CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-728.683222
Energy at 298.15K
HF Energy	-728.683222
Nuclear repulsion energy	1279.199609

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3120	3.12
2	A	3138	3110	14.08
3	A	3129	3100	23.83
4	A	3119	3090	0.00
5	A	3111	3082	3.11
6	A	2967	2940	6.25
7	A	1588	1574	0.04
8	A	1566	1552	3.50
9	A	1496	1482	2.05
10	A	1454	1440	14.30
11	A	1341	1329	3.63
12	A	1311	1299	0.30
13	A	1203	1192	0.54
14	A	1195	1184	0.04
15	A	1167	1157	0.01
16	A	1087	1077	10.47
17	A	1035	1025	0.17
18	A	1008	999	0.13
19	A	987	978	0.03
20	A	963	954	0.00
21	A	914	906	1.08
22	A	842	834	0.00
23	A	813	806	3.23
24	A	739	732	13.72
25	A	710	703	48.28
26	A	663	657	9.76
27	A	632	626	1.02
28	A	465	460	3.62
29	A	410	407	0.07
30	A	266	264	0.11
31	A	210	208	0.68
32	A	77	77	0.32
33	A	41	40	0.00
34	E	3148	3119	23.96
34	E	3148	3119	23.95
35	E	3138	3109	11.43
35	E	3138	3109	11.43
36	E	3129	3100	7.22
36	E	3129	3100	7.22
37	E	3119	3090	0.51
37	E	3119	3090	0.51
38	E	3111	3082	3.79
38	E	3111	3082	3.78
39	E	1583	1568	10.06
39	E	1583	1568	10.06
40	E	1571	1556	0.61
40	E	1571	1556	0.61
41	E	1496	1482	30.30
41	E	1496	1482	30.29
42	E	1460	1446	5.30
42	E	1460	1446	5.30
43	E	1356	1344	0.23
43	E	1356	1344	0.23
44	E	1328	1316	0.97
44	E	1328	1316	0.97
45	E	1243	1232	1.59
45	E	1243	1232	1.59
46	E	1204	1193	2.83
46	E	1204	1193	2.83
47	E	1196	1185	0.09
47	E	1196	1185	0.09
48	E	1185	1174	0.46
48	E	1185	1174	0.46
49	E	1083	1073	0.72
49	E	1083	1073	0.72
50	E	1034	1025	11.28
50	E	1034	1025	11.28
51	E	1011	1002	0.12
51	E	1011	1002	0.12
52	E	986	977	0.06
52	E	986	977	0.06
53	E	961	952	0.04
53	E	961	952	0.04
54	E	913	905	2.27
54	E	913	905	2.27
55	E	856	848	0.68
55	E	856	848	0.68
56	E	838	830	0.00
56	E	838	830	0.00
57	E	759	752	14.30
57	E	759	752	14.30
58	E	708	702	55.60
58	E	708	702	55.59
59	E	637	631	3.54
59	E	637	631	3.54
60	E	616	610	15.58
60	E	616	610	15.58
61	E	495	490	5.94
61	E	495	490	5.94
62	E	406	402	0.25
62	E	406	402	0.25
63	E	293	290	0.76
63	E	293	290	0.76
64	E	224	222	0.77
64	E	224	222	0.77
65	E	57	57	0.18
65	E	57	57	0.18
66	E	24	24	0.06
66	E	24	24	0.06

Unscaled Zero Point Vibrational Energy (zpe) 62558.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 61989.5 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 PBEPBE/3-21G

A	B	C
0.01296	0.01296	0.00756

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.825
H2	0.000	0.000	1.934
C3	0.000	1.467	0.369
C4	1.270	-0.733	0.369
C5	-1.270	-0.733	0.369
C6	0.730	1.901	-0.753
C7	1.281	-1.583	-0.753
C8	-2.011	-0.318	-0.753
C9	-0.783	2.402	1.079
C10	2.471	-0.523	1.079
C11	-1.688	-1.879	1.079
C12	0.675	3.246	-1.160
C13	2.473	-2.208	-1.160
C14	-3.149	-1.038	-1.160
C15	-0.833	3.744	0.678
C16	3.659	-1.151	0.678
C17	-2.826	-2.594	0.678
C18	-0.103	4.171	-0.446
C19	3.664	-1.996	-0.446
C20	-3.560	-2.175	-0.446
H21	1.349	1.180	-1.293
H22	0.348	-1.759	-1.293
H23	-1.697	0.578	-1.293
H24	-1.359	2.067	1.947
H25	2.470	0.143	1.947
H26	-1.111	-2.210	1.947
H27	1.248	3.571	-2.032
H28	2.468	-2.867	-2.032
H29	-3.717	-0.704	-2.032
H30	-1.438	4.459	1.241
H31	4.581	-0.984	1.241
H32	-3.143	-3.475	1.241
H33	-0.138	5.217	-0.759
H34	4.588	-2.489	-0.759
H35	-4.449	-2.728	-0.759

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		1.1092	1.5360	1.5360	1.5360	2.5763	2.5763	2.5763	2.5386	2.5386	2.5386	3.8641	3.8641	3.8641	3.8387	3.8387	3.8387	4.3613	4.3613	4.3613	2.7751	2.7751	2.7751	2.7166	2.7166	2.7166	4.7407	4.7407	4.7407	4.7038	4.7038	4.7038	5.4543	5.4543	5.4543
H2	1.1092		2.1448	2.1448	2.1448	3.3718	3.3718	3.3718	2.6668	2.6668	2.6668	4.5349	4.5349	4.5349	4.0364	4.0364	4.0364	4.8032	4.8032	4.8032	3.6920	3.6920	3.6920	2.4739	2.4739	2.4739	5.4812	5.4812	5.4812	4.7363	4.7363	4.7363	5.8731	5.8731	5.8731
C3	1.5360	2.1448		2.5407	2.5407	1.4078	3.4931	2.9142	1.4105	3.2510	3.8140	2.4412	4.6860	4.3044	2.4445	4.5096	4.9568	2.8260	5.1067	5.1577	2.1604	3.6456	2.5365	2.1672	3.2160	4.1529	3.4284	5.5353	4.9291	3.4326	5.2680	5.9212	3.9190	6.1618	6.2185
C4	1.5360	2.1448	2.5407		2.5407	2.9142	1.4078	3.4931	3.8140	1.4105	3.2510	4.3044	2.4412	4.6860	4.9568	2.4445	4.5096	5.1577	2.8260	5.1067	2.5365	2.1604	3.6456	4.1529	2.1672	3.2160	4.9291	3.4284	5.5353	5.9212	3.4326	5.2680	6.2185	3.9190	6.1618
C5	1.5360	2.1448	2.5407	2.5407		3.4931	2.9142	1.4078	3.2510	3.8140	1.4105	4.6860	4.3044	2.4412	4.5096	4.9568	2.4445	5.1067	5.1577	2.8260	3.6456	2.5365	2.1604	3.2160	4.1529	2.1672	5.5353	4.9291	3.4284	5.2680	5.9212	3.4326	6.1618	6.2185	3.9190
C6	2.5763	3.3718	1.4078	2.9142	3.4931		3.5269	3.5269	2.4281	3.5018	4.8467	1.4061	4.4816	4.8832	2.8088	4.4656	5.9072	2.4373	4.8874	5.9255	1.0928	3.7191	2.8162	3.4183	3.6622	5.2523	2.1665	5.2332	5.3099	3.9020	5.2087	6.9194	3.4283	5.8440	6.9466
C7	2.5763	3.3718	3.4931	1.4078	2.9142	3.5269		3.5269	4.8467	2.4281	3.5018	4.8832	1.4061	4.4816	5.9072	2.8088	4.4656	5.9255	2.4373	4.8874	2.8162	1.0928	3.7191	5.2523	3.4183	3.6622	5.3099	2.1665	5.2332	6.9194	3.9020	5.2087	6.9466	3.4283	5.8440
C8	2.5763	3.3718	2.9142	3.4931	1.4078	3.5269	3.5269		3.5018	4.8467	2.4281	4.4816	4.8832	1.4061	4.4656	5.9072	2.8088	4.8874	5.9255	2.4373	3.7191	2.8162	1.0928	3.6622	5.2523	3.4183	5.2332	5.3099	2.1665	5.2087	6.9194	3.9020	5.8440	6.9466	3.4283
C9	2.5386	2.6668	1.4105	3.8140	3.2510	2.4281	4.8467	3.5018		4.3749	4.3749	2.8019	6.0711	4.7371	1.4023	5.7018	5.4117	2.4324	6.4368	5.5661	3.4151	4.9206	3.1283	1.0945	4.0540	4.7045	3.8952	6.9283	5.2852	2.1657	6.3448	6.3349	3.4237	7.4923	6.5678
C10	2.5386	2.6668	3.2510	1.4105	3.8140	3.5018	2.4281	4.8467	4.3749		4.3749	4.7371	2.8019	6.0711	5.4117	1.4023	5.7018	5.5661	2.4324	6.4368	3.1283	3.4151	4.9206	4.7045	1.0945	4.0540	5.2852	3.8952	6.9283	6.3349	2.1657	6.3448	6.5678	3.4237	7.4923
C11	2.5386	2.6668	3.8140	3.2510	1.4105	4.8467	3.5018	2.4281	4.3749	4.3749		6.0711	4.7371	2.8019	5.7018	5.4117	1.4023	6.4368	5.5661	2.4324	4.9206	3.1283	3.4151	4.0540	4.7045	1.0945	6.9283	5.2852	3.8952	6.3448	6.3349	2.1657	7.4923	6.5678	3.4237
C12	3.8641	4.5349	2.4412	4.3044	4.6860	1.4061	4.8832	4.4816	2.8019	4.7371	6.0711		5.7422	5.7422	2.4291	5.6224	7.0523	1.4040	6.0759	6.9160	2.1766	5.0171	3.5722	3.8964	4.7439	6.5281	1.0933	6.4293	5.9710	3.4215	6.2379	8.0941	2.1703	6.9537	7.8812
C13	3.8641	4.5349	4.6860	2.4412	4.3044	4.4816	1.4061	4.8832	6.0711	2.8019	4.7371	5.7422		5.7422	7.0523	2.4291	5.6224	6.9160	1.4040	6.0759	3.5722	2.1766	5.0171	6.5281	3.8964	4.7439	5.9710	1.0933	6.4293	8.0941	3.4215	6.2379	7.8812	2.1703	6.9537
C14	3.8641	4.5349	4.3044	4.6860	2.4412	4.8832	4.4816	1.4061	4.7371	6.0711	2.8019	5.7422	5.7422		5.6224	7.0523	2.4291	6.0759	6.9160	1.4040	5.0171	3.5722	2.1766	4.7439	6.5281	3.8964	6.4293	5.9710	1.0933	6.2379	8.0941	3.4215	6.9537	7.8812	2.1703
C15	3.8387	4.0364	2.4445	4.9568	4.5096	2.8088	5.9072	4.4656	1.4023	5.4117	5.7018	2.4291	7.0523	5.6224		6.6439	6.6439	1.4061	7.3779	6.6133	3.9014	5.9635	3.8282	2.1681	5.0488	6.0949	3.4216	7.8706	5.9541	1.0932	7.2100	7.6009	2.1717	8.3845	7.5524
C16	3.8387	4.0364	4.5096	2.4445	4.9568	4.4656	2.8088	5.9072	5.7018	1.4023	5.4117	5.6224	2.4291	7.0523	6.6439		6.6439	6.6133	1.4061	7.3779	3.8282	3.9014	5.9635	6.0949	2.1681	5.0488	5.9541	3.4216	7.8706	7.6009	1.0932	7.2100	7.5524	2.1717	8.3845
C17	3.8387	4.0364	4.9568	4.5096	2.4445	5.9072	4.4656	2.8088	5.4117	5.7018	1.4023	7.0523	5.6224	2.4291	6.6439	6.6439		7.3779	6.6133	1.4061	5.9635	3.8282	3.9014	5.0488	6.0949	2.1681	7.8706	5.9541	3.4216	7.2100	7.6009	1.0932	8.3845	7.5524	2.1717
C18	4.3613	4.8032	2.8260	5.1577	5.1067	2.4373	5.9255	4.8874	2.4324	5.5661	6.4368	1.4040	6.9160	6.0759	1.4061	6.6133	7.3779		7.2261	7.2261	3.4306	6.0067	4.0204	3.4247	5.3452	6.8893	2.1688	7.6585	6.2722	2.1710	7.1664	8.3992	1.0930	8.1518	8.1600
C19	4.3613	4.8032	5.1067	2.8260	5.1577	4.8874	2.4373	5.9255	6.4368	2.4324	5.5661	6.0759	1.4040	6.9160	7.3779	1.4061	6.6133	7.2261		7.2261	4.0204	3.4306	6.0067	6.8893	3.4247	5.3452	6.2722	2.1688	7.6585	8.3992	2.1710	7.1664	8.1600	1.0930	8.1518
C20	4.3613	4.8032	5.1577	5.1067	2.8260	5.9255	4.8874	2.4373	5.5661	6.4368	2.4324	6.9160	6.0759	1.4040	6.6133	7.3779	1.4061	7.2261	7.2261		6.0067	4.0204	3.4306	5.3452	6.8893	3.4247	7.6585	6.2722	2.1688	7.1664	8.3992	2.1710	8.1518	8.1600	1.0930
H21	2.7751	3.6920	2.1604	2.5365	3.6456	1.0928	2.8162	3.7191	3.4151	3.1283	4.9206	2.1766	3.5722	5.0171	3.9014	3.8282	5.9635	3.4306	4.0204	6.0067		3.1053	3.1053	4.3154	3.5824	5.2966	2.5041	4.2634	5.4556	4.9945	4.6424	6.9482	4.3354	4.9230	7.0136
H22	2.7751	3.6920	3.6456	2.1604	2.5365	3.7191	1.0928	2.8162	4.9206	3.4151	3.1283	5.0171	2.1766	3.5722	5.9635	3.9014	3.8282	6.0067	3.4306	4.0204	3.1053		3.1053	5.2966	4.3154	3.5824	5.4556	2.5041	4.2634	6.9482	4.9945	4.6424	7.0136	4.3354	4.9230
H23	2.7751	3.6920	2.5365	3.6456	2.1604	2.8162	3.7191	1.0928	3.1283	4.9206	3.4151	3.5722	5.0171	2.1766	3.8282	5.9635	3.9014	4.0204	6.0067	3.4306	3.1053	3.1053		3.5824	5.2966	4.3154	4.2634	5.4556	2.5041	4.6424	6.9482	4.9945	4.9230	7.0136	4.3354
H24	2.7166	2.4739	2.1672	4.1529	3.2160	3.4183	5.2523	3.6622	1.0945	4.7045	4.0540	3.8964	6.5281	4.7439	2.1681	6.0949	5.0488	3.4247	6.8893	5.3452	4.3154	5.2966	3.5824		4.2849	4.2849	4.9897	7.4047	5.3928	2.4950	6.7147	5.8653	4.3285	7.9651	6.3147
H25	2.7166	2.4739	3.2160	2.1672	4.1529	3.6622	3.4183	5.2523	4.0540	1.0945	4.7045	4.7439	3.8964	6.5281	5.0488	2.1681	6.0949	5.3452	3.4247	6.8893	3.5824	4.3154	5.2966	4.2849		4.2849	5.3928	4.9897	7.4047	5.8653	2.4950	6.7147	6.3147	4.3285	7.9651
H26	2.7166	2.4739	4.1529	3.2160	2.1672	5.2523	3.6622	3.4183	4.7045	4.0540	1.0945	6.5281	4.7439	3.8964	6.0949	5.0488	2.1681	6.8893	5.3452	3.4247	5.2966	3.5824	4.3154	4.2849	4.2849		7.4047	5.3928	4.9897	6.7147	5.8653	2.4950	7.9651	6.3147	4.3285
H27	4.7407	5.4812	3.4284	4.9291	5.5353	2.1665	5.3099	5.2332	3.8952	5.2852	6.9283	1.0933	5.9710	6.4293	3.4216	5.9541	7.8706	2.1688	6.2722	7.6585	2.5041	5.4556	4.2634	4.9897	5.3928	7.4047		6.5519	6.5519	4.3274	6.5245	8.9244	2.5012	7.0352	8.5887
H28	4.7407	5.4812	5.5353	3.4284	4.9291	5.2332	2.1665	5.3099	6.9283	3.8952	5.2852	6.4293	1.0933	5.9710	7.8706	3.4216	5.9541	7.6585	2.1688	6.2722	4.2634	2.5041	5.4556	7.4047	4.9897	5.3928	6.5519		6.5519	8.9244	4.3274	6.5245	8.5887	2.5012	7.0352
H29	4.7407	5.4812	4.9291	5.5353	3.4284	5.3099	5.2332	2.1665	5.2852	6.9283	3.8952	5.9710	6.4293	1.0933	5.9541	7.8706	3.4216	6.2722	7.6585	2.1688	5.4556	4.2634	2.5041	5.3928	7.4047	4.9897	6.5519	6.5519		6.5245	8.9244	4.3274	7.0352	8.5887	2.5013
H30	4.7038	4.7363	3.4326	5.9212	5.2680	3.9020	6.9194	5.2087	2.1657	6.3349	6.3448	3.4215	8.0941	6.2379	1.0932	7.6009	7.2100	2.1710	8.3992	7.1664	4.9945	6.9482	4.6424	2.4950	5.8653	6.7147	4.3274	8.9244	6.5245		8.1153	8.1153	2.5033	9.4122	8.0453
H31	4.7038	4.7363	5.2680	3.4326	5.9212	5.2087	3.9020	6.9194	6.3448	2.1657	6.3349	6.2379	3.4215	8.0941	7.2100	1.0932	7.6009	7.1664	2.1710	8.3992	4.6424	4.9945	6.9482	6.7147	2.4950	5.8653	6.5245	4.3274	8.9244	8.1153		8.1153	8.0453	2.5033	9.4122
H32	4.7038	4.7363	5.9212	5.2680	3.4326	6.9194	5.2087	3.9020	6.3349	6.3448	2.1657	8.0941	6.2379	3.4215	7.6009	7.2100	1.0932	8.3992	7.1664	2.1710	6.9482	4.6424	4.9945	5.8653	6.7147	2.4950	8.9244	6.5245	4.3274	8.1153	8.1153		9.4122	8.0453	2.5033
H33	5.4543	5.8731	3.9190	6.2185	6.1618	3.4283	6.9466	5.8440	3.4237	6.5678	7.4923	2.1703	7.8812	6.9537	2.1717	7.5524	8.3845	1.0930	8.1600	8.1518	4.3354	7.0136	4.9230	4.3285	6.3147	7.9651	2.5012	8.5887	7.0352	2.5033	8.0453	9.4122		9.0400	9.0400
H34	5.4543	5.8731	6.1618	3.9190	6.2185	5.8440	3.4283	6.9466	7.4923	3.4237	6.5678	6.9537	2.1703	7.8812	8.3845	2.1717	7.5524	8.1518	1.0930	8.1600	4.9230	4.3354	7.0136	7.9651	4.3285	6.3147	7.0352	2.5012	8.5887	9.4122	2.5033	8.0453	9.0400		9.0400
H35	5.4543	5.8731	6.2185	6.1618	3.9190	6.9466	5.8440	3.4283	6.5678	7.4923	3.4237	7.8812	6.9537	2.1703	7.5524	8.3845	2.1717	8.1600	8.1518	1.0930	7.0136	4.9230	4.3354	6.3147	7.9651	4.3285	8.5887	7.0352	2.5013	8.0453	9.4122	2.5033	9.0400	9.0400

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.072	C1	C3	C9	118.923
C1	C4	C7	122.072	C1	C4	C10	118.923
C1	C5	C8	122.073	C1	C5	C11	118.923
H2	C1	C3	107.255	H2	C1	C4	107.255
H2	C1	C5	107.255	C3	C1	C4	111.594
C3	C1	C5	111.594	C3	C6	C12	120.356
C3	C6	H21	118.993	C3	C9	C15	120.703
C3	C9	H24	119.269	C4	C1	C5	111.594
C4	C7	C13	120.356	C4	C7	H22	118.993
C4	C10	C16	120.703	C4	C10	H25	119.269
C5	C8	C14	120.356	C5	C8	H23	118.993
C5	C11	C17	120.703	C5	C11	H26	119.269
C6	C3	C9	118.985	C6	C12	C18	120.305
C6	C12	H27	119.655	C7	C4	C10	118.985
C7	C13	C19	120.305	C7	C13	H28	119.655
C8	C5	C11	118.985	C8	C14	C20	120.305
C8	C14	H29	119.655	C9	C15	C18	120.021
C9	C15	H30	119.900	C10	C16	C19	120.021
C10	C16	H31	119.900	C11	C17	C20	120.021
C11	C17	H32	119.900	C12	C5	H21	26.745
C12	C18	C15	119.630	C12	C18	H33	120.206
C13	C7	H22	120.646	C13	C19	C16	119.630
C13	C19	H34	120.206	C14	C8	H23	120.646
C14	C20	C17	119.630	C14	C20	H35	120.206
C15	C9	H24	120.028	C15	C18	H33	120.163
C16	C10	H25	120.028	C16	C19	H34	120.163
C17	C11	H26	120.028	C17	C20	H35	120.163
C18	C12	H27	120.039	C18	C15	H30	120.079
C19	C13	H28	120.039	C19	C16	H31	120.079
C20	C14	H29	120.039	C20	C17	H32	120.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	H	0.228
3	C	0.058
4	C	0.058
5	C	0.058
6	C	-0.207
7	C	-0.207
8	C	-0.207
9	C	-0.183
10	C	-0.183
11	C	-0.183
12	C	-0.199
13	C	-0.199
14	C	-0.199
15	C	-0.199
16	C	-0.199
17	C	-0.199
18	C	-0.198
19	C	-0.198
20	C	-0.198
21	H	0.218
22	H	0.218
23	H	0.218
24	H	0.196
25	H	0.196
26	H	0.196
27	H	0.198
28	H	0.198
29	H	0.198
30	H	0.197
31	H	0.197
32	H	0.197
33	H	0.196
34	H	0.196
35	H	0.196

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.022	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-105.207	0.000	0.000
y	0.000	-105.207	0.000
z	0.000	0.000	-105.039

Traceless
	x	y	z
x	-0.084	0.000	0.000
y	0.000	-0.084	0.000
z	0.000	0.000	0.168

Polar
3z²-r²	0.336
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	28.851	0.000	0.000
y	0.000	28.851	0.000
z	0.000	0.000	21.342

<r²> (average value of r²) Å²

<r²>	1401.032
(<r²>)^1/2	37.430

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBEPBE/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
	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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)