CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-731.332996
Energy at 298.15K
HF Energy	-728.819246
Nuclear repulsion energy	1288.606112

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3058	4.53
2	A	3238	3051	14.64
3	A	3230	3043	26.30
4	A	3220	3034	0.04
5	A	3208	3023	6.89
6	A	3055	2878	9.14
7	A	1678	1581	0.06
8	A	1656	1561	2.38
9	A	1552	1463	1.91
10	A	1507	1420	14.88
11	A	1471	1386	1.09
12	A	1366	1287	3.23
13	A	1237	1166	0.32
14	A	1217	1147	0.00
15	A	1215	1145	0.17
16	A	1132	1066	10.13
17	A	1069	1007	0.05
18	A	1026	966	0.14
19	A	903	851	0.01
20	A	898	846	0.23
21	A	882	831	0.26
22	A	843	794	0.05
23	A	835	787	0.85
24	A	737	694	42.88
25	A	686	646	10.66
26	A	633	596	0.62
27	A	542	511	0.08
28	A	461	435	2.09
29	A	403	379	0.02
30	A	275	259	0.11
31	A	215	202	0.38
32	A	85	80	0.23
33	A	45	43	0.01
34	E	3246	3058	25.67
34	E	3246	3058	25.67
35	E	3238	3051	14.64
35	E	3238	3051	14.64
36	E	3230	3043	5.66
36	E	3230	3043	5.66
37	E	3220	3034	0.07
37	E	3220	3034	0.07
38	E	3208	3022	4.74
38	E	3208	3022	4.74
39	E	1674	1577	7.97
39	E	1674	1577	7.97
40	E	1660	1564	0.56
40	E	1660	1564	0.56
41	E	1554	1464	24.77
41	E	1554	1464	24.77
42	E	1511	1423	5.81
42	E	1511	1423	5.81
43	E	1481	1396	1.53
43	E	1481	1396	1.53
44	E	1382	1302	0.04
44	E	1382	1302	0.04
45	E	1312	1236	3.68
45	E	1312	1236	3.68
46	E	1245	1173	0.86
46	E	1245	1173	0.86
47	E	1234	1163	2.14
47	E	1234	1163	2.14
48	E	1217	1146	0.04
48	E	1217	1146	0.04
49	E	1126	1061	0.42
49	E	1126	1061	0.42
50	E	1072	1010	6.85
50	E	1072	1010	6.85
51	E	1025	966	2.22
51	E	1025	966	2.22
52	E	903	851	1.46
52	E	903	851	1.46
53	E	897	845	0.16
53	E	897	845	0.16
54	E	887	836	0.50
54	E	887	836	0.50
55	E	873	822	0.55
55	E	873	822	0.55
56	E	840	791	0.00
56	E	840	791	0.00
57	E	744	701	53.34
57	E	744	701	53.34
58	E	642	605	22.96
58	E	642	605	22.96
59	E	631	595	4.71
59	E	631	595	4.71
60	E	556	524	0.25
60	E	556	524	0.25
61	E	481	453	2.75
61	E	481	453	2.75
62	E	399	376	0.17
62	E	399	376	0.17
63	E	299	282	0.57
63	E	299	282	0.57
64	E	235	222	0.60
64	E	235	222	0.60
65	E	62	58	0.11
65	E	62	58	0.11
66	E	27	25	0.04
66	E	27	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63991.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 60292.6 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 MP2=FULL/6-31G*

A	B	C
0.01312	0.01312	0.00772

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
H2	0.000	0.000	1.907
C3	0.000	1.452	0.368
C4	1.257	-0.726	0.368
C5	-1.257	-0.726	0.368
C6	0.678	1.883	-0.777
C7	1.291	-1.529	-0.777
C8	-1.970	-0.354	-0.777
C9	-0.750	2.382	1.099
C10	2.438	-0.541	1.099
C11	-1.688	-1.840	1.099
C12	0.612	3.219	-1.177
C13	2.481	-2.139	-1.177
C14	-3.093	-1.079	-1.177
C15	-0.814	3.716	0.702
C16	3.625	-1.153	0.702
C17	-2.811	-2.563	0.702
C18	-0.134	4.138	-0.441
C19	3.651	-1.953	-0.441
C20	-3.517	-2.185	-0.441
H21	1.274	1.175	-1.347
H22	0.380	-1.691	-1.347
H23	-1.655	0.516	-1.347
H24	-1.287	2.053	1.987
H25	2.421	0.088	1.987
H26	-1.134	-2.141	1.987
H27	1.148	3.541	-2.067
H28	2.492	-2.765	-2.067
H29	-3.640	-0.776	-2.067
H30	-1.395	4.426	1.286
H31	4.531	-1.005	1.286
H32	-3.136	-3.421	1.286
H33	-0.181	5.179	-0.752
H34	4.575	-2.433	-0.752
H35	-4.395	-2.746	-0.752

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		1.1008	1.5165	1.5165	1.5165	2.5520	2.5520	2.5520	2.5142	2.5142	2.5142	3.8298	3.8298	3.8298	3.8053	3.8053	3.8053	4.3243	4.3243	4.3243	2.7644	2.7644	2.7644	2.6954	2.6954	2.6954	4.7020	4.7020	4.7020	4.6657	4.6657	4.6657	5.4113	5.4113	5.4113
H2	1.1008		2.1158	2.1158	2.1158	3.3482	3.3482	3.3482	2.6247	2.6247	2.6247	4.4996	4.4996	4.4996	3.9901	3.9901	3.9901	4.7600	4.7600	4.7600	3.6871	3.6871	3.6871	2.4241	2.4241	2.4241	5.4448	5.4448	5.4448	4.6824	4.6824	4.6824	5.8245	5.8245	5.8245
C3	1.5165	2.1158		2.5146	2.5146	1.3989	3.4443	2.9073	1.4005	3.2325	3.7711	2.4255	4.6303	4.2851	2.4290	4.4761	4.9123	2.8089	5.0573	5.1235	2.1546	3.6006	2.5602	2.1540	3.2163	4.1008	3.4073	5.4697	4.9136	3.4112	5.2353	5.8671	3.8959	6.1058	6.1797
C4	1.5165	2.1158	2.5146		2.5146	2.9073	1.3989	3.4443	3.7711	1.4005	3.2325	4.2851	2.4255	4.6303	4.9123	2.4290	4.4761	5.1235	2.8089	5.0573	2.5602	2.1546	3.6006	4.1008	2.1540	3.2163	4.9136	3.4073	5.4697	5.8671	3.4112	5.2353	6.1797	3.8959	6.1058
C5	1.5165	2.1158	2.5146	2.5146		3.4443	2.9073	1.3989	3.2325	3.7711	1.4005	4.6303	4.2851	2.4255	4.4761	4.9123	2.4290	5.0573	5.1235	2.8089	3.6006	2.5602	2.1546	3.2163	4.1008	2.1540	5.4697	4.9136	3.4073	5.2353	5.8671	3.4112	6.1058	6.1797	3.8959
C6	2.5520	3.3482	1.3989	2.9073	3.4443		3.4664	3.4664	2.4099	3.5343	4.7937	1.3958	4.4259	4.8124	2.7885	4.4818	5.8420	2.4206	4.8645	5.8533	1.0871	3.6315	2.7632	3.3960	3.7285	5.2075	2.1522	5.1530	5.2329	3.8760	5.2382	6.8511	3.4062	5.8152	6.8675
C7	2.5520	3.3482	3.4443	1.3989	2.9073	3.4664		3.4664	4.7937	2.4099	3.5343	4.8124	1.3958	4.4259	5.8420	2.7885	4.4818	5.8533	2.4206	4.8645	2.7632	1.0871	3.6315	5.2075	3.3960	3.7285	5.2329	2.1522	5.1530	6.8511	3.8760	5.2382	6.8675	3.4062	5.8152
C8	2.5520	3.3482	2.9073	3.4443	1.3989	3.4664	3.4664		3.5343	4.7937	2.4099	4.4259	4.8124	1.3958	4.4818	5.8420	2.7885	4.8645	5.8533	2.4206	3.6315	2.7632	1.0871	3.7285	5.2075	3.3960	5.1530	5.2329	2.1522	5.2382	6.8511	3.8760	5.8152	6.8675	3.4062
C9	2.5142	2.6247	1.4005	3.7711	3.2325	2.4099	4.7937	3.5343		4.3251	4.3251	2.7811	6.0050	4.7592	1.3930	5.6382	5.3717	2.4157	6.3663	5.5574	3.3966	4.8835	3.2064	1.0891	4.0134	4.6251	3.8686	6.8570	5.3241	2.1520	6.2765	6.2772	3.4019	7.4140	6.5576
C10	2.5142	2.6247	3.2325	1.4005	3.7711	3.5343	2.4099	4.7937	4.3251		4.3251	4.7592	2.7811	6.0050	5.3717	1.3930	5.6382	5.5574	2.4157	6.3663	3.2064	3.3966	4.8835	4.6251	1.0891	4.0134	5.3241	3.8686	6.8570	6.2772	2.1520	6.2765	6.5576	3.4019	7.4140
C11	2.5142	2.6247	3.7711	3.2325	1.4005	4.7937	3.5343	2.4099	4.3251	4.3251		6.0050	4.7592	2.7811	5.6382	5.3717	1.3930	6.3663	5.5574	2.4157	4.8835	3.2064	3.3966	4.0134	4.6251	1.0891	6.8570	5.3241	3.8686	6.2765	6.2772	2.1520	7.4140	6.5576	3.4019
C12	3.8298	4.4996	2.4255	4.2851	4.6303	1.3958	4.8124	4.4259	2.7811	4.7592	6.0050		5.6745	5.6745	2.4113	5.6319	6.9767	1.3943	6.0433	6.8402	2.1551	4.9180	3.5310	3.8702	4.8050	6.4643	1.0875	6.3344	5.9016	3.3989	6.2661	8.0124	2.1569	6.9160	7.7989
C13	3.8298	4.4996	4.6303	2.4255	4.2851	4.4259	1.3958	4.8124	6.0050	2.7811	4.7592	5.6745		5.6745	6.9767	2.4113	5.6319	6.8402	1.3943	6.0433	3.5310	2.1551	4.9180	6.4643	3.8702	4.8050	5.9016	1.0875	6.3344	8.0124	3.3989	6.2661	7.7989	2.1569	6.9160
C14	3.8298	4.4996	4.2851	4.6303	2.4255	4.8124	4.4259	1.3958	4.7592	6.0050	2.7811	5.6745	5.6745		5.6319	6.9767	2.4113	6.0433	6.8402	1.3943	4.9180	3.5310	2.1551	4.8050	6.4643	3.8702	6.3344	5.9016	1.0875	6.2661	8.0124	3.3989	6.9160	7.7989	2.1569
C15	3.8053	3.9901	2.4290	4.9123	4.4761	2.7885	5.8420	4.4818	1.3930	5.3717	5.6382	2.4113	6.9767	5.6319		6.5885	6.5885	1.3961	7.3062	6.5903	3.8755	5.9043	3.8914	2.1539	5.0279	6.0043	3.3986	7.7843	5.9858	1.0874	7.1553	7.5276	2.1582	8.3049	7.5290
C16	3.8053	3.9901	4.4761	2.4290	4.9123	4.4818	2.7885	5.8420	5.6382	1.3930	5.3717	5.6319	2.4113	6.9767	6.5885		6.5885	6.5903	1.3961	7.3062	3.8914	3.8755	5.9043	6.0043	2.1539	5.0279	5.9858	3.3986	7.7843	7.5276	1.0874	7.1553	7.5290	2.1582	8.3049
C17	3.8053	3.9901	4.9123	4.4761	2.4290	5.8420	4.4818	2.7885	5.3717	5.6382	1.3930	6.9767	5.6319	2.4113	6.5885	6.5885		7.3062	6.5903	1.3961	5.9043	3.8914	3.8755	5.0279	6.0043	2.1539	7.7843	5.9858	3.3986	7.1553	7.5276	1.0874	8.3049	7.5290	2.1582
C18	4.3243	4.7600	2.8089	5.1235	5.0573	2.4206	5.8533	4.8645	2.4157	5.5574	6.3663	1.3943	6.8402	6.0433	1.3961	6.5903	7.3062		7.1714	7.1714	3.4039	5.9218	4.0313	3.4023	5.3695	6.8063	2.1550	7.5624	6.2519	2.1576	7.1554	8.3150	1.0871	8.0907	8.1020
C19	4.3243	4.7600	5.0573	2.8089	5.1235	4.8645	2.4206	5.8533	6.3663	2.4157	5.5574	6.0433	1.3943	6.8402	7.3062	1.3961	6.5903	7.1714		7.1714	4.0313	3.4039	5.9218	6.8063	3.4023	5.3695	6.2519	2.1550	7.5624	8.3150	2.1576	7.1554	8.1020	1.0871	8.0907
C20	4.3243	4.7600	5.1235	5.0573	2.8089	5.8533	4.8645	2.4206	5.5574	6.3663	2.4157	6.8402	6.0433	1.3943	6.5903	7.3062	1.3961	7.1714	7.1714		5.9218	4.0313	3.4039	5.3695	6.8063	3.4023	7.5624	6.2519	2.1550	7.1554	8.3150	2.1576	8.0907	8.1020	1.0871
H21	2.7644	3.6871	2.1546	2.5602	3.6006	1.0871	2.7632	3.6315	3.3966	3.2064	4.8835	2.1551	3.5310	4.9180	3.8755	3.8914	5.9043	3.4039	4.0313	5.9218		3.0023	3.0023	4.2953	3.6899	5.2835	2.4760	4.1857	5.3366	4.9629	4.7211	6.8926	4.3017	4.9263	6.9186
H22	2.7644	3.6871	3.6006	2.1546	2.5602	3.6315	1.0871	2.7632	4.8835	3.3966	3.2064	4.9180	2.1551	3.5310	5.9043	3.8755	3.8914	5.9218	3.4039	4.0313	3.0023		3.0023	5.2835	4.2953	3.6899	5.3366	2.4760	4.1857	6.8926	4.9629	4.7211	6.9186	4.3017	4.9263
H23	2.7644	3.6871	2.5602	3.6006	2.1546	2.7632	3.6315	1.0871	3.2064	4.8835	3.3966	3.5310	4.9180	2.1551	3.8914	5.9043	3.8755	4.0313	5.9218	3.4039	3.0023	3.0023		3.6899	5.2835	4.2953	4.1857	5.3366	2.4760	4.7211	6.8926	4.9629	4.9263	6.9186	4.3017
H24	2.6954	2.4241	2.1540	4.1008	3.2163	3.3960	5.2075	3.7285	1.0891	4.6251	4.0134	3.8702	6.4643	4.8050	2.1539	6.0043	5.0279	3.4023	6.8063	5.3695	4.2953	5.2835	3.6899		4.1964	4.1964	4.9578	7.3434	5.4752	2.4775	6.6097	5.8203	4.3012	7.8735	6.3396
H25	2.6954	2.4241	3.2163	2.1540	4.1008	3.7285	3.3960	5.2075	4.0134	1.0891	4.6251	4.8050	3.8702	6.4643	5.0279	2.1539	6.0043	5.3695	3.4023	6.8063	3.6899	4.2953	5.2835	4.1964		4.1964	5.4752	4.9578	7.3434	5.8203	2.4775	6.6098	6.3396	4.3012	7.8735
H26	2.6954	2.4241	4.1008	3.2163	2.1540	5.2075	3.7285	3.3960	4.6251	4.0134	1.0891	6.4643	4.8050	3.8702	6.0043	5.0279	2.1539	6.8063	5.3695	3.4023	5.2835	3.6899	4.2953	4.1964	4.1964		7.3434	5.4752	4.9578	6.6098	5.8203	2.4775	7.8735	6.3396	4.3012
H27	4.7020	5.4448	3.4073	4.9136	5.4697	2.1522	5.2329	5.1530	3.8686	5.3241	6.8570	1.0875	5.9016	6.3344	3.3986	5.9858	7.7843	2.1550	6.2519	7.5624	2.4760	5.3366	4.1857	4.9578	5.4752	7.3434		6.4469	6.4469	4.3002	6.5839	8.8352	2.4858	7.0115	8.4837
H28	4.7020	5.4448	5.4697	3.4073	4.9136	5.1530	2.1522	5.2329	6.8570	3.8686	5.3241	6.3344	1.0875	5.9016	7.7843	3.3986	5.9858	7.5624	2.1550	6.2519	4.1857	2.4760	5.3366	7.3434	4.9578	5.4752	6.4469		6.4469	8.8352	4.3002	6.5839	8.4837	2.4858	7.0115
H29	4.7020	5.4448	4.9136	5.4697	3.4073	5.2329	5.1530	2.1522	5.3241	6.8570	3.8686	5.9016	6.3344	1.0875	5.9858	7.7843	3.3986	6.2519	7.5624	2.1550	5.3366	4.1857	2.4760	5.4752	7.3434	4.9578	6.4469	6.4469		6.5839	8.8352	4.3002	7.0115	8.4837	2.4858
H30	4.6657	4.6824	3.4112	5.8671	5.2353	3.8760	6.8511	5.2382	2.1520	6.2772	6.2765	3.3989	8.0124	6.2661	1.0874	7.5276	7.1553	2.1576	8.3150	7.1554	4.9629	6.8926	4.7211	2.4775	5.8203	6.6098	4.3002	8.8352	6.5839		8.0384	8.0384	2.4885	9.3193	8.0370
H31	4.6657	4.6824	5.2353	3.4112	5.8671	5.2382	3.8760	6.8511	6.2765	2.1520	6.2772	6.2661	3.3989	8.0124	7.1553	1.0874	7.5276	7.1554	2.1576	8.3150	4.7211	4.9629	6.8926	6.6097	2.4775	5.8203	6.5839	4.3002	8.8352	8.0384		8.0384	8.0370	2.4885	9.3193
H32	4.6657	4.6824	5.8671	5.2353	3.4112	6.8511	5.2382	3.8760	6.2772	6.2765	2.1520	8.0124	6.2661	3.3989	7.5276	7.1553	1.0874	8.3150	7.1554	2.1576	6.8926	4.7211	4.9629	5.8203	6.6098	2.4775	8.8352	6.5839	4.3002	8.0384	8.0384		9.3193	8.0370	2.4885
H33	5.4113	5.8245	3.8959	6.1797	6.1058	3.4062	6.8675	5.8152	3.4019	6.5576	7.4140	2.1569	7.7989	6.9160	2.1582	7.5290	8.3049	1.0871	8.1020	8.0907	4.3017	6.9186	4.9263	4.3012	6.3396	7.8735	2.4858	8.4837	7.0115	2.4885	8.0370	9.3193		8.9757	8.9757
H34	5.4113	5.8245	6.1058	3.8959	6.1797	5.8152	3.4062	6.8675	7.4140	3.4019	6.5576	6.9160	2.1569	7.7989	8.3049	2.1582	7.5290	8.0907	1.0871	8.1020	4.9263	4.3017	6.9186	7.8735	4.3012	6.3396	7.0115	2.4858	8.4837	9.3193	2.4885	8.0370	8.9757		8.9757
H35	5.4113	5.8245	6.1797	6.1058	3.8959	6.8675	5.8152	3.4062	6.5576	7.4140	3.4019	7.7989	6.9160	2.1569	7.5290	8.3049	2.1582	8.1020	8.0907	1.0871	6.9186	4.9263	4.3017	6.3396	7.8735	4.3012	8.4837	7.0115	2.4858	8.0370	9.3193	2.4885	8.9757	8.9757

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.113	C1	C3	C9	119.006
C1	C4	C7	122.113	C1	C4	C10	119.006
C1	C5	C8	122.113	C1	C5	C11	119.006
H2	C1	C3	106.801	H2	C1	C4	106.801
H2	C1	C5	106.801	C3	C1	C4	112.005
C3	C1	C5	112.005	C3	C6	C12	120.426
C3	C6	H21	119.631	C3	C9	C15	120.809
C3	C9	H24	119.283	C4	C1	C5	112.005
C4	C7	C13	120.426	C4	C7	H22	119.630
C4	C10	C16	120.809	C4	C10	H25	119.283
C5	C8	C14	120.426	C5	C8	H23	119.630
C5	C11	C17	120.809	C5	C11	H26	119.283
C6	C3	C9	118.822	C6	C12	C18	120.351
C6	C12	H27	119.632	C7	C4	C10	118.822
C7	C13	C19	120.351	C7	C13	H28	119.632
C8	C5	C11	118.822	C8	C14	C20	120.351
C8	C14	H29	119.632	C9	C15	C18	120.025
C9	C15	H30	119.861	C10	C16	C19	120.025
C10	C16	H31	119.861	C11	C17	C20	120.025
C11	C17	H32	119.861	C12	C5	H21	26.809
C12	C18	C15	119.564	C12	C18	H33	120.233
C13	C7	H22	119.935	C13	C19	C16	119.564
C13	C19	H34	120.233	C14	C8	H23	119.934
C14	C20	C17	119.564	C14	C20	H35	120.233
C15	C9	H24	119.908	C15	C18	H33	120.201
C16	C10	H25	119.908	C16	C19	H34	120.201
C17	C11	H26	119.908	C17	C20	H35	120.201
C18	C12	H27	120.017	C18	C15	H30	120.114
C19	C13	H28	120.017	C19	C16	H31	120.114
C20	C14	H29	120.017	C20	C17	H32	120.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)