CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-731.972227
Energy at 298.15K
HF Energy	-729.026618
Nuclear repulsion energy	1292.564506

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3088	2.62
2	A	3230	3077	26.97
3	A	3222	3070	8.05
4	A	3213	3061	0.00
5	A	3201	3049	6.51
6	A	3050	2905	9.38
7	A	1649	1571	0.06
8	A	1628	1551	2.05
9	A	1532	1460	1.18
10	A	1487	1417	10.39
11	A	1447	1378	0.39
12	A	1357	1293	3.13
13	A	1218	1161	0.48
14	A	1206	1149	0.23
15	A	1195	1138	0.48
16	A	1191	1135	0.35
17	A	1116	1063	11.14
18	A	1056	1006	0.09
19	A	1020	972	0.00
20	A	991	945	3.97
21	A	928	884	0.35
22	A	852	811	0.00
23	A	829	790	1.78
24	A	761	725	5.44
25	A	728	693	49.17
26	A	670	638	10.59
27	A	627	597	1.36
28	A	458	436	4.72
29	A	399	380	0.18
30	A	274	261	0.11
31	A	211	201	0.32
32	A	81	78	0.28
33	A	47	45	0.01
34	E	3241	3087	25.61
34	E	3241	3087	25.61
35	E	3229	3077	11.10
35	E	3229	3077	11.10
36	E	3222	3070	2.33
36	E	3222	3070	2.33
37	E	3213	3061	0.18
37	E	3213	3061	0.18
38	E	3201	3049	4.73
38	E	3201	3049	4.73
39	E	1644	1566	9.71
39	E	1644	1566	9.71
40	E	1632	1555	0.45
40	E	1632	1555	0.45
41	E	1533	1460	20.35
41	E	1533	1460	20.35
42	E	1492	1422	4.73
42	E	1492	1422	4.73
43	E	1456	1387	1.22
43	E	1456	1387	1.22
44	E	1374	1309	0.04
44	E	1374	1309	0.04
45	E	1297	1236	2.55
45	E	1297	1236	2.55
46	E	1228	1170	0.69
46	E	1228	1170	0.69
47	E	1217	1159	2.13
47	E	1217	1159	2.13
48	E	1196	1139	3.22
48	E	1196	1139	3.22
49	E	1191	1135	2.85
49	E	1191	1135	2.85
50	E	1110	1058	0.44
50	E	1110	1058	0.44
51	E	1058	1008	7.93
51	E	1058	1008	7.93
52	E	1021	973	1.75
52	E	1021	973	1.75
53	E	992	945	1.88
53	E	992	945	1.88
54	E	923	879	3.14
54	E	923	879	3.14
55	E	881	839	0.57
55	E	881	839	0.57
56	E	849	809	0.10
56	E	849	809	0.10
57	E	775	738	8.41
57	E	775	738	8.41
58	E	727	692	59.55
58	E	727	692	59.55
59	E	632	602	3.47
59	E	632	602	3.47
60	E	614	585	16.31
60	E	614	585	16.31
61	E	492	469	5.56
61	E	492	469	5.56
62	E	396	377	0.20
62	E	396	377	0.20
63	E	297	283	0.52
63	E	297	283	0.52
64	E	232	221	0.45
64	E	232	221	0.45
65	E	59	57	0.15
65	E	59	57	0.15
66	E	25	24	0.03
66	E	25	24	0.03

Unscaled Zero Point Vibrational Energy (zpe) 64503.0 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 61452.0 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/TZVP

A	B	C
0.01323	0.01323	0.00776

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.822
H2	0.000	0.000	1.919
C3	0.000	1.447	0.379
C4	1.254	-0.724	0.379
C5	-1.254	-0.724	0.379
C6	0.684	1.873	-0.760
C7	1.280	-1.529	-0.760
C8	-1.965	-0.344	-0.760
C9	-0.784	2.369	1.079
C10	2.444	-0.505	1.079
C11	-1.660	-1.864	1.079
C12	0.634	3.209	-1.155
C13	2.462	-2.154	-1.155
C14	-3.097	-1.055	-1.155
C15	-0.833	3.703	0.689
C16	3.624	-1.130	0.689
C17	-2.790	-2.573	0.689
C18	-0.163	4.116	-0.462
C19	3.646	-1.917	-0.462
C20	-3.483	-2.199	-0.462
H21	1.307	1.174	-1.305
H22	0.363	-1.719	-1.305
H23	-1.670	0.545	-1.305
H24	-1.322	2.041	1.963
H25	2.429	0.124	1.963
H26	-1.107	-2.165	1.963
H27	1.171	3.528	-2.040
H28	2.469	-2.778	-2.040
H29	-3.641	-0.749	-2.040
H30	-1.443	4.405	1.243
H31	4.537	-0.953	1.243
H32	-3.093	-3.453	1.243
H33	-0.200	5.153	-0.769
H34	4.563	-2.403	-0.769
H35	-4.363	-2.750	-0.769

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		1.0968	1.5136	1.5136	1.5136	2.5458	2.5458	2.5458	2.5086	2.5086	2.5086	3.8222	3.8222	3.8222	3.7979	3.7979	3.7979	4.3143	4.3143	4.3143	2.7584	2.7584	2.7584	2.6862	2.6862	2.6862	4.6908	4.6908	4.6908	4.6548	4.6548	4.6548	5.3967	5.3967	5.3967
H2	1.0968		2.1130	2.1130	2.1130	3.3399	3.3399	3.3399	2.6327	2.6327	2.6327	4.4887	4.4887	4.4887	3.9898	3.9898	3.9898	4.7573	4.7573	4.7573	3.6712	3.6712	3.6712	2.4323	2.4323	2.4323	5.4299	5.4299	5.4299	4.6845	4.6845	4.6845	5.8152	5.8152	5.8152
C3	1.5136	2.1130		2.5070	2.5070	1.3959	3.4350	2.8927	1.3979	3.2055	3.7692	2.4208	4.6246	4.2669	2.4245	4.4574	4.9038	2.8025	5.0316	5.1122	2.1493	3.6045	2.5378	2.1464	3.1870	4.0970	3.3985	5.4593	4.8920	3.4027	5.2047	5.8588	3.8846	6.0798	6.1618
C4	1.5136	2.1130	2.5070		2.5070	2.8927	1.3959	3.4350	3.7692	1.3979	3.2055	4.2669	2.4208	4.6246	4.9038	2.4245	4.4574	5.1122	2.8025	5.0316	2.5378	2.1493	3.6045	4.0970	2.1464	3.1870	4.8920	3.3985	5.4593	5.8588	3.4027	5.2047	6.1618	3.8846	6.0798
C5	1.5136	2.1130	2.5070	2.5070		3.4350	2.8927	1.3959	3.2055	3.7692	1.3979	4.6246	4.2669	2.4208	4.4574	4.9038	2.4245	5.0316	5.1122	2.8025	3.6045	2.5378	2.1493	3.1870	4.0970	2.1464	5.4593	4.8920	3.3985	5.2047	5.8588	3.4027	6.0798	6.1618	3.8846
C6	2.5458	3.3399	1.3959	2.8927	3.4350		3.4545	3.4545	2.4055	3.4840	4.7794	1.3940	4.4200	4.7989	2.7843	4.4451	5.8263	2.4158	4.8191	5.8344	1.0833	3.6472	2.7576	3.3864	3.6766	5.1899	2.1471	5.1438	5.2174	3.8669	5.1809	6.8302	3.3969	5.7732	6.8444
C7	2.5458	3.3399	3.4350	1.3959	2.8927	3.4545		3.4545	4.7794	2.4055	3.4840	4.7989	1.3940	4.4200	5.8263	2.7843	4.4451	5.8344	2.4158	4.8191	2.7576	1.0832	3.6472	5.1899	3.3864	3.6766	5.2174	2.1471	5.1438	6.8302	3.8669	5.1809	6.8444	3.3969	5.7732
C8	2.5458	3.3399	2.8927	3.4350	1.3959	3.4545	3.4545		3.4840	4.7794	2.4055	4.4200	4.7989	1.3940	4.4451	5.8263	2.7843	4.8191	5.8344	2.4158	3.6472	2.7576	1.0833	3.6766	5.1899	3.3864	5.1438	5.2174	2.1471	5.1809	6.8302	3.8669	5.7732	6.8444	3.3969
C9	2.5086	2.6327	1.3979	3.7692	3.2055	2.4055	4.7794	3.4840		4.3221	4.3221	2.7765	5.9990	4.6974	1.3908	5.6410	5.3481	2.4107	6.3534	5.5250	3.3890	4.8692	3.1301	1.0848	4.0177	4.6309	3.8592	6.8415	5.2547	2.1466	6.2746	6.2650	3.3923	7.4012	6.5134
C10	2.5086	2.6327	3.2055	1.3979	3.7692	3.4840	2.4055	4.7794	4.3221		4.3221	4.6974	2.7765	5.9990	5.3481	1.3908	5.6410	5.5250	2.4107	6.3534	3.1301	3.3890	4.8692	4.6309	1.0848	4.0177	5.2547	3.8592	6.8415	6.2650	2.1466	6.2746	6.5134	3.3923	7.4012
C11	2.5086	2.6327	3.7692	3.2055	1.3979	4.7794	3.4840	2.4055	4.3221	4.3221		5.9990	4.6974	2.7765	5.6410	5.3481	1.3908	6.3534	5.5250	2.4107	4.8692	3.1301	3.3890	4.0177	4.6309	1.0848	6.8415	5.2547	3.8592	6.2746	6.2650	2.1466	7.4012	6.5134	3.3923
C12	3.8222	4.4887	2.4208	4.2669	4.6246	1.3940	4.7989	4.4200	2.7765	4.6974	5.9990		5.6665	5.6665	2.4077	5.5826	6.9689	1.3920	5.9856	6.8326	2.1492	4.9378	3.5259	3.8612	4.7389	6.4528	1.0829	6.3248	5.8933	3.3908	6.1890	8.0018	2.1500	6.8617	7.7866
C13	3.8222	4.4887	4.6246	2.4208	4.2669	4.4200	1.3940	4.7989	5.9990	2.7765	4.6974	5.6665		5.6665	6.9689	2.4077	5.5826	6.8326	1.3920	5.9856	3.5259	2.1492	4.9378	6.4528	3.8612	4.7389	5.8933	1.0829	6.3248	8.0018	3.3908	6.1890	7.7866	2.1500	6.8617
C14	3.8222	4.4887	4.2669	4.6246	2.4208	4.7989	4.4200	1.3940	4.6974	5.9990	2.7765	5.6665	5.6665		5.5826	6.9689	2.4077	5.9856	6.8326	1.3920	4.9378	3.5259	2.1492	4.7389	6.4528	3.8612	6.3248	5.8933	1.0829	6.1890	8.0018	3.3908	6.8617	7.7866	2.1500
C15	3.7979	3.9898	2.4245	4.9038	4.4574	2.7843	5.8263	4.4451	1.3908	5.3481	5.6410	2.4077	6.9689	5.5826		6.5742	6.5742	1.3942	7.2779	6.5711	3.8670	5.8993	3.8276	2.1498	5.0071	6.0113	3.3905	7.7691	5.9288	1.0828	7.1288	7.5244	2.1516	8.2782	7.4981
C16	3.7979	3.9898	4.4574	2.4245	4.9038	4.4451	2.7843	5.8263	5.6410	1.3908	5.3481	5.5826	2.4077	6.9689	6.5742		6.5742	6.5711	1.3942	7.2779	3.8276	3.8670	5.8993	6.0113	2.1498	5.0071	5.9288	3.3905	7.7691	7.5244	1.0828	7.1288	7.4981	2.1516	8.2782
C17	3.7979	3.9898	4.9038	4.4574	2.4245	5.8263	4.4451	2.7843	5.3481	5.6410	1.3908	6.9689	5.5826	2.4077	6.5742	6.5742		7.2779	6.5711	1.3942	5.8993	3.8276	3.8670	5.0071	6.0113	2.1498	7.7691	5.9288	3.3905	7.1288	7.5244	1.0828	8.2782	7.4981	2.1516
C18	4.3143	4.7573	2.8025	5.1122	5.0316	2.4158	5.8344	4.8191	2.4107	5.5250	6.3534	1.3920	6.8326	5.9856	1.3942	6.5711	7.2779		7.1343	7.1344	3.3952	5.9185	3.9665	3.3945	5.3412	6.7986	2.1487	7.5463	6.1849	2.1517	7.1193	8.2930	1.0825	8.0576	8.0540
C19	4.3143	4.7573	5.0316	2.8025	5.1122	4.8191	2.4158	5.8344	6.3534	2.4107	5.5250	5.9856	1.3920	6.8326	7.2779	1.3942	6.5711	7.1343		7.1343	3.9665	3.3952	5.9185	6.7986	3.3945	5.3412	6.1849	2.1487	7.5463	8.2930	2.1517	7.1193	8.0540	1.0825	8.0576
C20	4.3143	4.7573	5.1122	5.0316	2.8025	5.8344	4.8191	2.4158	5.5250	6.3534	2.4107	6.8326	5.9856	1.3920	6.5711	7.2779	1.3942	7.1344	7.1343		5.9185	3.9665	3.3952	5.3412	6.7986	3.3945	7.5463	6.1849	2.1487	7.1193	8.2930	2.1517	8.0576	8.0540	1.0825
H21	2.7584	3.6712	2.1493	2.5378	3.6045	1.0833	2.7576	3.6472	3.3890	3.1301	4.8692	2.1492	3.5259	4.9378	3.8670	3.8276	5.8993	3.3952	3.9665	5.9185		3.0425	3.0425	4.2825	3.6108	5.2587	2.4695	4.1844	5.3587	4.9498	4.6313	6.8746	4.2887	4.8665	6.9155
H22	2.7584	3.6712	3.6045	2.1493	2.5378	3.6472	1.0832	2.7576	4.8692	3.3890	3.1301	4.9378	2.1492	3.5259	5.8993	3.8670	3.8276	5.9185	3.3952	3.9665	3.0425		3.0425	5.2587	4.2825	3.6108	5.3587	2.4695	4.1844	6.8746	4.9498	4.6313	6.9155	4.2887	4.8665
H23	2.7584	3.6712	2.5378	3.6045	2.1493	2.7576	3.6472	1.0833	3.1301	4.8692	3.3890	3.5259	4.9378	2.1492	3.8276	5.8993	3.8670	3.9665	5.9185	3.3952	3.0425	3.0425		3.6108	5.2587	4.2825	4.1844	5.3587	2.4695	4.6313	6.8746	4.9498	4.8665	6.9155	4.2887
H24	2.6862	2.4323	2.1464	4.0970	3.1870	3.3864	5.1899	3.6766	1.0848	4.6309	4.0177	3.8612	6.4528	4.7389	2.1498	6.0113	5.0071	3.3945	6.7986	5.3412	4.2825	5.2587	3.6108		4.2123	4.2123	4.9440	7.3225	5.4021	2.4738	6.6184	5.8171	4.2898	7.8641	6.2979
H25	2.6862	2.4323	3.1870	2.1464	4.0970	3.6766	3.3864	5.1899	4.0177	1.0848	4.6309	4.7389	3.8612	6.4528	5.0071	2.1498	6.0113	5.3412	3.3945	6.7986	3.6108	4.2825	5.2587	4.2123		4.2123	5.4021	4.9440	7.3225	5.8171	2.4738	6.6184	6.2979	4.2898	7.8641
H26	2.6862	2.4323	4.0970	3.1870	2.1464	5.1899	3.6766	3.3864	4.6309	4.0177	1.0848	6.4528	4.7389	3.8612	6.0113	5.0071	2.1498	6.7986	5.3412	3.3945	5.2587	3.6108	4.2825	4.2123	4.2123		7.3225	5.4021	4.9440	6.6184	5.8171	2.4738	7.8641	6.2979	4.2898
H27	4.6908	5.4299	3.3985	4.8920	5.4593	2.1471	5.2174	5.1438	3.8592	5.2547	6.8415	1.0829	5.8933	6.3248	3.3905	5.9288	7.7691	2.1487	6.1849	7.5463	2.4695	5.3587	4.1844	4.9440	5.4021	7.3225		6.4380	6.4380	4.2878	6.4944	8.8141	2.4774	6.9491	8.4644
H28	4.6908	5.4299	5.4593	3.3985	4.8920	5.1438	2.1471	5.2174	6.8415	3.8592	5.2547	6.3248	1.0829	5.8933	7.7691	3.3905	5.9288	7.5463	2.1487	6.1849	4.1844	2.4695	5.3587	7.3225	4.9440	5.4021	6.4380		6.4380	8.8141	4.2878	6.4944	8.4644	2.4774	6.9491
H29	4.6908	5.4299	4.8920	5.4593	3.3985	5.2174	5.1438	2.1471	5.2547	6.8415	3.8592	5.8933	6.3248	1.0829	5.9288	7.7691	3.3905	6.1849	7.5463	2.1487	5.3587	4.1844	2.4695	5.4021	7.3225	4.9440	6.4380	6.4380		6.4944	8.8141	4.2878	6.9491	8.4644	2.4774
H30	4.6548	4.6845	3.4027	5.8588	5.2047	3.8669	6.8302	5.1809	2.1466	6.2650	6.2746	3.3908	8.0018	6.1890	1.0828	7.5244	7.1288	2.1517	8.2930	7.1193	4.9498	6.8746	4.6313	2.4738	5.8171	6.6184	4.2878	8.8141	6.4944		8.0292	8.0292	2.4808	9.2993	7.9855
H31	4.6548	4.6845	5.2047	3.4027	5.8588	5.1809	3.8669	6.8302	6.2746	2.1466	6.2650	6.1890	3.3908	8.0018	7.1288	1.0828	7.5244	7.1193	2.1517	8.2930	4.6313	4.9498	6.8746	6.6184	2.4738	5.8171	6.4944	4.2878	8.8141	8.0292		8.0292	7.9855	2.4808	9.2993
H32	4.6548	4.6845	5.8588	5.2047	3.4027	6.8302	5.1809	3.8669	6.2650	6.2746	2.1466	8.0018	6.1890	3.3908	7.5244	7.1288	1.0828	8.2930	7.1193	2.1517	6.8746	4.6313	4.9498	5.8171	6.6184	2.4738	8.8141	6.4944	4.2878	8.0292	8.0292		9.2993	7.9855	2.4808
H33	5.3967	5.8152	3.8846	6.1618	6.0798	3.3969	6.8444	5.7732	3.3923	6.5134	7.4012	2.1500	7.7866	6.8617	2.1516	7.4981	8.2782	1.0825	8.0540	8.0576	4.2887	6.9155	4.8665	4.2898	6.2979	7.8641	2.4774	8.4644	6.9491	2.4808	7.9855	9.2993		8.9321	8.9321
H34	5.3967	5.8152	6.0798	3.8846	6.1618	5.7732	3.3969	6.8444	7.4012	3.3923	6.5134	6.8617	2.1500	7.7866	8.2782	2.1516	7.4981	8.0576	1.0825	8.0540	4.8665	4.2887	6.9155	7.8641	4.2898	6.2979	6.9491	2.4774	8.4644	9.2993	2.4808	7.9855	8.9321		8.9321
H35	5.3967	5.8152	6.1618	6.0798	3.8846	6.8444	5.7732	3.3969	6.5134	7.4012	3.3923	7.7866	6.8617	2.1500	7.4981	8.2782	2.1516	8.0540	8.0576	1.0825	6.9155	4.8665	4.2887	6.2979	7.8641	4.2898	8.4644	6.9491	2.4774	7.9855	9.2993	2.4808	8.9321	8.9321

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.038	C1	C3	C9	118.947
C1	C4	C7	122.038	C1	C4	C10	118.947
C1	C5	C8	122.038	C1	C5	C11	118.947
H2	C1	C3	107.001	H2	C1	C4	107.001
H2	C1	C5	107.001	C3	C1	C4	111.825
C3	C1	C5	111.825	C3	C6	C12	120.381
C3	C6	H21	119.681	C3	C9	C15	120.777
C3	C9	H24	119.127	C4	C1	C5	111.825
C4	C7	C13	120.381	C4	C7	H22	119.681
C4	C10	C16	120.777	C4	C10	H25	119.127
C5	C8	C14	120.381	C5	C8	H23	119.681
C5	C11	C17	120.777	C5	C11	H26	119.127
C6	C3	C9	118.863	C6	C12	C18	120.253
C6	C12	H27	119.664	C7	C4	C10	118.863
C7	C13	C19	120.253	C7	C13	H28	119.664
C8	C5	C11	118.863	C8	C14	C20	120.253
C8	C14	H29	119.664	C9	C15	C18	119.903
C9	C15	H30	119.892	C10	C16	C19	119.903
C10	C16	H31	119.892	C11	C17	C20	119.903
C11	C17	H32	119.892	C12	C5	H21	26.790
C12	C18	C15	119.575	C12	C18	H33	120.142
C13	C7	H22	119.829	C13	C19	C16	119.575
C13	C19	H34	120.142	C14	C8	H23	119.829
C14	C20	C17	119.575	C14	C20	H35	120.142
C15	C9	H24	120.038	C15	C18	H33	120.106
C16	C10	H25	120.038	C16	C19	H34	120.106
C17	C11	H26	120.038	C17	C20	H35	120.106
C18	C12	H27	119.979	C18	C15	H30	120.089
C19	C13	H28	119.979	C19	C16	H31	120.089
C20	C14	H29	119.979	C20	C17	H32	120.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)