CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-733.222029
Energy at 298.15K
HF Energy	-733.222029
Nuclear repulsion energy	1279.907766

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3102	13.35
2	A	3149	3095	10.62
3	A	3138	3084	57.60
4	A	3128	3074	0.06
5	A	3118	3065	8.05
6	A	2972	2921	12.80
7	A	1615	1588	0.00
8	A	1589	1562	2.00
9	A	1496	1471	0.71
10	A	1448	1423	6.77
11	A	1349	1326	0.13
12	A	1314	1292	2.03
13	A	1184	1164	0.61
14	A	1167	1147	0.05
15	A	1162	1142	0.04
16	A	1086	1067	12.70
17	A	1031	1013	0.18
18	A	997	980	0.11
19	A	964	948	0.00
20	A	948	932	0.07
21	A	903	888	0.79
22	A	832	818	0.03
23	A	813	799	2.13
24	A	725	712	24.35
25	A	693	681	39.25
26	A	656	645	4.96
27	A	619	608	1.04
28	A	462	454	3.66
29	A	403	397	0.02
30	A	268	264	0.13
31	A	208	205	0.38
32	A	77	76	0.25
33	A	38	38	0.00
34	E	3155	3101	23.58
34	E	3155	3101	23.56
35	E	3148	3094	43.76
35	E	3148	3094	43.75
36	E	3138	3084	14.72
36	E	3138	3084	14.71
37	E	3127	3074	0.42
37	E	3127	3074	0.42
38	E	3118	3064	7.37
38	E	3118	3064	7.37
39	E	1609	1581	15.18
39	E	1609	1581	15.19
40	E	1594	1566	0.83
40	E	1594	1566	0.83
41	E	1496	1470	17.77
41	E	1496	1470	17.78
42	E	1455	1430	3.21
42	E	1455	1430	3.22
43	E	1359	1335	1.83
43	E	1359	1335	1.82
44	E	1334	1311	0.13
44	E	1334	1311	0.13
45	E	1253	1232	3.02
45	E	1253	1232	3.01
46	E	1188	1168	2.05
46	E	1188	1168	2.06
47	E	1181	1160	0.54
47	E	1181	1160	0.54
48	E	1163	1143	0.06
48	E	1163	1143	0.06
49	E	1082	1063	0.65
49	E	1082	1063	0.65
50	E	1033	1015	10.16
50	E	1033	1015	10.16
51	E	997	980	1.00
51	E	997	980	1.01
52	E	963	947	0.02
52	E	963	947	0.02
53	E	947	931	0.08
53	E	947	931	0.08
54	E	902	886	1.72
54	E	902	886	1.72
55	E	858	843	1.08
55	E	858	843	1.07
56	E	829	815	0.09
56	E	829	815	0.09
57	E	744	731	22.79
57	E	744	731	22.80
58	E	692	680	44.06
58	E	692	680	44.06
59	E	623	612	2.47
59	E	623	612	2.46
60	E	604	593	13.99
60	E	604	593	14.00
61	E	490	482	4.69
61	E	490	482	4.68
62	E	399	392	0.24
62	E	399	392	0.24
63	E	293	288	0.69
63	E	293	288	0.69
64	E	227	223	0.57
64	E	227	223	0.57
65	E	57	56	0.14
65	E	57	56	0.14
66	E	10i	10i	0.04
66	E	10i	10i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 62402.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 61328.7 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 B97D3/6-31+G**

A	B	C
0.01294	0.01294	0.00755

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
H2	0.000	0.000	1.890
C3	0.000	1.468	0.358
C4	1.271	-0.734	0.358
C5	-1.271	-0.734	0.358
C6	0.716	1.923	-0.762
C7	1.307	-1.581	-0.762
C8	-2.023	-0.342	-0.762
C9	-0.783	2.388	1.079
C10	2.460	-0.516	1.079
C11	-1.677	-1.872	1.079
C12	0.646	3.268	-1.156
C13	2.507	-2.194	-1.156
C14	-3.153	-1.075	-1.156
C15	-0.852	3.732	0.692
C16	3.658	-1.128	0.692
C17	-2.806	-2.604	0.692
C18	-0.137	4.177	-0.431
C19	3.686	-1.970	-0.431
C20	-3.549	-2.208	-0.431
H21	1.333	1.224	-1.325
H22	0.393	-1.766	-1.325
H23	-1.726	0.542	-1.325
H24	-1.349	2.042	1.945
H25	2.443	0.148	1.945
H26	-1.094	-2.189	1.945
H27	1.208	3.604	-2.027
H28	2.517	-2.849	-2.027
H29	-3.726	-0.756	-2.027
H30	-1.462	4.431	1.265
H31	4.568	-0.949	1.265
H32	-3.106	-3.482	1.265
H33	-0.188	5.223	-0.735
H34	4.617	-2.449	-0.735
H35	-4.429	-2.774	-0.735

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		1.1020	1.5293	1.5293	1.5293	2.5712	2.5712	2.5712	2.5300	2.5300	2.5300	3.8569	3.8569	3.8569	3.8294	3.8294	3.8294	4.3538	4.3538	4.3538	2.7815	2.7815	2.7815	2.7073	2.7073	2.7073	4.7303	4.7303	4.7303	4.6903	4.6903	4.6903	5.4437	5.4437	5.4437
H2	1.1020		2.1216	2.1216	2.1216	3.3528	3.3528	3.3528	2.6407	2.6407	2.6407	4.5136	4.5136	4.5136	4.0112	4.0112	4.0112	4.7808	4.7809	4.7809	3.6888	3.6888	3.6888	2.4480	2.4480	2.4480	5.4584	5.4584	5.4584	4.7075	4.7075	4.7075	5.8485	5.8485	5.8485
C3	1.5293	2.1216		2.5420	2.5420	1.4047	3.5011	2.9359	1.4073	3.2412	3.8059	2.4392	4.6884	4.3240	2.4425	4.4978	4.9562	2.8256	5.1017	5.1697	2.1602	3.6665	2.5820	2.1611	3.1985	4.1340	3.4225	5.5367	4.9509	3.4267	5.2473	5.9133	3.9157	6.1524	6.2295
C4	1.5293	2.1216	2.5420		2.5420	2.9359	1.4047	3.5011	3.8059	1.4073	3.2412	4.3240	2.4392	4.6884	4.9562	2.4425	4.4978	5.1697	2.8256	5.1017	2.5820	2.1602	3.6665	4.1340	2.1611	3.1985	4.9509	3.4225	5.5367	5.9133	3.4267	5.2473	6.2295	3.9157	6.1524
C5	1.5293	2.1216	2.5420	2.5420		3.5011	2.9359	1.4047	3.2412	3.8059	1.4073	4.6884	4.3240	2.4392	4.4978	4.9562	2.4425	5.1017	5.1697	2.8256	3.6665	2.5820	2.1602	3.1985	4.1340	2.1611	5.5367	4.9509	3.4225	5.2473	5.9133	3.4267	6.1524	6.2295	3.9157
C6	2.5712	3.3528	1.4047	2.9359	3.5011		3.5534	3.5534	2.4189	3.5184	4.8490	1.4036	4.5066	4.9100	2.8011	4.4809	5.9167	2.4332	4.9078	5.9461	1.0891	3.7455	2.8609	3.4069	3.6694	5.2452	2.1613	5.2549	5.3385	3.8914	5.2155	6.9227	3.4219	5.8596	6.9665
C7	2.5712	3.3528	3.5011	1.4047	2.9359	3.5534		3.5534	4.8490	2.4189	3.5184	4.9100	1.4036	4.5066	5.9167	2.8011	4.4809	5.9461	2.4332	4.9078	2.8609	1.0891	3.7455	5.2452	3.4069	3.6694	5.3385	2.1613	5.2549	6.9227	3.8914	5.2155	6.9665	3.4219	5.8596
C8	2.5712	3.3528	2.9359	3.5011	1.4047	3.5534	3.5534		3.5184	4.8490	2.4189	4.5066	4.9100	1.4036	4.4809	5.9167	2.8011	4.9078	5.9461	2.4332	3.7455	2.8609	1.0891	3.6694	5.2452	3.4069	5.2549	5.3385	2.1613	5.2155	6.9227	3.8914	5.8596	6.9665	3.4219
C9	2.5300	2.6407	1.4073	3.8059	3.2412	2.4189	4.8490	3.5184		4.3530	4.3530	2.7945	6.0672	4.7544	1.4003	5.6776	5.4006	2.4288	6.4223	5.5726	3.4073	4.9417	3.1741	1.0914	4.0220	4.6692	3.8849	6.9256	5.3097	2.1608	6.3093	6.3157	3.4177	7.4731	6.5755
C10	2.5300	2.6407	3.2412	1.4073	3.8059	3.5184	2.4189	4.8490	4.3530		4.3530	4.7544	2.7945	6.0672	5.4006	1.4003	5.6776	5.5726	2.4288	6.4223	3.1741	3.4073	4.9417	4.6692	1.0914	4.0220	5.3097	3.8849	6.9256	6.3157	2.1608	6.3093	6.5755	3.4177	7.4731
C11	2.5300	2.6407	3.8059	3.2412	1.4073	4.8490	3.5184	2.4189	4.3530	4.3530		6.0672	4.7544	2.7945	5.6776	5.4006	1.4003	6.4223	5.5726	2.4288	4.9417	3.1741	3.4073	4.0220	4.6692	1.0914	6.9256	5.3097	3.8849	6.3093	6.3157	2.1608	7.4731	6.5755	3.4177
C12	3.8569	4.5136	2.4392	4.3240	4.6884	1.4036	4.9100	4.5066	2.7945	4.7544	6.0672		5.7703	5.7703	2.4235	5.6402	7.0579	1.4017	6.0996	6.9360	2.1634	5.0436	3.6175	3.8859	4.7522	6.5136	1.0904	6.4559	6.0053	3.4141	6.2476	8.0932	2.1665	6.9738	7.9024
C13	3.8569	4.5136	4.6884	2.4392	4.3240	4.5066	1.4036	4.9100	6.0672	2.7945	4.7544	5.7703		5.7703	7.0579	2.4235	5.6402	6.9360	1.4017	6.0996	3.6175	2.1634	5.0436	6.5136	3.8859	4.7522	6.0053	1.0904	6.4559	8.0932	3.4141	6.2476	7.9024	2.1665	6.9738
C14	3.8569	4.5136	4.3240	4.6884	2.4392	4.9100	4.5066	1.4036	4.7544	6.0672	2.7945	5.7703	5.7703		5.6402	7.0579	2.4235	6.0996	6.9360	1.4017	5.0436	3.6175	2.1634	4.7522	6.5136	3.8859	6.4559	6.0053	1.0904	6.2476	8.0932	3.4141	6.9738	7.9024	2.1665
C15	3.8294	4.0112	2.4425	4.9562	4.4978	2.8011	5.9167	4.4809	1.4003	5.4006	5.6776	2.4235	7.0579	5.6402		6.6305	6.6305	1.4039	7.3738	6.6191	3.8901	5.9874	3.8734	2.1620	5.0279	6.0574	3.4141	7.8775	5.9823	1.0903	7.1853	7.5793	2.1680	8.3760	7.5605
C16	3.8294	4.0112	4.4978	2.4425	4.9562	4.4809	2.8011	5.9167	5.6776	1.4003	5.4006	5.6402	2.4235	7.0579	6.6305		6.6305	6.6191	1.4039	7.3738	3.8734	3.8901	5.9874	6.0574	2.1620	5.0279	5.9823	3.4141	7.8775	7.5793	1.0903	7.1853	7.5605	2.1680	8.3760
C17	3.8294	4.0112	4.9562	4.4978	2.4425	5.9167	4.4809	2.8011	5.4006	5.6776	1.4003	7.0579	5.6402	2.4235	6.6305	6.6305		7.3738	6.6191	1.4039	5.9874	3.8734	3.8901	5.0279	6.0574	2.1620	7.8775	5.9823	3.4141	7.1853	7.5793	1.0903	8.3760	7.5605	2.1680
C18	4.3538	4.7808	2.8256	5.1697	5.1017	2.4332	5.9461	4.9078	2.4288	5.5726	6.4223	1.4017	6.9360	6.0996	1.4039	6.6191	7.3738		7.2394	7.2394	3.4181	6.0338	4.0665	3.4171	5.3428	6.8628	2.1647	7.6786	6.3055	2.1673	7.1626	8.3877	1.0900	8.1612	8.1755
C19	4.3538	4.7809	5.1017	2.8256	5.1697	4.9078	2.4332	5.9461	6.4223	2.4288	5.5726	6.0996	1.4017	6.9360	7.3738	1.4039	6.6191	7.2394		7.2394	4.0665	3.4181	6.0338	6.8628	3.4171	5.3428	6.3055	2.1647	7.6786	8.3877	2.1673	7.1626	8.1755	1.0900	8.1612
C20	4.3538	4.7809	5.1697	5.1017	2.8256	5.9461	4.9078	2.4332	5.5726	6.4223	2.4288	6.9360	6.0996	1.4017	6.6191	7.3738	1.4039	7.2394	7.2394		6.0338	4.0665	3.4181	5.3428	6.8628	3.4171	7.6786	6.3055	2.1647	7.1626	8.3877	2.1673	8.1612	8.1755	1.0900
H21	2.7815	3.6888	2.1602	2.5820	3.6665	1.0891	2.8609	3.7455	3.4073	3.1741	4.9417	2.1634	3.6175	5.0436	3.8901	3.8734	5.9874	3.4181	4.0665	6.0338		3.1341	3.1341	4.3076	3.6171	5.3133	2.4852	4.2991	5.4774	4.9804	4.6795	6.9681	4.3191	4.9622	7.0382
H22	2.7815	3.6888	3.6665	2.1602	2.5820	3.7455	1.0891	2.8609	4.9417	3.4073	3.1741	5.0436	2.1634	3.6175	5.9874	3.8901	3.8734	6.0338	3.4181	4.0665	3.1341		3.1341	5.3133	4.3076	3.6171	5.4774	2.4852	4.2991	6.9681	4.9804	4.6795	7.0382	4.3191	4.9622
H23	2.7815	3.6888	2.5820	3.6665	2.1602	2.8609	3.7455	1.0891	3.1741	4.9417	3.4073	3.6175	5.0436	2.1634	3.8734	5.9874	3.8901	4.0665	6.0338	3.4181	3.1341	3.1341		3.6171	5.3133	4.3076	4.2991	5.4774	2.4852	4.6795	6.9681	4.9804	4.9622	7.0382	4.3191
H24	2.7073	2.4480	2.1611	4.1340	3.1985	3.4069	5.2452	3.6694	1.0914	4.6692	4.0220	3.8859	6.5136	4.7522	2.1620	6.0574	5.0279	3.4171	6.8628	5.3428	4.3076	5.3133	3.6171		4.2390	4.2390	4.9762	7.3924	5.4087	2.4865	6.6653	5.8360	4.3188	7.9340	6.3139
H25	2.7073	2.4480	3.1985	2.1611	4.1340	3.6694	3.4069	5.2452	4.0220	1.0914	4.6692	4.7522	3.8859	6.5136	5.0279	2.1620	6.0574	5.3428	3.4171	6.8628	3.6171	4.3076	5.3133	4.2390		4.2390	5.4087	4.9762	7.3924	5.8360	2.4865	6.6653	6.3139	4.3188	7.9340
H26	2.7073	2.4480	4.1340	3.1985	2.1611	5.2452	3.6694	3.4069	4.6692	4.0220	1.0914	6.5136	4.7522	3.8859	6.0574	5.0279	2.1620	6.8628	5.3428	3.4171	5.3133	3.6171	4.3076	4.2390	4.2390		7.3924	5.4087	4.9762	6.6653	5.8360	2.4865	7.9340	6.3139	4.3188
H27	4.7303	5.4584	3.4225	4.9509	5.5367	2.1613	5.3385	5.2549	3.8849	5.3097	6.9256	1.0904	6.0053	6.4559	3.4141	5.9823	7.8775	2.1647	6.3055	7.6786	2.4852	5.4774	4.2991	4.9762	5.4087	7.3924		6.5846	6.5846	4.3190	6.5470	8.9257	2.4979	7.0663	8.6106
H28	4.7303	5.4584	5.5367	3.4225	4.9509	5.2549	2.1613	5.3385	6.9256	3.8849	5.3097	6.4559	1.0904	6.0053	7.8775	3.4141	5.9823	7.6786	2.1647	6.3055	4.2991	2.4852	5.4774	7.3924	4.9762	5.4087	6.5846		6.5846	8.9257	4.3190	6.5470	8.6106	2.4979	7.0663
H29	4.7303	5.4584	4.9509	5.5367	3.4225	5.3385	5.2549	2.1613	5.3097	6.9256	3.8849	6.0053	6.4559	1.0904	5.9823	7.8775	3.4141	6.3055	7.6786	2.1647	5.4774	4.2991	2.4852	5.4087	7.3924	4.9762	6.5846	6.5846		6.5470	8.9257	4.3190	7.0663	8.6106	2.4979
H30	4.6903	4.7075	3.4267	5.9133	5.2473	3.8914	6.9227	5.2155	2.1608	6.3157	6.3093	3.4141	8.0932	6.2476	1.0903	7.5793	7.1853	2.1673	8.3877	7.1626	4.9804	6.9681	4.6795	2.4865	5.8360	6.6653	4.3190	8.9257	6.5470		8.0816	8.0816	2.5003	9.3963	8.0448
H31	4.6903	4.7075	5.2473	3.4267	5.9133	5.2155	3.8914	6.9227	6.3093	2.1608	6.3157	6.2476	3.4141	8.0932	7.1853	1.0903	7.5793	7.1626	2.1673	8.3877	4.6795	4.9804	6.9681	6.6653	2.4865	5.8360	6.5470	4.3190	8.9257	8.0816		8.0816	8.0448	2.5003	9.3963
H32	4.6903	4.7075	5.9133	5.2473	3.4267	6.9227	5.2155	3.8914	6.3157	6.3093	2.1608	8.0932	6.2476	3.4141	7.5793	7.1853	1.0903	8.3877	7.1626	2.1673	6.9681	4.6795	4.9804	5.8360	6.6653	2.4865	8.9257	6.5470	4.3190	8.0816	8.0816		9.3963	8.0448	2.5003
H33	5.4437	5.8485	3.9157	6.2295	6.1524	3.4219	6.9665	5.8596	3.4177	6.5755	7.4731	2.1665	7.9024	6.9738	2.1680	7.5605	8.3760	1.0900	8.1755	8.1612	4.3191	7.0382	4.9622	4.3188	6.3139	7.9340	2.4979	8.6106	7.0663	2.5003	8.0448	9.3963		9.0525	9.0525
H34	5.4437	5.8485	6.1524	3.9157	6.2295	5.8596	3.4219	6.9665	7.4731	3.4177	6.5755	6.9738	2.1665	7.9024	8.3760	2.1680	7.5605	8.1612	1.0900	8.1755	4.9622	4.3191	7.0382	7.9340	4.3188	6.3139	7.0663	2.4979	8.6106	9.3963	2.5003	8.0448	9.0525		9.0525
H35	5.4437	5.8485	6.2295	6.1524	3.9157	6.9665	5.8596	3.4219	6.5755	7.4731	3.4177	7.9024	6.9738	2.1665	7.5605	8.3760	2.1680	8.1755	8.1612	1.0900	7.0382	4.9622	4.3191	6.3139	7.9340	4.3188	8.6106	7.0663	2.4979	8.0448	9.3963	2.5003	9.0525	9.0525

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.352	C1	C3	C9	118.921
C1	C4	C7	122.352	C1	C4	C10	118.921
C1	C5	C8	122.352	C1	C5	C11	118.921
H2	C1	C3	106.333	H2	C1	C4	106.333
H2	C1	C5	106.333	C3	C1	C4	112.419
C3	C1	C5	112.419	C3	C6	C12	120.588
C3	C6	H21	119.516	C3	C9	C15	120.913
C3	C9	H24	119.205	C4	C1	C5	112.419
C4	C7	C13	120.588	C4	C7	H22	119.516
C4	C10	C16	120.913	C4	C10	H25	119.205
C5	C8	C14	120.588	C5	C8	H23	119.516
C5	C11	C17	120.913	C5	C11	H26	119.205
C6	C3	C9	118.685	C6	C12	C18	120.302
C6	C12	H27	119.609	C7	C4	C10	118.685
C7	C13	C19	120.302	C7	C13	H28	119.609
C8	C5	C11	118.685	C8	C14	C20	120.302
C8	C14	H29	119.610	C9	C15	C18	120.019
C9	C15	H30	119.839	C10	C16	C19	120.019
C10	C16	H31	119.839	C11	C17	C20	120.019
C11	C17	H32	119.839	C12	C5	H21	26.588
C12	C18	C15	119.491	C12	C18	H33	120.276
C13	C7	H22	119.895	C13	C19	C16	119.491
C13	C19	H34	120.276	C14	C8	H23	119.895
C14	C20	C17	119.491	C14	C20	H35	120.276
C15	C9	H24	119.879	C15	C18	H33	120.233
C16	C10	H25	119.879	C16	C19	H34	120.233
C17	C11	H26	119.879	C17	C20	H35	120.233
C18	C12	H27	120.088	C18	C15	H30	120.141
C19	C13	H28	120.088	C19	C16	H31	120.141
C20	C14	H29	120.088	C20	C17	H32	120.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	H	0.135
3	C	0.549
4	C	0.549
5	C	0.549
6	C	-0.536
7	C	-0.536
8	C	-0.536
9	C	-0.007
10	C	-0.007
11	C	-0.007
12	C	-0.226
13	C	-0.226
14	C	-0.226
15	C	-0.195
16	C	-0.195
17	C	-0.195
18	C	-0.146
19	C	-0.146
20	C	-0.146
21	H	0.137
22	H	0.137
23	H	0.137
24	H	0.120
25	H	0.120
26	H	0.120
27	H	0.132
28	H	0.132
29	H	0.132
30	H	0.133
31	H	0.133
32	H	0.133
33	H	0.132
34	H	0.132
35	H	0.132

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	0.025	0.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.942	0.000	0.000
y	0.000	-107.942	0.000
z	0.000	0.000	-107.298

Traceless
	x	y	z
x	-0.322	0.000	0.000
y	0.000	-0.322	0.000
z	0.000	0.000	0.644

Polar
3z²-r²	1.288
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	35.694	-0.000	0.001
y	-0.000	35.696	-0.002
z	0.001	-0.002	27.371

<r²> (average value of r²) Å²

<r²>	1404.296
(<r²>)^1/2	37.474

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)