E	3227	3093	22.58
34	E	3227	3093	22.60
35	E	3220	3086	20.61
35	E	3220	3086	20.62
36	E	3210	3077	8.03
36	E	3210	3077	7.99
37	E	3200	3067	0.08
37	E	3200	3067	0.08
38	E	3190	3057	5.61
38	E	3190	3057	5.62
39	E	1656	1588	10.42
39	E	1656	1588	10.42
40	E	1640	1572	0.51
40	E	1640	1572	0.51
41	E	1527	1463	19.78
41	E	1527	1463	19.78
42	E	1483	1422	5.25
42	E	1483	1422	5.25
43	E	1392	1334	1.96
43	E	1392	1334	1.96
44	E	1355	1298	0.15
44	E	1355	1298	0.15
45	E	1285	1232	3.70
45	E	1285	1232	3.71
46	E	1218	1167	0.69
46	E	1218	1167	0.69
47	E	1198	1148	1.70
47	E	1198	1148	1.70
48	E	1175	1126	0.03
48	E	1175	1126	0.03
49	E	1102	1056	0.42
49	E	1102	1056	0.42
50	E	1055	1011	7.13
50	E	1055	1011	7.14
51	E	1015	972	1.99
51	E	1015	972	1.99
52	E	991	950	0.03
52	E	991	950	0.03
53	E	978	938	0.02
53	E	978	938	0.02
54	E	933	894	1.60
54	E	932	894	1.60
55	E	879	843	1.02
55	E	879	843	1.01
56	E	861	826	0.01
56	E	861	826	0.01
57	E	766	734	22.93
57	E	766	734	22.93
58	E	708	678	27.52
58	E	708	678	27.59
59	E	630	604	2.68
59	E	630	604	2.68
60	E	613	588	11.78
60	E	613	588	11.78
61	E	503	482	2.86
61	E	503	482	2.86
62	E	412	395	0.16
62	E	412	395	0.16
63	E	299	286	0.55
63	E	299	286	0.55
64	E	233	223	0.48
64	E	233	223	0.48
65	E	62	60	0.11
65	E	62	60	0.11
66	E	26	25	0.04
66	E	26	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63890.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 61239.3 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=FULL/cc-pVDZ

A	B	C
0.01290	0.01290	0.00754

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
H2	0.000	0.000	1.867
C3	0.000	1.468	0.340
C4	1.271	-0.734	0.340
C5	-1.271	-0.734	0.340
C6	0.698	1.928	-0.788
C7	1.321	-1.568	-0.788
C8	-2.019	-0.360	-0.788
C9	-0.752	2.392	1.086
C10	2.448	-0.544	1.086
C11	-1.695	-1.847	1.086
C12	0.639	3.277	-1.162
C13	2.519	-2.192	-1.162
C14	-3.158	-1.085	-1.162
C15	-0.810	3.739	0.717
C16	3.642	-1.168	0.717
C17	-2.833	-2.570	0.717
C18	-0.113	4.187	-0.412
C19	3.683	-1.995	-0.412
C20	-3.569	-2.192	-0.412
H21	1.299	1.231	-1.373
H22	0.416	-1.740	-1.373
H23	-1.715	0.510	-1.373
H24	-1.302	2.047	1.966
H25	2.424	0.105	1.966
H26	-1.121	-2.151	1.966
H27	1.190	3.617	-2.042
H28	2.537	-2.839	-2.042
H29	-3.727	-0.778	-2.042
H30	-1.396	4.440	1.314
H31	4.543	-1.011	1.314
H32	-3.148	-3.429	1.314
H33	-0.154	5.239	-0.702
H34	4.614	-2.486	-0.702
H35	-4.460	-2.753	-0.702

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		1.1030	1.5279	1.5279	1.5279	2.5716	2.5716	2.5716	2.5279	2.5279	2.5279	3.8548	3.8548	3.8548	3.8255	3.8255	3.8255	4.3507	4.3507	4.3507	2.7871	2.7871	2.7871	2.7070	2.7070	2.7070	4.7298	4.7298	4.7298	4.6870	4.6870	4.6870	5.4423	5.4423	5.4423
H2	1.1030		2.1184	2.1184	2.1184	3.3546	3.3546	3.3546	2.6261	2.6261	2.6261	4.5084	4.5084	4.5084	3.9943	3.9943	3.9943	4.7688	4.7688	4.7688	3.7011	3.7011	3.7011	2.4278	2.4278	2.4278	5.4569	5.4569	5.4569	4.6874	4.6874	4.6874	5.8370	5.8370	5.8370
C3	1.5279	2.1184		2.5421	2.5421	1.4035	3.4977	2.9472	1.4062	3.2551	3.7975	2.4368	4.6897	4.3295	2.4403	4.5120	4.9471	2.8237	5.1109	5.1670	2.1624	3.6602	2.6060	2.1622	3.2212	4.1228	3.4214	5.5368	4.9605	3.4257	5.2667	5.9021	3.9154	6.1649	6.2281
C4	1.5279	2.1184	2.5421		2.5421	2.9472	1.4035	3.4977	3.7975	1.4062	3.2551	4.3295	2.4368	4.6897	4.9471	2.4403	4.5120	5.1670	2.8237	5.1109	2.6060	2.1624	3.6602	4.1228	2.1622	3.2212	4.9605	3.4214	5.5368	5.9021	3.4257	5.2667	6.2281	3.9154	6.1649
C5	1.5279	2.1184	2.5421	2.5421		3.4977	2.9472	1.4035	3.2551	3.7975	1.4062	4.6897	4.3295	2.4368	4.5120	4.9471	2.4403	5.1109	5.1670	2.8237	3.6602	2.6060	2.1624	3.2212	4.1228	2.1622	5.5368	4.9605	3.4214	5.2667	5.9021	3.4257	6.1649	6.2281	3.9154
C6	2.5716	3.3546	1.4035	2.9472	3.4977		3.5517	3.5517	2.4143	3.5618	4.8470	1.4013	4.5203	4.9078	2.7954	4.5304	5.9134	2.4292	4.9443	5.9434	1.0912	3.7257	2.8595	3.4051	3.7262	5.2470	2.1602	5.2615	5.3364	3.8874	5.2771	6.9213	3.4195	5.9017	6.9657
C7	2.5716	3.3546	3.4977	1.4035	2.9472	3.5517		3.5517	4.8470	2.4143	3.5618	4.9078	1.4013	4.5203	5.9134	2.7954	4.5304	5.9434	2.4292	4.9443	2.8595	1.0912	3.7257	5.2470	3.4051	3.7262	5.3364	2.1602	5.2615	6.9213	3.8874	5.2771	6.9657	3.4195	5.9017
C8	2.5716	3.3546	2.9472	3.4977	1.4035	3.5517	3.5517		3.5618	4.8470	2.4143	4.5203	4.9078	1.4013	4.5304	5.9134	2.7954	4.9443	5.9434	2.4292	3.7257	2.8595	1.0912	3.7262	5.2470	3.4051	5.2615	5.3364	2.1602	5.2771	6.9213	3.8874	5.9017	6.9657	3.4195
C9	2.5279	2.6261	1.4062	3.7975	3.2551	2.4143	4.8470	3.5618		4.3428	4.3428	2.7883	6.0635	4.7886	1.3976	5.6678	5.3933	2.4243	6.4158	5.5848	3.4063	4.9483	3.2426	1.0932	4.0114	4.6419	3.8804	6.9258	5.3554	2.1594	6.2991	6.2985	3.4149	7.4692	6.5887
C10	2.5279	2.6261	3.2551	1.4062	3.7975	3.5618	2.4143	4.8470	4.3428		4.3428	4.7886	2.7883	6.0635	5.3933	1.3976	5.6678	5.5848	2.4243	6.4158	3.2426	3.4063	4.9483	4.6419	1.0932	4.0114	5.3554	3.8804	6.9258	6.2985	2.1594	6.2991	6.5887	3.4149	7.4692
C11	2.5279	2.6261	3.7975	3.2551	1.4062	4.8470	3.5618	2.4143	4.3428	4.3428		6.0635	4.7886	2.7883	5.6678	5.3933	1.3976	6.4158	5.5848	2.4243	4.9483	3.2426	3.4063	4.0114	4.6419	1.0932	6.9258	5.3554	3.8804	6.2991	6.2985	2.1594	7.4692	6.5887	3.4149
C12	3.8548	4.5084	2.4368	4.3295	4.6897	1.4013	4.9078	4.5203	2.7883	4.7886	6.0635		5.7834	5.7834	2.4173	5.6847	7.0557	1.3984	6.1341	6.9414	2.1609	5.0271	3.6395	3.8815	4.7994	6.5076	1.0920	6.4643	6.0236	3.4096	6.3063	8.0898	2.1652	7.0163	7.9103
C13	3.8548	4.5084	4.6897	2.4368	4.3295	4.5203	1.4013	4.9078	6.0635	2.7883	4.7886	5.7834		5.7834	7.0557	2.4173	5.6847	6.9414	1.3984	6.1341	3.6395	2.1609	5.0271	6.5076	3.8815	4.7994	6.0236	1.0920	6.4643	8.0899	3.4096	6.3063	7.9103	2.1652	7.0163
C14	3.8548	4.5084	4.3295	4.6897	2.4368	4.9078	4.5203	1.4013	4.7886	6.0635	2.7883	5.7834	5.7834		5.6847	7.0557	2.4173	6.1341	6.9414	1.3984	5.0271	3.6395	2.1609	4.7994	6.5076	3.8815	6.4643	6.0236	1.0920	6.3063	8.0898	3.4096	7.0163	7.9103	2.1652
C15	3.8255	3.9943	2.4403	4.9471	4.5120	2.7954	5.9134	4.5304	1.3976	5.3933	5.6678	2.4173	7.0557	5.6847		6.6255	6.6255	1.4008	7.3713	6.6379	3.8865	5.9908	3.9513	2.1595	5.0217	6.0286	3.4096	7.8790	6.0436	1.0920	7.1814	7.5629	2.1669	8.3771	7.5815
C16	3.8255	3.9943	4.5120	2.4403	4.9471	4.5304	2.7954	5.9134	5.6678	1.3976	5.3933	5.6847	2.4173	7.0557	6.6255		6.6255	6.6379	1.4008	7.3713	3.9513	3.8865	5.9908	6.0286	2.1595	5.0217	6.0436	3.4096	7.8790	7.5629	1.0920	7.1814	7.5815	2.1669	8.3771
C17	3.8255	3.9943	4.9471	4.5120	2.4403	5.9134	4.5304	2.7954	5.3933	5.6678	1.3976	7.0557	5.6847	2.4173	6.6255	6.6255		7.3713	6.6379	1.4008	5.9908	3.9513	3.8865	5.0217	6.0286	2.1595	7.8790	6.0436	3.4096	7.1814	7.5629	1.0920	8.3771	7.5815	2.1669
C18	4.3507	4.7688	2.8237	5.1670	5.1109	2.4292	5.9434	4.9443	2.4243	5.5848	6.4158	1.3984	6.9414	6.1341	1.4008	6.6379	7.3713		7.2549	7.2549	3.4144	6.0280	4.1243	3.4132	5.3627	6.8443	2.1629	7.6842	6.3534	2.1657	7.1896	8.3781	1.0917	8.1830	8.1938
C19	4.3507	4.7688	5.1109	2.8237	5.1670	4.9443	2.4292	5.9434	6.4158	2.4243	5.5848	6.1341	1.3984	6.9414	7.3713	1.4008	6.6379	7.2549		7.2549	4.1243	3.4144	6.0280	6.8443	3.4132	5.3627	6.3534	2.1629	7.6842	8.3781	2.1657	7.1896	8.1938	1.0917	8.1830
C20	4.3507	4.7688	5.1670	5.1109	2.8237	5.9434	4.9443	2.4292	5.5848	6.4158	2.4243	6.9414	6.1341	1.3984	6.6379	7.3713	1.4008	7.2549	7.2549		6.0280	4.1243	3.4144	5.3627	6.8443	3.4132	7.6842	6.3534	2.1629	7.1896	8.3781	2.1657	8.1830	8.1938	1.0917
H21	2.7871	3.7011	2.1624	2.6060	3.6602	1.0912	2.8595	3.7257	3.4063	3.2426	4.9483	2.1609	3.6395	5.0271	3.8865	3.9513	5.9908	3.4144	4.1243	6.0280		3.0995	3.0995	4.3102	3.6981	5.3327	2.4808	4.3060	5.4541	4.9785	4.7717	6.9789	4.3160	5.0250	7.0345
H22	2.7871	3.7011	3.6602	2.1624	2.6060	3.7257	1.0912	2.8595	4.9483	3.4063	3.2426	5.0271	2.1609	3.6395	5.9908	3.8865	3.9513	6.0280	3.4144	4.1243	3.0995		3.0995	5.3327	4.3102	3.6981	5.4541	2.4808	4.3060	6.9789	4.9785	4.7717	7.0345	4.3160	5.0250
H23	2.7871	3.7011	2.6060	3.6602	2.1624	2.8595	3.7257	1.0912	3.2426	4.9483	3.4063	3.6395	5.0271	2.1609	3.9513	5.9908	3.8865	4.1243	6.0280	3.4144	3.0995	3.0995		3.6981	5.3327	4.3102	4.3060	5.4541	2.4808	4.7717	6.9789	4.9785	5.0250	7.0345	4.3160
H24	2.7070	2.4278	2.1622	4.1228	3.2212	3.4051	5.2470	3.7262	1.0932	4.6419	4.0114	3.8815	6.5076	4.7994	2.1595	6.0286	5.0217	3.4132	6.8443	5.3627	4.3102	5.3327	3.6981		4.2017	4.2017	4.9735	7.3940	5.4696	2.4826	6.6293	5.8149	4.3157	7.9161	6.3341
H25	2.7070	2.4278	3.2212	2.1622	4.1228	3.7262	3.4051	5.2470	4.0114	1.0932	4.6419	4.7994	3.8815	6.5076	5.0217	2.1595	6.0286	5.3627	3.4132	6.8443	3.6981	4.3102	5.3327	4.2017		4.2017	5.4696	4.9735	7.3940	5.8149	2.4826	6.6293	6.3341	4.3157	7.9161
H26	2.7070	2.4278	4.1228	3.2212	2.1622	5.2470	3.7262	3.4051	4.6419	4.0114	1.0932	6.5076	4.7994	3.8815	6.0286	5.0217	2.1595	6.8443	5.3627	3.4132	5.3327	3.6981	4.3102	4.2017	4.2017		7.3940	5.4696	4.9735	6.6293	5.8149	2.4826	7.9161	6.3341	4.3157
H27	4.7298	5.4569	3.4214	4.9605	5.5368	2.1602	5.3364	5.2615	3.8804	5.3554	6.9258	1.0920	6.0236	6.4643	3.4096	6.0436	7.8790	2.1629	6.3534	7.6842	2.4808	5.4541	4.3060	4.9735	5.4696	7.3940		6.5950	6.5950	4.3159	6.6278	8.9287	2.4963	7.1249	8.6191
H28	4.7298	5.4569	5.5368	3.4214	4.9605	5.2615	2.1602	5.3364	6.9258	3.8804	5.3554	6.4643	1.0920	6.0236	7.8790	3.4096	6.0436	7.6842	2.1629	6.3534	4.3060	2.4808	5.4541	7.3940	4.9735	5.4696	6.5950		6.5950	8.9287	4.3159	6.6278	8.6191	2.4963	7.1249
H29	4.7298	5.4569	4.9605	5.5368	3.4214	5.3364	5.2615	2.1602	5.3554	6.9258	3.8804	6.0236	6.4643	1.0920	6.0436	7.8790	3.4096	6.3534	7.6842	2.1629	5.4541	4.3060	2.4808	5.4696	7.3940	4.9735	6.5950	6.5950		6.6278	8.9287	4.3159	7.1249	8.6191	2.4963
H30	4.6870	4.6874	3.4257	5.9021	5.2667	3.8874	6.9213	5.2771	2.1594	6.2985	6.2991	3.4096	8.0899	6.3063	1.0920	7.5629	7.1814	2.1657	8.3781	7.1896	4.9785	6.9789	4.7717	2.4826	5.8149	6.6293	4.3159	8.9287	6.6278		8.0621	8.0621	2.4990	9.3893	8.0744
H31	4.6870	4.6874	5.2667	3.4257	5.9021	5.2771	3.8874	6.9213	6.2991	2.1594	6.2985	6.3063	3.4096	8.0898	7.1814	1.0920	7.5629	7.1896	2.1657	8.3781	4.7717	4.9785	6.9789	6.6293	2.4826	5.8149	6.6278	4.3159	8.9287	8.0621		8.0621	8.0744	2.4990	9.3893
H32	4.6870	4.6874	5.9021	5.2667	3.4257	6.9213	5.2771	3.8874	6.2985	6.2991	2.1594	8.0898	6.3063	3.4096	7.5629	7.1814	1.0920	8.3781	7.1896	2.1657	6.9789	4.7717	4.9785	5.8149	6.6293	2.4826	8.9287	6.6278	4.3159	8.0621	8.0621		9.3893	8.0744	2.4990
H33	5.4423	5.8370	3.9154	6.2281	6.1649	3.4195	6.9657	5.9017	3.4149	6.5887	7.4692	2.1652	7.9103	7.0163	2.1669	7.5815	8.3771	1.0917	8.1938	8.1830	4.3160	7.0345	5.0250	4.3157	6.3341	7.9161	2.4963	8.6191	7.1249	2.4990	8.0744	9.3893		9.0779	9.0779
H34	5.4423	5.8370	6.1649	3.9154	6.2281	5.9017	3.4195	6.9657	7.4692	3.4149	6.5887	7.0163	2.1652	7.9103	8.3771	2.1669	7.5815	8.1830	1.0917	8.1938	5.0250	4.3160	7.0345	7.9161	4.3157	6.3341	7.1249	2.4963	8.6191	9.3893	2.4990	8.0744	9.0779		9.0779
H35	5.4423	5.8370	6.2281	6.1649	3.9154	6.9657	5.9017	3.4195	6.5887	7.4692	3.4149	7.9103	7.0163	2.1652	7.5815	8.3771	2.1669	8.1938	8.1830	1.0917	7.0345	5.0250	4.3160	6.3341	7.9161	4.3157	8.6191	7.1249	2.4963	8.0744	9.3893	2.4990	9.0779	9.0779

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.576	C1	C3	C9	118.930
C1	C4	C7	122.576	C1	C4	C10	118.930
C1	C5	C8	122.576	C1	C5	C11	118.930
H2	C1	C3	106.134	H2	C1	C4	106.134
H2	C1	C5	106.134	C3	C1	C4	112.592
C3	C1	C5	112.592	C3	C6	C12	120.643
C3	C6	H21	119.656	C3	C9	C15	121.004
C3	C9	H24	119.262	C4	C1	C5	112.592
C4	C7	C13	120.643	C4	C7	H22	119.656
C4	C10	C16	121.004	C4	C10	H25	119.262
C5	C8	C14	120.643	C5	C8	H23	119.656
C5	C11	C17	121.004	C5	C11	H26	119.262
C6	C3	C9	118.477	C6	C12	C18	120.371
C6	C12	H27	119.566	C7	C4	C10	118.477
C7	C13	C19	120.371	C7	C13	H28	119.566
C8	C5	C11	118.477	C8	C14	C20	120.371
C8	C14	H29	119.566	C9	C15	C18	120.067
C9	C15	H30	119.808	C10	C16	C19	120.067
C10	C16	H31	119.808	C11	C17	C20	120.067
C11	C17	H32	119.808	C12	C5	H21	26.510
C12	C18	C15	119.437	C12	C18	H33	120.302
C13	C7	H22	119.698	C13	C19	C16	119.437
C13	C19	H34	120.302	C14	C8	H23	119.698
C14	C20	C17	119.437	C14	C20	H35	120.302
C15	C9	H24	119.733	C15	C18	H33	120.261
C16	C10	H25	119.733	C16	C19	H34	120.260
C17	C11	H26	119.733	C17	C20	H35	120.261
C18	C12	H27	120.062	C18	C15	H30	120.124
C19	C13	H28	120.062	C19	C16	H31	120.124
C20	C14	H29	120.062	C20	C17	H32	120.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)