CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-728.566275
Energy at 298.15K
HF Energy	-727.990985
Nuclear repulsion energy	1284.377367

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3235	5.98
2	A	3227	3227	5.44
3	A	3215	3215	32.89
4	A	3204	3204	0.00
5	A	3194	3194	4.96
6	A	3059	3059	7.40
7	A	1630	1630	0.06
8	A	1608	1608	4.40
9	A	1550	1550	2.33
10	A	1506	1506	14.32
11	A	1398	1398	4.27
12	A	1309	1309	0.03
13	A	1249	1249	0.37
14	A	1237	1237	0.12
15	A	1200	1200	0.07
16	A	1120	1120	7.85
17	A	1066	1066	0.11
18	A	1033	1033	0.07
19	A	1009	1009	0.01
20	A	995	995	0.00
21	A	948	948	0.87
22	A	877	877	0.00
23	A	843	843	2.88
24	A	761	761	26.42
25	A	731	731	31.21
26	A	688	688	6.05
27	A	658	658	0.86
28	A	487	487	3.30
29	A	427	427	0.06
30	A	274	274	0.11
31	A	220	220	0.54
32	A	84	84	0.30
33	A	46	46	0.01
34	E	3235	3235	14.56
34	E	3235	3235	14.58
35	E	3227	3227	21.41
35	E	3227	3227	21.40
36	E	3215	3215	7.82
36	E	3215	3215	7.81
37	E	3204	3204	0.31
37	E	3204	3204	0.31
38	E	3194	3194	4.34
38	E	3194	3194	4.34
39	E	1625	1625	9.97
39	E	1625	1625	9.97
40	E	1612	1612	0.46
40	E	1612	1612	0.46
41	E	1550	1550	28.68
41	E	1550	1550	28.68
42	E	1512	1512	5.54
42	E	1512	1512	5.53
43	E	1414	1414	0.19
43	E	1414	1414	0.19
44	E	1341	1341	1.30
44	E	1341	1341	1.30
45	E	1280	1280	1.70
45	E	1280	1280	1.70
46	E	1248	1248	2.34
46	E	1248	1248	2.34
47	E	1238	1238	0.04
47	E	1238	1238	0.04
48	E	1219	1219	0.07
48	E	1219	1219	0.08
49	E	1114	1114	0.39
49	E	1114	1114	0.39
50	E	1065	1065	8.89
50	E	1065	1065	8.84
51	E	1038	1038	0.11
51	E	1038	1038	0.11
52	E	1007	1007	0.06
52	E	1007	1007	0.06
53	E	993	993	0.04
53	E	993	993	0.04
54	E	945	945	2.56
54	E	945	945	2.56
55	E	877	877	0.91
55	E	877	877	0.91
56	E	873	873	0.08
56	E	873	873	0.08
57	E	782	782	24.49
57	E	782	782	24.50
58	E	729	729	48.98
58	E	729	729	48.98
59	E	662	662	2.76
59	E	662	662	2.76
60	E	639	639	15.73
60	E	639	639	15.73
61	E	514	514	5.44
61	E	514	514	5.44
62	E	423	423	0.16
62	E	423	423	0.16
63	E	303	303	0.61
63	E	303	303	0.61
64	E	238	238	0.69
64	E	237	237	0.69
65	E	63	63	0.16
65	E	62	62	0.16
66	E	30	30	0.04
66	E	30	30	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64449.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64449.4 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/3-21G

A	B	C
0.01303	0.01303	0.00765

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.839
H2	0.000	0.000	1.937
C3	0.000	1.463	0.380
C4	1.267	-0.732	0.380
C5	-1.267	-0.732	0.380
C6	0.697	1.883	-0.762
C7	1.282	-1.545	-0.762
C8	-1.979	-0.338	-0.762
C9	-0.754	2.406	1.098
C10	2.460	-0.550	1.098
C11	-1.706	-1.856	1.098
C12	0.637	3.218	-1.179
C13	2.468	-2.160	-1.179
C14	-3.105	-1.058	-1.179
C15	-0.810	3.739	0.686
C16	3.643	-1.168	0.686
C17	-2.833	-2.571	0.686
C18	-0.115	4.150	-0.457
C19	3.651	-1.975	-0.457
C20	-3.536	-2.174	-0.457
H21	1.293	1.166	-1.311
H22	0.363	-1.703	-1.311
H23	-1.656	0.537	-1.311
H24	-1.302	2.088	1.979
H25	2.459	0.084	1.979
H26	-1.157	-2.172	1.979
H27	1.181	3.528	-2.063
H28	2.465	-2.787	-2.063
H29	-3.646	-0.741	-2.063
H30	-1.392	4.455	1.254
H31	4.554	-1.022	1.254
H32	-3.162	-3.433	1.254
H33	-0.156	5.183	-0.778
H34	4.567	-2.457	-0.778
H35	-4.411	-2.727	-0.778

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		1.0981	1.5338	1.5338	1.5338	2.5677	2.5677	2.5677	2.5343	2.5343	2.5343	3.8514	3.8514	3.8514	3.8290	3.8290	3.8290	4.3490	4.3490	4.3490	2.7660	2.7660	2.7660	2.7120	2.7120	2.7120	4.7185	4.7185	4.7185	4.6861	4.6861	4.6861	5.4320	5.4320	5.4320
H2	1.0981		2.1369	2.1369	2.1369	3.3637	3.3637	3.3637	2.6570	2.6570	2.6570	4.5246	4.5246	4.5246	4.0252	4.0252	4.0252	4.7924	4.7924	4.7924	3.6847	3.6847	3.6847	2.4612	2.4612	2.4612	5.4629	5.4629	5.4629	4.7173	4.7173	4.7173	5.8536	5.8536	5.8536
C3	1.5338	2.1369		2.5348	2.5348	1.4017	3.4638	2.9097	1.4042	3.2591	3.8007	2.4320	4.6536	4.2929	2.4350	4.5047	4.9396	2.8161	5.0851	5.1421	2.1491	3.6074	2.5414	2.1544	3.2417	4.1365	3.4097	5.4872	4.9115	3.4136	5.2616	5.8942	3.8992	6.1291	6.1933
C4	1.5338	2.1369	2.5348		2.5348	2.9097	1.4017	3.4638	3.8007	1.4042	3.2591	4.2929	2.4320	4.6536	4.9396	2.4350	4.5047	5.1421	2.8161	5.0851	2.5413	2.1491	3.6074	4.1365	2.1544	3.2417	4.9115	3.4097	5.4872	5.8942	3.4136	5.2616	6.1933	3.8992	6.1291
C5	1.5338	2.1369	2.5348	2.5348		3.4638	2.9097	1.4017	3.2591	3.8007	1.4042	4.6536	4.2929	2.4320	4.5047	4.9396	2.4350	5.0851	5.1421	2.8161	3.6074	2.5414	2.1491	3.2417	4.1365	2.1544	5.4872	4.9115	3.4097	5.2616	5.8942	3.4136	6.1291	6.1933	3.8992
C6	2.5677	3.3637	1.4017	2.9097	3.4638		3.4775	3.4775	2.4158	3.5338	4.8178	1.3999	4.4342	4.8243	2.7952	4.4821	5.8649	2.4267	4.8693	5.8713	1.0824	3.6427	2.7654	3.3980	3.7223	5.2333	2.1528	5.1602	5.2381	3.8785	5.2332	6.8714	3.4088	5.8149	6.8802
C7	2.5677	3.3637	3.4638	1.4017	2.9097	3.4775		3.4775	4.8178	2.4158	3.5338	4.8243	1.3999	4.4342	5.8649	2.7952	4.4821	5.8713	2.4267	4.8693	2.7654	1.0824	3.6427	5.2333	3.3980	3.7223	5.2381	2.1528	5.1602	6.8714	3.8785	5.2332	6.8802	3.4088	5.8149
C8	2.5677	3.3637	2.9097	3.4638	1.4017	3.4775	3.4775		3.5338	4.8178	2.4158	4.4342	4.8243	1.3999	4.4821	5.8649	2.7952	4.8693	5.8713	2.4267	3.6427	2.7654	1.0824	3.7223	5.2333	3.3980	5.1602	5.2381	2.1528	5.2332	6.8714	3.8785	5.8149	6.8802	3.4088
C9	2.5343	2.6570	1.4042	3.8007	3.2591	2.4158	4.8178	3.5338		4.3665	4.3665	2.7892	6.0347	4.7652	1.3968	5.6813	5.4093	2.4228	6.4046	5.5799	3.3954	4.8914	3.1789	1.0848	4.0613	4.6787	3.8726	6.8786	5.3158	2.1523	6.3209	6.3178	3.4049	7.4481	6.5752
C10	2.5343	2.6570	3.2591	1.4042	3.8007	3.5338	2.4158	4.8178	4.3665		4.3665	4.7652	2.7892	6.0347	5.4093	1.3968	5.6813	5.5799	2.4228	6.4046	3.1789	3.3954	4.8914	4.6787	1.0848	4.0613	5.3158	3.8726	6.8786	6.3178	2.1523	6.3209	6.5752	3.4049	7.4481
C11	2.5343	2.6570	3.8007	3.2591	1.4042	4.8178	3.5338	2.4158	4.3665	4.3665		6.0347	4.7652	2.7892	5.6813	5.4093	1.3968	6.4046	5.5799	2.4228	4.8914	3.1789	3.3954	4.0613	4.6787	1.0848	6.8786	5.3158	3.8726	6.3209	6.3178	2.1523	7.4481	6.5752	3.4049
C12	3.8514	4.5246	2.4320	4.2929	4.6536	1.3999	4.8243	4.4342	2.7892	4.7652	6.0347		5.6815	5.6815	2.4178	5.6354	7.0024	1.3979	6.0481	6.8564	2.1587	4.9298	3.5299	3.8740	4.8083	6.4992	1.0834	6.3387	5.8987	3.4013	6.2648	8.0368	2.1570	6.9144	7.8088
C13	3.8514	4.5246	4.6536	2.4320	4.2929	4.4342	1.3999	4.8243	6.0347	2.7892	4.7652	5.6815		5.6815	7.0024	2.4178	5.6354	6.8564	1.3979	6.0481	3.5299	2.1587	4.9298	6.4992	3.8740	4.8083	5.8987	1.0834	6.3387	8.0368	3.4013	6.2648	7.8088	2.1570	6.9144
C14	3.8514	4.5246	4.2929	4.6536	2.4320	4.8243	4.4342	1.3999	4.7652	6.0347	2.7892	5.6815	5.6815		5.6354	7.0024	2.4178	6.0481	6.8564	1.3979	4.9298	3.5299	2.1587	4.8083	6.4992	3.8740	6.3387	5.8987	1.0834	6.2648	8.0368	3.4013	6.9144	7.8088	2.1570
C15	3.8290	4.0252	2.4350	4.9396	4.5047	2.7952	5.8649	4.4821	1.3968	5.4093	5.6813	2.4178	7.0024	5.6354		6.6268	6.6268	1.4001	7.3396	6.6114	3.8775	5.9142	3.8675	2.1536	5.0719	6.0606	3.4014	7.8023	5.9729	1.0833	7.1952	7.5696	2.1583	8.3335	7.5446
C16	3.8290	4.0252	4.5047	2.4350	4.9396	4.4821	2.7952	5.8649	5.6813	1.3968	5.4093	5.6354	2.4178	7.0024	6.6268		6.6268	6.6114	1.4001	7.3396	3.8675	3.8775	5.9142	6.0606	2.1536	5.0719	5.9729	3.4014	7.8023	7.5696	1.0833	7.1952	7.5446	2.1583	8.3335
C17	3.8290	4.0252	4.9396	4.5047	2.4350	5.8649	4.4821	2.7952	5.4093	5.6813	1.3968	7.0024	5.6354	2.4178	6.6268	6.6268		7.3396	6.6114	1.4001	5.9142	3.8675	3.8775	5.0719	6.0606	2.1536	7.8023	5.9729	3.4014	7.1952	7.5696	1.0833	8.3335	7.5446	2.1583
C18	4.3490	4.7924	2.8161	5.1421	5.0851	2.4267	5.8713	4.8693	2.4228	5.5799	6.4046	1.3979	6.8564	6.0481	1.4001	6.6114	7.3396		7.1903	7.1903	3.4081	5.9334	4.0193	3.4051	5.3940	6.8544	2.1550	7.5729	6.2425	2.1574	7.1748	8.3497	1.0831	8.1034	8.1146
C19	4.3490	4.7924	5.0851	2.8161	5.1421	4.8693	2.4267	5.8713	6.4046	2.4228	5.5799	6.0481	1.3979	6.8564	7.3396	1.4001	6.6114	7.1903		7.1903	4.0193	3.4081	5.9334	6.8544	3.4051	5.3940	6.2425	2.1550	7.5729	8.3497	2.1574	7.1748	8.1146	1.0831	8.1034
C20	4.3490	4.7924	5.1421	5.0851	2.8161	5.8713	4.8693	2.4267	5.5799	6.4046	2.4228	6.8564	6.0481	1.3979	6.6114	7.3396	1.4001	7.1903	7.1903		5.9334	4.0193	3.4081	5.3940	6.8544	3.4051	7.5729	6.2425	2.1550	7.1748	8.3497	2.1574	8.1034	8.1146	1.0831
H21	2.7660	3.6847	2.1491	2.5413	3.6074	1.0824	2.7654	3.6427	3.3954	3.1789	4.8914	2.1587	3.5299	4.9298	3.8775	3.8675	5.9142	3.4081	4.0193	5.9334		3.0152	3.0152	4.2901	3.6538	5.2878	2.4820	4.1906	5.3475	4.9608	4.6904	6.8976	4.3042	4.9115	6.9260
H22	2.7660	3.6847	3.6074	2.1491	2.5414	3.6427	1.0824	2.7654	4.8914	3.3954	3.1789	4.9298	2.1587	3.5299	5.9142	3.8775	3.8675	5.9334	3.4081	4.0193	3.0152		3.0152	5.2878	4.2901	3.6538	5.3475	2.4820	4.1906	6.8976	4.9608	4.6904	6.9260	4.3042	4.9115
H23	2.7660	3.6847	2.5414	3.6074	2.1491	2.7654	3.6427	1.0824	3.1789	4.8914	3.3954	3.5299	4.9298	2.1587	3.8675	5.9142	3.8775	4.0193	5.9334	3.4081	3.0152	3.0152		3.6538	5.2878	4.2901	4.1906	5.3475	2.4820	4.6904	6.8976	4.9608	4.9115	6.9260	4.3042
H24	2.7120	2.4612	2.1544	4.1365	3.2417	3.3980	5.2333	3.7223	1.0848	4.6787	4.0613	3.8740	6.4992	4.8083	2.1536	6.0606	5.0719	3.4051	6.8544	5.3940	4.2901	5.2878	3.6538		4.2624	4.2624	4.9574	7.3683	5.4622	2.4771	6.6706	5.8711	4.3005	7.9184	6.3599
H25	2.7120	2.4612	3.2417	2.1544	4.1365	3.7223	3.3980	5.2333	4.0613	1.0848	4.6787	4.8083	3.8740	6.4992	5.0719	2.1536	6.0606	5.3940	3.4051	6.8544	3.6538	4.2901	5.2878	4.2624		4.2624	5.4622	4.9574	7.3683	5.8712	2.4771	6.6706	6.3599	4.3005	7.9184
H26	2.7120	2.4612	4.1365	3.2417	2.1544	5.2333	3.7223	3.3980	4.6787	4.0613	1.0848	6.4992	4.8083	3.8740	6.0606	5.0719	2.1536	6.8544	5.3940	3.4051	5.2878	3.6538	4.2901	4.2624	4.2624		7.3683	5.4622	4.9574	6.6706	5.8712	2.4771	7.9184	6.3599	4.3005
H27	4.7185	5.4629	3.4097	4.9115	5.4872	2.1528	5.2381	5.1602	3.8726	5.3158	6.8786	1.0834	5.8987	6.3387	3.4014	5.9729	7.8023	2.1550	6.2425	7.5729	2.4820	5.3475	4.1906	4.9574	5.4622	7.3683		6.4440	6.4440	4.2994	6.5641	8.8503	2.4858	6.9952	8.4879
H28	4.7185	5.4629	5.4872	3.4097	4.9115	5.1602	2.1528	5.2381	6.8786	3.8726	5.3158	6.3387	1.0834	5.8987	7.8023	3.4014	5.9729	7.5729	2.1550	6.2425	4.1906	2.4820	5.3475	7.3683	4.9574	5.4622	6.4440		6.4440	8.8503	4.2994	6.5641	8.4879	2.4858	6.9952
H29	4.7185	5.4629	4.9115	5.4872	3.4097	5.2381	5.1602	2.1528	5.3158	6.8786	3.8726	5.8987	6.3387	1.0834	5.9729	7.8023	3.4014	6.2425	7.5729	2.1550	5.3475	4.1906	2.4820	5.4622	7.3683	4.9574	6.4440	6.4440		6.5641	8.8503	4.2994	6.9952	8.4879	2.4858
H30	4.6861	4.7173	3.4136	5.8942	5.2616	3.8785	6.8714	5.2332	2.1523	6.3178	6.3209	3.4013	8.0368	6.2648	1.0833	7.5696	7.1952	2.1574	8.3497	7.1748	4.9608	6.8976	4.6904	2.4771	5.8712	6.6706	4.2994	8.8503	6.5641		8.0846	8.0846	2.4876	9.3495	8.0515
H31	4.6861	4.7173	5.2616	3.4136	5.8942	5.2332	3.8785	6.8714	6.3209	2.1523	6.3178	6.2648	3.4013	8.0368	7.1952	1.0833	7.5696	7.1748	2.1574	8.3497	4.6904	4.9608	6.8976	6.6706	2.4771	5.8712	6.5641	4.2994	8.8503	8.0846		8.0846	8.0515	2.4876	9.3495
H32	4.6861	4.7173	5.8942	5.2616	3.4136	6.8714	5.2332	3.8785	6.3178	6.3209	2.1523	8.0368	6.2648	3.4013	7.5696	7.1952	1.0833	8.3497	7.1748	2.1574	6.8976	4.6904	4.9608	5.8711	6.6706	2.4771	8.8503	6.5641	4.2994	8.0846	8.0846		9.3495	8.0515	2.4876
H33	5.4320	5.8536	3.8992	6.1933	6.1291	3.4088	6.8802	5.8149	3.4049	6.5752	7.4481	2.1570	7.8088	6.9144	2.1583	7.5446	8.3335	1.0831	8.1146	8.1034	4.3042	6.9260	4.9115	4.3005	6.3599	7.9184	2.4858	8.4879	6.9952	2.4876	8.0515	9.3495		8.9820	8.9820
H34	5.4320	5.8536	6.1291	3.8992	6.1933	5.8149	3.4088	6.8802	7.4481	3.4049	6.5752	6.9144	2.1570	7.8088	8.3335	2.1583	7.5446	8.1034	1.0831	8.1146	4.9115	4.3042	6.9260	7.9184	4.3005	6.3599	6.9952	2.4858	8.4879	9.3495	2.4876	8.0515	8.9820		8.9820
H35	5.4320	5.8536	6.1933	6.1291	3.8992	6.8802	5.8149	3.4088	6.5752	7.4481	3.4049	7.8088	6.9144	2.1570	7.5446	8.3335	2.1583	8.1146	8.1034	1.0831	6.9260	4.9115	4.3042	6.3599	7.9184	4.3005	8.4879	6.9952	2.4858	8.0515	9.3495	2.4876	8.9820	8.9820

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.961	C1	C3	C9	119.155
C1	C4	C7	121.961	C1	C4	C10	119.155
C1	C5	C8	121.961	C1	C5	C11	119.155
H2	C1	C3	107.413	H2	C1	C4	107.413
H2	C1	C5	107.413	C3	C1	C4	111.449
C3	C1	C5	111.449	C3	C6	C12	120.470
C3	C6	H21	119.238	C3	C9	C15	120.764
C3	C9	H24	119.348	C4	C1	C5	111.449
C4	C7	C13	120.470	C4	C7	H22	119.238
C4	C10	C16	120.764	C4	C10	H25	119.348
C5	C8	C14	120.470	C5	C8	H23	119.238
C5	C11	C17	120.764	C5	C11	H26	119.348
C6	C3	C9	118.852	C6	C12	C18	120.305
C6	C12	H27	119.659	C7	C4	C10	118.852
C7	C13	C19	120.305	C7	C13	H28	119.659
C8	C5	C11	118.852	C8	C14	C20	120.305
C8	C14	H29	119.659	C9	C15	C18	120.045
C9	C15	H30	119.879	C10	C16	C19	120.045
C10	C16	H31	119.879	C11	C17	C20	120.045
C11	C17	H32	119.879	C12	C5	H21	26.644
C12	C18	C15	119.564	C12	C18	H33	120.252
C13	C7	H22	120.287	C13	C19	C16	119.564
C13	C19	H34	120.252	C14	C8	H23	120.287
C14	C20	C17	119.564	C14	C20	H35	120.252
C15	C9	H24	119.888	C15	C18	H33	120.184
C16	C10	H25	119.888	C16	C19	H34	120.184
C17	C11	H26	119.888	C17	C20	H35	120.184
C18	C12	H27	120.035	C18	C15	H30	120.076
C19	C13	H28	120.035	C19	C16	H31	120.076
C20	C14	H29	120.035	C20	C17	H32	120.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)