CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-732.749733
Energy at 298.15K
HF Energy	-732.749733
Nuclear repulsion energy	1275.087732

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3117	3.43
2	A	3125	3107	24.21
3	A	3117	3099	23.95
4	A	3107	3089	0.01
5	A	3098	3080	5.29
6	A	2954	2937	9.53
7	A	1615	1606	0.00
8	A	1590	1580	2.14
9	A	1476	1467	1.11
10	A	1430	1421	9.48
11	A	1362	1354	0.06
12	A	1284	1277	2.22
13	A	1162	1155	0.40
14	A	1156	1149	0.08
15	A	1135	1129	0.03
16	A	1075	1068	13.47
17	A	1028	1022	0.15
18	A	985	979	0.10
19	A	971	966	0.01
20	A	950	945	0.02
21	A	906	901	0.62
22	A	833	828	0.00
23	A	808	803	1.85
24	A	725	720	14.30
25	A	696	692	21.80
26	A	651	647	3.45
27	A	607	604	0.37
28	A	463	460	2.15
29	A	402	399	0.02
30	A	264	262	0.09
31	A	207	206	0.34
32	A	83	82	0.19
33	A	42	42	0.00
34	E	3134	3116	28.73
34	E	3134	3116	28.73
35	E	3125	3107	14.77
35	E	3125	3107	14.77
36	E	3117	3099	6.38
36	E	3117	3099	6.38
37	E	3107	3089	0.03
37	E	3107	3089	0.03
38	E	3098	3080	5.46
38	E	3098	3080	5.46
39	E	1609	1600	11.65
39	E	1609	1600	11.65
40	E	1593	1584	0.54
40	E	1593	1584	0.54
41	E	1475	1467	19.64
41	E	1475	1467	19.64
42	E	1434	1426	3.76
42	E	1434	1426	3.76
43	E	1372	1364	1.58
43	E	1372	1364	1.58
44	E	1298	1290	0.09
44	E	1298	1290	0.09
45	E	1234	1227	2.26
45	E	1234	1227	2.26
46	E	1175	1168	1.94
46	E	1175	1168	1.94
47	E	1157	1150	1.78
47	E	1157	1150	1.78
48	E	1136	1129	0.04
48	E	1136	1129	0.04
49	E	1071	1065	0.63
49	E	1071	1065	0.63
50	E	1029	1023	8.43
50	E	1029	1023	8.43
51	E	985	979	2.70
51	E	985	979	2.70
52	E	971	965	0.02
52	E	971	965	0.02
53	E	949	944	0.03
53	E	949	944	0.03
54	E	905	900	1.52
54	E	905	900	1.52
55	E	855	850	0.78
55	E	855	850	0.78
56	E	831	826	0.00
56	E	831	826	0.00
57	E	748	744	12.19
57	E	748	744	12.19
58	E	695	691	30.65
58	E	695	691	30.65
59	E	611	608	3.57
59	E	611	608	3.57
60	E	596	592	12.48
60	E	596	592	12.48
61	E	488	485	2.98
61	E	488	485	2.98
62	E	398	396	0.21
62	E	398	396	0.21
63	E	290	288	0.68
63	E	290	288	0.68
64	E	225	223	0.54
64	E	225	223	0.54
65	E	61	61	0.10
65	E	61	61	0.10
66	E	26	26	0.04
66	E	26	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 62014.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 61655.0 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.01281	0.01281	0.00749

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
H2	0.000	0.000	1.875
C3	0.000	1.473	0.340
C4	1.275	-0.736	0.340
C5	-1.275	-0.736	0.340
C6	0.703	1.934	-0.789
C7	1.324	-1.576	-0.789
C8	-2.027	-0.359	-0.789
C9	-0.752	2.402	1.088
C10	2.456	-0.550	1.088
C11	-1.705	-1.852	1.088
C12	0.649	3.287	-1.165
C13	2.522	-2.206	-1.165
C14	-3.172	-1.081	-1.165
C15	-0.803	3.754	0.719
C16	3.652	-1.181	0.719
C17	-2.849	-2.573	0.719
C18	-0.103	4.202	-0.413
C19	3.690	-2.012	-0.413
C20	-3.588	-2.190	-0.413
H21	1.307	1.228	-1.377
H22	0.410	-1.746	-1.377
H23	-1.718	0.518	-1.377
H24	-1.308	2.056	1.974
H25	2.435	0.105	1.974
H26	-1.127	-2.161	1.974
H27	1.207	3.628	-2.050
H28	2.538	-2.859	-2.050
H29	-3.745	-0.769	-2.050
H30	-1.392	4.462	1.321
H31	4.560	-1.025	1.321
H32	-3.168	-3.437	1.321
H33	-0.139	5.262	-0.703
H34	4.627	-2.510	-0.703
H35	-4.488	-2.752	-0.703

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		1.1118	1.5322	1.5322	1.5322	2.5780	2.5780	2.5780	2.5383	2.5383	2.5383	3.8657	3.8657	3.8657	3.8388	3.8388	3.8388	4.3645	4.3645	4.3645	2.7926	2.7926	2.7926	2.7215	2.7215	2.7215	4.7465	4.7465	4.7465	4.7075	4.7075	4.7075	5.4644	5.4644	5.4644
H2	1.1118		2.1270	2.1270	2.1270	3.3667	3.3667	3.3667	2.6373	2.6373	2.6373	4.5239	4.5239	4.5239	4.0088	4.0088	4.0088	4.7853	4.7853	4.7853	3.7140	3.7140	3.7140	2.4393	2.4393	2.4393	5.4791	5.4791	5.4791	4.7070	4.7070	4.7070	5.8614	5.8614	5.8614
C3	1.5322	2.1270		2.5507	2.5507	1.4082	3.5103	2.9558	1.4107	3.2689	3.8107	2.4451	4.7072	4.3412	2.4478	4.5305	4.9623	2.8330	5.1311	5.1819	2.1720	3.6714	2.6097	2.1729	3.2356	4.1405	3.4370	5.5604	4.9762	3.4405	5.2915	5.9247	3.9330	6.1936	6.2507
C4	1.5322	2.1270	2.5507		2.5507	2.9558	1.4082	3.5103	3.8107	1.4107	3.2689	4.3412	2.4451	4.7072	4.9623	2.4478	4.5305	5.1819	2.8330	5.1311	2.6097	2.1720	3.6714	4.1405	2.1729	3.2356	4.9762	3.4370	5.5604	5.9247	3.4405	5.2915	6.2507	3.9330	6.1936
C5	1.5322	2.1270	2.5507	2.5507		3.5103	2.9558	1.4082	3.2689	3.8107	1.4107	4.7072	4.3412	2.4451	4.5305	4.9623	2.4478	5.1311	5.1819	2.8330	3.6714	2.6097	2.1720	3.2356	4.1405	2.1729	5.5604	4.9762	3.4370	5.2915	5.9247	3.4405	6.1936	6.2507	3.9330
C6	2.5780	3.3667	1.4082	2.9558	3.5103		3.5649	3.5649	2.4211	3.5742	4.8644	1.4049	4.5381	4.9241	2.8024	4.5478	5.9333	2.4355	4.9641	5.9632	1.0998	3.7390	2.8653	3.4198	3.7394	5.2685	2.1703	5.2854	5.3555	3.9026	5.3006	6.9490	3.4336	5.9298	6.9934
C7	2.5780	3.3667	3.5103	1.4082	2.9558	3.5649		3.5649	4.8644	2.4211	3.5742	4.9241	1.4049	4.5381	5.9333	2.8024	4.5478	5.9632	2.4355	4.9641	2.8653	1.0998	3.7390	5.2685	3.4198	3.7394	5.3555	2.1703	5.2854	6.9490	3.9026	5.3006	6.9934	3.4336	5.9298
C8	2.5780	3.3667	2.9558	3.5103	1.4082	3.5649	3.5649		3.5742	4.8644	2.4211	4.5381	4.9241	1.4049	4.5478	5.9333	2.8024	4.9642	5.9632	2.4355	3.7390	2.8653	1.0998	3.7394	5.2685	3.4198	5.2854	5.3555	2.1703	5.3006	6.9490	3.9026	5.9298	6.9934	3.4336
C9	2.5383	2.6373	1.4107	3.8107	3.2689	2.4211	4.8644	3.5742		4.3601	4.3601	2.7968	6.0855	4.8029	1.4016	5.6899	5.4115	2.4317	6.4400	5.6021	3.4203	4.9641	3.2502	1.1014	4.0272	4.6638	3.8971	6.9539	5.3728	2.1695	6.3265	6.3236	3.4298	7.5018	6.6129
C10	2.5383	2.6373	3.2689	1.4107	3.8107	3.5742	2.4211	4.8644	4.3601		4.3601	4.8029	2.7968	6.0855	5.4115	1.4017	5.6899	5.6021	2.4317	6.4400	3.2502	3.4203	4.9641	4.6638	1.1014	4.0272	5.3728	3.8971	6.9539	6.3236	2.1695	6.3266	6.6129	3.4298	7.5018
C11	2.5383	2.6373	3.8107	3.2689	1.4107	4.8644	3.5742	2.4211	4.3601	4.3601		6.0855	4.8029	2.7968	5.6899	5.4115	1.4017	6.4400	5.6021	2.4317	4.9641	3.2502	3.4203	4.0272	4.6638	1.1014	6.9539	5.3728	3.8971	6.3266	6.3236	2.1695	7.5018	6.6129	3.4298
C12	3.8657	4.5239	2.4451	4.3412	4.7072	1.4049	4.9241	4.5381	2.7968	4.8029	6.0855		5.8038	5.8038	2.4240	5.7038	7.0798	1.4025	6.1561	6.9653	2.1720	5.0439	3.6491	3.8982	4.8130	6.5337	1.1003	6.4907	6.0455	3.4240	6.3304	8.1218	2.1759	7.0462	7.9416
C13	3.8657	4.5239	4.7072	2.4451	4.3412	4.5381	1.4049	4.9241	6.0855	2.7968	4.8029	5.8038		5.8038	7.0798	2.4240	5.7038	6.9653	1.4025	6.1561	3.6491	2.1720	5.0439	6.5337	3.8982	4.8130	6.0455	1.1003	6.4907	8.1218	3.4240	6.3304	7.9416	2.1759	7.0462
C14	3.8657	4.5239	4.3412	4.7072	2.4451	4.9241	4.5381	1.4049	4.8029	6.0855	2.7968	5.8038	5.8038		5.7038	7.0798	2.4240	6.1561	6.9653	1.4025	5.0439	3.6491	2.1720	4.8130	6.5337	3.8982	6.4907	6.0455	1.1003	6.3304	8.1217	3.4240	7.0462	7.9416	2.1759
C15	3.8388	4.0088	2.4478	4.9623	4.5305	2.8024	5.9333	4.5478	1.4016	5.4115	5.6899	2.4240	7.0798	5.7038		6.6486	6.6486	1.4047	7.3971	6.6601	3.9021	6.0097	3.9623	2.1701	5.0373	6.0550	3.4241	7.9095	6.0642	1.1003	7.2092	7.5930	2.1772	8.4112	7.6101
C16	3.8388	4.0088	4.5305	2.4478	4.9623	4.5478	2.8024	5.9333	5.6899	1.4017	5.4115	5.7038	2.4240	7.0798	6.6486		6.6486	6.6601	1.4047	7.3971	3.9623	3.9021	6.0097	6.0550	2.1701	5.0373	6.0642	3.4241	7.9095	7.5930	1.1003	7.2092	7.6101	2.1772	8.4112
C17	3.8388	4.0088	4.9623	4.5305	2.4478	5.9333	4.5478	2.8024	5.4115	5.6899	1.4017	7.0798	5.7038	2.4240	6.6486	6.6486		7.3971	6.6601	1.4047	6.0097	3.9623	3.9021	5.0373	6.0550	2.1701	7.9095	6.0642	3.4241	7.2092	7.5930	1.1003	8.4112	7.6101	2.1772
C18	4.3645	4.7853	2.8330	5.1819	5.1311	2.4355	5.9632	4.9642	2.4317	5.6021	6.4400	1.4025	6.9653	6.1561	1.4047	6.6601	7.3971		7.2801	7.2801	3.4293	6.0478	4.1364	3.4282	5.3777	6.8727	2.1736	7.7143	6.3764	2.1760	7.2163	8.4114	1.0999	8.2163	8.2259
C19	4.3645	4.7853	5.1311	2.8330	5.1819	4.9641	2.4355	5.9632	6.4400	2.4317	5.6021	6.1561	1.4025	6.9653	7.3971	1.4047	6.6601	7.2801		7.2801	4.1364	3.4293	6.0478	6.8727	3.4282	5.3777	6.3764	2.1736	7.7143	8.4114	2.1760	7.2163	8.2259	1.0999	8.2163
C20	4.3645	4.7853	5.1819	5.1311	2.8330	5.9632	4.9641	2.4355	5.6021	6.4400	2.4317	6.9653	6.1561	1.4025	6.6601	7.3971	1.4047	7.2801	7.2801		6.0478	4.1364	3.4293	5.3777	6.8727	3.4282	7.7143	6.3764	2.1736	7.2163	8.4114	2.1760	8.2163	8.2259	1.0999
H21	2.7926	3.7140	2.1720	2.6097	3.6714	1.0998	2.8653	3.7390	3.4203	3.2502	4.9641	2.1720	3.6491	5.0439	3.9021	3.9623	6.0097	3.4293	4.1364	6.0478		3.1071	3.1071	4.3309	3.7098	5.3519	2.4939	4.3214	5.4744	5.0023	4.7898	7.0053	4.3380	5.0450	7.0623
H22	2.7926	3.7140	3.6714	2.1720	2.6097	3.7390	1.0998	2.8653	4.9641	3.4203	3.2502	5.0439	2.1720	3.6491	6.0097	3.9021	3.9623	6.0478	3.4293	4.1364	3.1071		3.1071	5.3519	4.3309	3.7098	5.4744	2.4939	4.3214	7.0053	5.0023	4.7898	7.0623	4.3380	5.0450
H23	2.7926	3.7140	2.6097	3.6714	2.1720	2.8653	3.7390	1.0998	3.2502	4.9641	3.4203	3.6491	5.0439	2.1720	3.9623	6.0097	3.9021	4.1364	6.0478	3.4293	3.1071	3.1071		3.7098	5.3519	4.3309	4.3214	5.4744	2.4939	4.7898	7.0053	5.0023	5.0450	7.0623	4.3380
H24	2.7215	2.4393	2.1729	4.1405	3.2356	3.4198	5.2685	3.7394	1.1014	4.6638	4.0272	3.8982	6.5337	4.8130	2.1701	6.0550	5.0373	3.4282	6.8727	5.3777	4.3309	5.3519	3.7098		4.2216	4.2216	4.9985	7.4262	5.4872	2.4943	6.6609	5.8360	4.3370	7.9529	6.3553
H25	2.7215	2.4393	3.2356	2.1729	4.1405	3.7394	3.4198	5.2685	4.0272	1.1014	4.6638	4.8130	3.8982	6.5337	5.0373	2.1701	6.0550	5.3777	3.4282	6.8727	3.7098	4.3309	5.3519	4.2216		4.2216	5.4872	4.9985	7.4262	5.8360	2.4943	6.6609	6.3553	4.3370	7.9529
H26	2.7215	2.4393	4.1405	3.2356	2.1729	5.2685	3.7394	3.4198	4.6638	4.0272	1.1014	6.5337	4.8130	3.8982	6.0550	5.0373	2.1701	6.8727	5.3777	3.4282	5.3519	3.7098	4.3309	4.2216	4.2216		7.4262	5.4872	4.9985	6.6609	5.8360	2.4943	7.9529	6.3553	4.3370
H27	4.7465	5.4791	3.4370	4.9762	5.5604	2.1703	5.3555	5.2854	3.8971	5.3728	6.9539	1.1003	6.0455	6.4907	3.4241	6.0642	7.9095	2.1736	6.3764	7.7143	2.4939	5.4744	4.3214	4.9985	5.4872	7.4262		6.6220	6.6220	4.3371	6.6530	8.9671	2.5092	7.1547	8.6565
H28	4.7465	5.4791	5.5604	3.4370	4.9762	5.2854	2.1703	5.3555	6.9539	3.8971	5.3728	6.4907	1.1003	6.0455	7.9095	3.4241	6.0642	7.7143	2.1736	6.3764	4.3214	2.4939	5.4744	7.4262	4.9985	5.4872	6.6220		6.6220	8.9671	4.3371	6.6530	8.6565	2.5092	7.1547
H29	4.7465	5.4791	4.9762	5.5604	3.4370	5.3555	5.2854	2.1703	5.3728	6.9539	3.8971	6.0455	6.4907	1.1003	6.0642	7.9095	3.4241	6.3764	7.7143	2.1736	5.4744	4.3214	2.4939	5.4872	7.4262	4.9985	6.6220	6.6220		6.6530	8.9671	4.3371	7.1547	8.6565	2.5092
H30	4.7075	4.7070	3.4405	5.9247	5.2915	3.9026	6.9490	5.3006	2.1695	6.3236	6.3266	3.4240	8.1218	6.3304	1.1003	7.5930	7.2092	2.1760	8.4114	7.2163	5.0023	7.0053	4.7898	2.4943	5.8360	6.6609	4.3371	8.9671	6.6530		8.0961	8.0961	2.5111	9.4309	8.1067
H31	4.7075	4.7070	5.2915	3.4405	5.9247	5.3006	3.9026	6.9490	6.3265	2.1695	6.3236	6.3304	3.4240	8.1217	7.2092	1.1003	7.5930	7.2163	2.1760	8.4114	4.7898	5.0023	7.0053	6.6609	2.4943	5.8360	6.6530	4.3371	8.9671	8.0961		8.0961	8.1067	2.5111	9.4309
H32	4.7075	4.7070	5.9247	5.2915	3.4405	6.9490	5.3006	3.9026	6.3236	6.3266	2.1695	8.1218	6.3304	3.4240	7.5930	7.2092	1.1003	8.4114	7.2163	2.1760	7.0053	4.7898	5.0023	5.8360	6.6609	2.4943	8.9671	6.6530	4.3371	8.0961	8.0961		9.4309	8.1067	2.5111
H33	5.4644	5.8614	3.9330	6.2507	6.1936	3.4336	6.9934	5.9298	3.4298	6.6129	7.5018	2.1759	7.9416	7.0462	2.1772	7.6101	8.4112	1.0999	8.2259	8.2163	4.3380	7.0623	5.0450	4.3370	6.3553	7.9529	2.5092	8.6565	7.1547	2.5111	8.1067	9.4309		9.1175	9.1175
H34	5.4644	5.8614	6.1936	3.9330	6.2507	5.9298	3.4336	6.9934	7.5018	3.4298	6.6129	7.0462	2.1759	7.9416	8.4112	2.1772	7.6101	8.2163	1.0999	8.2259	5.0450	4.3380	7.0623	7.9529	4.3370	6.3553	7.1547	2.5092	8.6565	9.4309	2.5111	8.1067	9.1175		9.1175
H35	5.4644	5.8614	6.2507	6.1936	3.9330	6.9934	5.9298	3.4336	6.6129	7.5018	3.4298	7.9416	7.0462	2.1759	7.6101	8.4112	2.1772	8.2259	8.2163	1.0999	7.0623	5.0450	4.3380	6.3553	7.9529	4.3370	8.6565	7.1547	2.5092	8.1067	9.4309	2.5111	9.1175	9.1175

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.456	C1	C3	C9	119.145
C1	C4	C7	122.456	C1	C4	C10	119.145
C1	C5	C8	122.456	C1	C5	C11	119.145
H2	C1	C3	106.025	H2	C1	C4	106.025
H2	C1	C5	106.025	C3	C1	C4	112.687
C3	C1	C5	112.687	C3	C6	C12	120.726
C3	C6	H21	119.502	C3	C9	C15	121.007
C3	C9	H24	119.252	C4	C1	C5	112.687
C4	C7	C13	120.726	C4	C7	H22	119.502
C4	C10	C16	121.007	C4	C10	H25	119.252
C5	C8	C14	120.726	C5	C8	H23	119.502
C5	C11	C17	121.007	C5	C11	H26	119.252
C6	C3	C9	118.385	C6	C12	C18	120.350
C6	C12	H27	119.570	C7	C4	C10	118.385
C7	C13	C19	120.350	C7	C13	H28	119.570
C8	C5	C11	118.385	C8	C14	C20	120.350
C8	C14	H29	119.570	C9	C15	C18	120.109
C9	C15	H30	119.768	C10	C16	C19	120.109
C10	C16	H31	119.768	C11	C17	C20	120.109
C11	C17	H32	119.768	C12	C5	H21	26.549
C12	C18	C15	119.422	C12	C18	H33	120.321
C13	C7	H22	119.770	C13	C19	C16	119.422
C13	C19	H34	120.321	C14	C8	H23	119.770
C14	C20	C17	119.422	C14	C20	H35	120.321
C15	C9	H24	119.740	C15	C18	H33	120.256
C16	C10	H25	119.740	C16	C19	H34	120.256
C17	C11	H26	119.740	C17	C20	H35	120.256
C18	C12	H27	120.079	C18	C15	H30	120.123
C19	C13	H28	120.079	C19	C16	H31	120.123
C20	C14	H29	120.079	C20	C17	H32	120.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.039
2	H	-0.014
3	C	-0.019
4	C	-0.019
5	C	-0.019
6	C	0.017
7	C	0.017
8	C	0.017
9	C	0.030
10	C	0.030
11	C	0.030
12	C	0.030
13	C	0.030
14	C	0.030
15	C	0.029
16	C	0.029
17	C	0.029
18	C	0.024
19	C	0.024
20	C	0.024
21	H	-0.023
22	H	-0.023
23	H	-0.023
24	H	-0.033
25	H	-0.033
26	H	-0.033
27	H	-0.020
28	H	-0.020
29	H	-0.020
30	H	-0.020
31	H	-0.020
32	H	-0.020
33	H	-0.022
34	H	-0.022
35	H	-0.022

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	0.050	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.465	0.000	0.000
y	0.000	-106.465	0.000
z	0.000	0.000	-105.713

Traceless
	x	y	z
x	-0.376	0.000	0.000
y	0.000	-0.376	0.000
z	0.000	0.000	0.752

Polar
3z²-r²	1.504
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	32.628	0.000	0.000
y	0.000	32.629	0.000
z	0.000	0.000	24.708

<r²> (average value of r²) Å²

<r²>	1416.144
(<r²>)^1/2	37.632

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)