CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-731.413678
Energy at 298.15K
HF Energy	-728.868043
Nuclear repulsion energy	1286.368748

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3077	3.12
2	A	3260	3066	31.89
3	A	3252	3059	10.07
4	A	3243	3050	0.01
5	A	3229	3038	8.58
6	A	3077	2894	9.59
7	A	1665	1566	0.03
8	A	1643	1546	1.62
9	A	1540	1449	0.94
10	A	1496	1407	8.34
11	A	1470	1383	1.42
12	A	1357	1276	3.17
13	A	1221	1149	0.57
14	A	1209	1137	0.16
15	A	1200	1129	0.01
16	A	1119	1053	12.57
17	A	1059	996	0.07
18	A	1019	959	0.16
19	A	922	867	0.17
20	A	919	864	0.03
21	A	889	836	0.16
22	A	840	790	0.02
23	A	827	778	1.18
24	A	729	686	56.42
25	A	678	638	16.75
26	A	627	590	1.49
27	A	555	522	0.24
28	A	452	426	3.80
29	A	397	373	0.01
30	A	274	257	0.13
31	A	211	199	0.39
32	A	83	78	0.28
33	A	49	46	0.00
34	E	3271	3076	30.00
34	E	3271	3076	30.00
35	E	3260	3066	13.56
35	E	3260	3066	13.56
36	E	3252	3059	2.84
36	E	3252	3059	2.84
37	E	3243	3050	0.37
37	E	3243	3050	0.37
38	E	3229	3038	5.04
38	E	3229	3038	5.04
39	E	1661	1562	9.96
39	E	1661	1562	9.96
40	E	1647	1549	0.62
40	E	1647	1549	0.62
41	E	1541	1450	18.00
41	E	1541	1449	18.00
42	E	1498	1409	3.44
42	E	1498	1409	3.44
43	E	1481	1393	1.84
43	E	1481	1393	1.84
44	E	1373	1291	0.03
44	E	1373	1291	0.03
45	E	1301	1224	3.11
45	E	1301	1224	3.11
46	E	1232	1159	0.94
46	E	1232	1159	0.94
47	E	1219	1147	1.40
47	E	1219	1147	1.40
48	E	1200	1129	0.05
48	E	1200	1129	0.05
49	E	1114	1048	0.51
49	E	1114	1048	0.51
50	E	1061	998	8.45
50	E	1061	998	8.45
51	E	1019	958	1.27
51	E	1019	958	1.27
52	E	921	867	0.49
52	E	921	867	0.49
53	E	919	865	0.05
53	E	919	865	0.05
54	E	890	837	1.40
54	E	890	837	1.40
55	E	874	822	0.62
55	E	874	822	0.62
56	E	837	787	0.12
56	E	837	787	0.12
57	E	736	693	68.15
57	E	736	693	68.15
58	E	637	599	27.99
58	E	637	599	27.99
59	E	626	589	4.75
59	E	626	589	4.75
60	E	562	529	0.36
60	E	562	529	0.36
61	E	478	449	4.46
61	E	478	449	4.46
62	E	391	368	0.17
62	E	391	368	0.17
63	E	296	278	0.53
63	E	296	278	0.53
64	E	234	220	0.61
64	E	234	220	0.61
65	E	61	57	0.17
65	E	61	57	0.17
66	E	29	27	0.03
66	E	29	27	0.03

Unscaled Zero Point Vibrational Energy (zpe) 63981.3 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 60180.8 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 MP2/6-31+G**

A	B	C
0.01307	0.01307	0.00769

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
H2	0.000	0.000	1.905
C3	0.000	1.454	0.369
C4	1.259	-0.727	0.369
C5	-1.259	-0.727	0.369
C6	0.687	1.889	-0.773
C7	1.293	-1.540	-0.773
C8	-1.980	-0.350	-0.773
C9	-0.754	2.384	1.101
C10	2.441	-0.539	1.101
C11	-1.687	-1.845	1.101
C12	0.612	3.227	-1.178
C13	2.489	-2.144	-1.178
C14	-3.101	-1.083	-1.178
C15	-0.828	3.720	0.701
C16	3.635	-1.143	0.701
C17	-2.808	-2.577	0.701
C18	-0.144	4.146	-0.444
C19	3.662	-1.948	-0.444
C20	-3.518	-2.198	-0.444
H21	1.281	1.185	-1.345
H22	0.386	-1.702	-1.345
H23	-1.667	0.516	-1.345
H24	-1.291	2.052	1.985
H25	2.423	0.092	1.985
H26	-1.131	-2.144	1.985
H27	1.149	3.550	-2.063
H28	2.500	-2.770	-2.063
H29	-3.649	-0.780	-2.063
H30	-1.412	4.425	1.280
H31	4.538	-0.990	1.280
H32	-3.127	-3.435	1.280
H33	-0.197	5.181	-0.757
H34	4.586	-2.420	-0.757
H35	-4.389	-2.762	-0.757

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		1.0974	1.5185	1.5185	1.5185	2.5576	2.5576	2.5576	2.5172	2.5172	2.5172	3.8385	3.8385	3.8385	3.8123	3.8123	3.8123	4.3330	4.3330	4.3330	2.7710	2.7710	2.7710	2.6948	2.6948	2.6948	4.7079	4.7079	4.7079	4.6691	4.6691	4.6691	5.4162	5.4162	5.4162
H2	1.0974		2.1151	2.1151	2.1151	3.3490	3.3490	3.3490	2.6262	2.6262	2.6262	4.5054	4.5054	4.5054	3.9966	3.9966	3.9966	4.7674	4.7674	4.7674	3.6888	3.6888	3.6888	2.4256	2.4256	2.4256	5.4469	5.4469	5.4469	4.6871	4.6871	4.6871	5.8287	5.8287	5.8287
C3	1.5185	2.1151		2.5177	2.5177	1.4021	3.4547	2.9114	1.4036	3.2351	3.7766	2.4319	4.6399	4.2948	2.4354	4.4799	4.9230	2.8158	5.0639	5.1352	2.1559	3.6112	2.5677	2.1530	3.2145	4.1029	3.4100	5.4775	4.9210	3.4139	5.2344	5.8743	3.8991	6.1075	6.1883
C4	1.5185	2.1151	2.5177		2.5177	2.9114	1.4021	3.4547	3.7766	1.4036	3.2351	4.2948	2.4319	4.6399	4.9230	2.4354	4.4799	5.1352	2.8158	5.0639	2.5677	2.1559	3.6112	4.1029	2.1530	3.2145	4.9210	3.4100	5.4775	5.8743	3.4139	5.2344	6.1883	3.8991	6.1075
C5	1.5185	2.1151	2.5177	2.5177		3.4547	2.9114	1.4021	3.2351	3.7766	1.4036	4.6399	4.2948	2.4319	4.4799	4.9230	2.4354	5.0639	5.1352	2.8158	3.6112	2.5677	2.1559	3.2145	4.1029	2.1530	5.4775	4.9210	3.4100	5.2344	5.8743	3.4139	6.1075	6.1883	3.8991
C6	2.5576	3.3490	1.4021	2.9114	3.4547		3.4822	3.4822	2.4153	3.5338	4.8057	1.3997	4.4360	4.8320	2.7958	4.4792	5.8592	2.4267	4.8668	5.8732	1.0839	3.6487	2.7842	3.3976	3.7213	5.2135	2.1528	5.1636	5.2524	3.8794	5.2289	6.8638	3.4087	5.8115	6.8843
C7	2.5576	3.3490	3.4547	1.4021	2.9114	3.4822		3.4822	4.8057	2.4153	3.5338	4.8320	1.3997	4.4360	5.8592	2.7958	4.4792	5.8732	2.4267	4.8668	2.7842	1.0839	3.6487	5.2135	3.3976	3.7213	5.2524	2.1528	5.1636	6.8638	3.8794	5.2289	6.8843	3.4087	5.8115
C8	2.5576	3.3490	2.9114	3.4547	1.4021	3.4822	3.4822		3.5338	4.8057	2.4153	4.4360	4.8320	1.3997	4.4792	5.8592	2.7958	4.8668	5.8732	2.4267	3.6487	2.7842	1.0839	3.7213	5.2135	3.3976	5.1636	5.2524	2.1528	5.2289	6.8638	3.8794	5.8115	6.8843	3.4087
C9	2.5172	2.6262	1.4036	3.7766	3.2351	2.4153	4.8057	3.5338		4.3302	4.3302	2.7883	6.0174	4.7670	1.3969	5.6449	5.3835	2.4218	6.3761	5.5694	3.3997	4.8962	3.2098	1.0857	4.0152	4.6285	3.8721	6.8674	5.3291	2.1526	6.2789	6.2867	3.4044	7.4190	6.5678
C10	2.5172	2.6262	3.2351	1.4036	3.7766	3.5338	2.4153	4.8057	4.3302		4.3302	4.7670	2.7883	6.0174	5.3835	1.3969	5.6449	5.5694	2.4218	6.3761	3.2098	3.3997	4.8962	4.6285	1.0857	4.0152	5.3291	3.8721	6.8674	6.2867	2.1526	6.2789	6.5678	3.4044	7.4190
C11	2.5172	2.6262	3.7766	3.2351	1.4036	4.8057	3.5338	2.4153	4.3302	4.3302		6.0174	4.7670	2.7883	5.6449	5.3835	1.3969	6.3761	5.5694	2.4218	4.8962	3.2098	3.3997	4.0152	4.6285	1.0857	6.8674	5.3291	3.8721	6.2789	6.2867	2.1526	7.4190	6.5678	3.4044
C12	3.8385	4.5054	2.4319	4.2948	4.6399	1.3997	4.8320	4.4360	2.7883	4.7670	6.0174		5.6892	5.6892	2.4181	5.6365	6.9936	1.3981	6.0515	6.8576	2.1547	4.9367	3.5455	3.8740	4.8072	6.4726	1.0838	6.3493	5.9158	3.4022	6.2643	8.0256	2.1570	6.9178	7.8135
C13	3.8385	4.5054	4.6399	2.4319	4.2948	4.4360	1.3997	4.8320	6.0174	2.7883	4.7670	5.6892		5.6892	6.9936	2.4181	5.6365	6.8576	1.3981	6.0515	3.5455	2.1547	4.9367	6.4726	3.8740	4.8072	5.9158	1.0838	6.3493	8.0256	3.4022	6.2643	7.8135	2.1570	6.9178
C14	3.8385	4.5054	4.2948	4.6399	2.4319	4.8320	4.4360	1.3997	4.7670	6.0174	2.7883	5.6892	5.6892		5.6365	6.9936	2.4181	6.0515	6.8576	1.3981	4.9367	3.5455	2.1547	4.8072	6.4726	3.8740	6.3493	5.9158	1.0838	6.2643	8.0256	3.4022	6.9178	7.8135	2.1570
C15	3.8123	3.9966	2.4354	4.9230	4.4799	2.7958	5.8592	4.4792	1.3969	5.3835	5.6449	2.4181	6.9936	5.6365		6.6005	6.6005	1.3998	7.3207	6.6006	3.8797	5.9204	3.8925	2.1552	5.0370	6.0105	3.4019	7.7994	5.9871	1.0837	7.1633	7.5378	2.1583	8.3143	7.5376
C16	3.8123	3.9966	4.4799	2.4354	4.9230	4.4792	2.7958	5.8592	5.6449	1.3969	5.3835	5.6365	2.4181	6.9936	6.6005		6.6005	6.6006	1.3998	7.3207	3.8925	3.8797	5.9204	6.0105	2.1552	5.0370	5.9871	3.4019	7.7994	7.5378	1.0837	7.1633	7.5376	2.1583	8.3143
C17	3.8123	3.9966	4.9230	4.4799	2.4354	5.8592	4.4792	2.7958	5.3835	5.6449	1.3969	6.9936	5.6365	2.4181	6.6005	6.6005		7.3207	6.6006	1.3998	5.9203	3.8925	3.8797	5.0370	6.0105	2.1552	7.7994	5.9871	3.4019	7.1633	7.5378	1.0837	8.3143	7.5376	2.1583
C18	4.3330	4.7674	2.8158	5.1352	5.0639	2.4267	5.8732	4.8668	2.4218	5.5694	6.3761	1.3981	6.8576	6.0515	1.3998	6.6006	7.3207		7.1846	7.1846	3.4064	5.9398	4.0373	3.4056	5.3777	6.8142	2.1556	7.5789	6.2579	2.1581	7.1607	8.3269	1.0833	8.0980	8.1130
C19	4.3330	4.7674	5.0639	2.8158	5.1352	4.8668	2.4267	5.8732	6.3761	2.4218	5.5694	6.0515	1.3981	6.8576	7.3207	1.3998	6.6006	7.1846		7.1846	4.0373	3.4064	5.9398	6.8142	3.4056	5.3777	6.2579	2.1556	7.5789	8.3269	2.1581	7.1607	8.1130	1.0833	8.0980
C20	4.3330	4.7674	5.1352	5.0639	2.8158	5.8732	4.8668	2.4267	5.5694	6.3761	2.4218	6.8576	6.0515	1.3981	6.6006	7.3207	1.3998	7.1846	7.1846		5.9398	4.0373	3.4064	5.3777	6.8142	3.4056	7.5789	6.2579	2.1556	7.1607	8.3269	2.1581	8.0980	8.1130	1.0833
H21	2.7710	3.6888	2.1559	2.5677	3.6112	1.0839	2.7842	3.6487	3.3997	3.2098	4.8962	2.1547	3.5455	4.9367	3.8797	3.8925	5.9203	3.4064	4.0373	5.9398		3.0223	3.0223	4.2951	3.6856	5.2903	2.4748	4.2011	5.3552	4.9633	4.7153	6.9038	4.3010	4.9263	6.9328
H22	2.7710	3.6888	3.6112	2.1559	2.5677	3.6487	1.0839	2.7842	4.8962	3.3997	3.2098	4.9367	2.1547	3.5455	5.9204	3.8797	3.8925	5.9398	3.4064	4.0373	3.0223		3.0223	5.2903	4.2951	3.6856	5.3552	2.4748	4.2011	6.9038	4.9633	4.7153	6.9328	4.3010	4.9263
H23	2.7710	3.6888	2.5677	3.6112	2.1559	2.7842	3.6487	1.0839	3.2098	4.8962	3.3997	3.5455	4.9367	2.1547	3.8925	5.9204	3.8797	4.0373	5.9398	3.4064	3.0223	3.0223		3.6856	5.2903	4.2951	4.2011	5.3552	2.4748	4.7153	6.9038	4.9633	4.9263	6.9328	4.3010
H24	2.6948	2.4256	2.1530	4.1029	3.2145	3.3976	5.2135	3.7213	1.0857	4.6285	4.0152	3.8740	6.4726	4.8072	2.1552	6.0105	5.0370	3.4056	6.8142	5.3777	4.2951	5.2903	3.6856		4.1990	4.1990	4.9578	7.3488	5.4735	2.4789	6.6131	5.8290	4.3018	7.8772	6.3467
H25	2.6948	2.4256	3.2145	2.1530	4.1029	3.7213	3.3976	5.2135	4.0152	1.0857	4.6285	4.8072	3.8740	6.4726	5.0370	2.1552	6.0105	5.3777	3.4056	6.8142	3.6856	4.2951	5.2903	4.1990		4.1990	5.4735	4.9578	7.3488	5.8290	2.4789	6.6131	6.3467	4.3018	7.8772
H26	2.6948	2.4256	4.1029	3.2145	2.1530	5.2135	3.7213	3.3976	4.6285	4.0152	1.0857	6.4726	4.8072	3.8740	6.0105	5.0370	2.1552	6.8142	5.3777	3.4056	5.2903	3.6856	4.2951	4.1990	4.1990		7.3488	5.4735	4.9578	6.6131	5.8290	2.4789	7.8772	6.3467	4.3018
H27	4.7079	5.4469	3.4100	4.9210	5.4775	2.1528	5.2524	5.1636	3.8721	5.3291	6.8674	1.0838	5.9158	6.3493	3.4019	5.9871	7.7994	2.1556	6.2579	7.5789	2.4748	5.3552	4.2011	4.9578	5.4735	7.3488		6.4631	6.4631	4.3008	6.5781	8.8460	2.4859	7.0112	8.4977
H28	4.7079	5.4469	5.4775	3.4100	4.9210	5.1636	2.1528	5.2524	6.8674	3.8721	5.3291	6.3493	1.0838	5.9158	7.7994	3.4019	5.9871	7.5789	2.1556	6.2579	4.2011	2.4748	5.3552	7.3488	4.9578	5.4735	6.4631		6.4631	8.8460	4.3008	6.5781	8.4977	2.4859	7.0112
H29	4.7079	5.4469	4.9210	5.4775	3.4100	5.2524	5.1636	2.1528	5.3291	6.8674	3.8721	5.9158	6.3493	1.0838	5.9871	7.7994	3.4019	6.2579	7.5789	2.1556	5.3552	4.2011	2.4748	5.4735	7.3488	4.9578	6.4631	6.4631		6.5781	8.8460	4.3008	7.0112	8.4977	2.4859
H30	4.6691	4.6871	3.4139	5.8743	5.2344	3.8794	6.8638	5.2289	2.1526	6.2867	6.2789	3.4022	8.0256	6.2643	1.0837	7.5378	7.1633	2.1581	8.3269	7.1607	4.9633	6.9038	4.7153	2.4789	5.8290	6.6131	4.3008	8.8460	6.5781		8.0457	8.0457	2.4888	9.3262	8.0414
H31	4.6691	4.6871	5.2344	3.4139	5.8743	5.2289	3.8794	6.8638	6.2789	2.1526	6.2867	6.2643	3.4022	8.0256	7.1633	1.0837	7.5378	7.1607	2.1581	8.3269	4.7153	4.9633	6.9038	6.6131	2.4789	5.8290	6.5781	4.3008	8.8460	8.0457		8.0457	8.0414	2.4888	9.3262
H32	4.6691	4.6871	5.8743	5.2344	3.4139	6.8638	5.2289	3.8794	6.2867	6.2789	2.1526	8.0256	6.2643	3.4022	7.5378	7.1633	1.0837	8.3269	7.1607	2.1581	6.9038	4.7153	4.9633	5.8290	6.6131	2.4789	8.8460	6.5781	4.3008	8.0457	8.0457		9.3262	8.0414	2.4888
H33	5.4162	5.8287	3.8991	6.1883	6.1075	3.4087	6.8843	5.8115	3.4044	6.5678	7.4190	2.1570	7.8135	6.9178	2.1583	7.5376	8.3143	1.0833	8.1130	8.0980	4.3010	6.9328	4.9263	4.3018	6.3467	7.8772	2.4859	8.4977	7.0112	2.4888	8.0414	9.3262		8.9811	8.9811
H34	5.4162	5.8287	6.1075	3.8991	6.1883	5.8115	3.4087	6.8843	7.4190	3.4044	6.5678	6.9178	2.1570	7.8135	8.3143	2.1583	7.5376	8.0980	1.0833	8.1130	4.9263	4.3010	6.9328	7.8772	4.3018	6.3467	7.0112	2.4859	8.4977	9.3262	2.4888	8.0414	8.9811		8.9811
H35	5.4162	5.8287	6.1883	6.1075	3.8991	6.8843	5.8115	3.4087	6.5678	7.4190	3.4044	7.8135	6.9178	2.1570	7.5376	8.3143	2.1583	8.1130	8.0980	1.0833	6.9328	4.9263	4.3010	6.3467	7.8772	4.3018	8.4977	7.0112	2.4859	8.0414	9.3262	2.4888	8.9811	8.9811

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.216	C1	C3	C9	118.910
C1	C4	C7	122.216	C1	C4	C10	118.910
C1	C5	C8	122.217	C1	C5	C11	118.910
H2	C1	C3	106.808	H2	C1	C4	106.808
H2	C1	C5	106.808	C3	C1	C4	111.998
C3	C1	C5	111.998	C3	C6	C12	120.453
C3	C6	H21	119.726	C3	C9	C15	120.835
C3	C9	H24	119.198	C4	C1	C5	111.998
C4	C7	C13	120.453	C4	C7	H22	119.726
C4	C10	C16	120.835	C4	C10	H25	119.198
C5	C8	C14	120.453	C5	C8	H23	119.726
C5	C11	C17	120.835	C5	C11	H26	119.198
C6	C3	C9	118.828	C6	C12	C18	120.307
C6	C12	H27	119.647	C7	C4	C10	118.828
C7	C13	C19	120.307	C7	C13	H28	119.647
C8	C5	C11	118.828	C8	C14	C20	120.307
C8	C14	H29	119.647	C9	C15	C18	119.981
C9	C15	H30	119.874	C10	C16	C19	119.981
C10	C16	H31	119.874	C11	C17	C20	119.981
C11	C17	H32	119.874	C12	C5	H21	26.744
C12	C18	C15	119.595	C12	C18	H33	120.215
C13	C7	H22	119.822	C13	C19	C16	119.595
C13	C19	H34	120.215	C14	C8	H23	119.822
C14	C20	C17	119.595	C14	C20	H35	120.215
C15	C9	H24	119.965	C15	C18	H33	120.189
C16	C10	H25	119.965	C16	C19	H34	120.189
C17	C11	H26	119.965	C17	C20	H35	120.189
C18	C12	H27	120.044	C18	C15	H30	120.145
C19	C13	H28	120.044	C19	C16	H31	120.145
C20	C14	H29	120.045	C20	C17	H32	120.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/6-31+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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)