CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-732.915029
Energy at 298.15K
HF Energy	-732.051066
Nuclear repulsion energy	1283.431407

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 B2PLYP=FULLultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3243	7.82
2	A	3236	3236	14.19
3	A	3226	3226	39.94
4	A	3216	3216	0.01
5	A	3206	3206	6.99
6	A	3060	3060	11.23
7	A	1673	1673	0.01
8	A	1648	1648	3.07
9	A	1548	1548	1.48
10	A	1499	1499	11.81
11	A	1384	1384	0.51
12	A	1356	1356	2.34
13	A	1222	1222	0.27
14	A	1200	1200	0.03
15	A	1198	1198	0.09
16	A	1121	1121	9.36
17	A	1062	1062	0.04
18	A	1021	1021	0.10
19	A	971	971	0.00
20	A	962	962	0.00
21	A	925	925	0.66
22	A	864	864	0.00
23	A	836	836	1.64
24	A	746	746	31.22
25	A	699	699	9.54
26	A	663	663	0.22
27	A	632	632	0.41
28	A	477	477	1.77
29	A	414	414	0.01
30	A	272	272	0.08
31	A	213	213	0.37
32	A	87	87	0.16
33	A	42	42	0.00
34	E	3243	3243	22.69
34	E	3243	3243	22.69
35	E	3236	3236	27.15
35	E	3236	3236	27.14
36	E	3226	3226	8.44
36	E	3226	3226	8.44
37	E	3216	3216	0.04
37	E	3216	3216	0.04
38	E	3205	3205	5.78
38	E	3205	3205	5.78
39	E	1667	1667	10.73
39	E	1667	1667	10.74
40	E	1651	1651	0.60
40	E	1651	1651	0.60
41	E	1548	1548	21.02
41	E	1548	1548	21.10
42	E	1505	1505	4.73
42	E	1505	1505	4.73
43	E	1392	1392	2.21
43	E	1392	1392	2.21
44	E	1380	1380	0.14
44	E	1380	1380	0.14
45	E	1298	1298	3.54
45	E	1298	1298	3.54
46	E	1227	1227	1.07
46	E	1227	1227	1.07
47	E	1219	1219	1.29
47	E	1219	1219	1.29
48	E	1198	1198	0.03
48	E	1198	1198	0.03
49	E	1115	1115	0.31
49	E	1115	1115	0.31
50	E	1064	1064	6.01
50	E	1064	1064	6.01
51	E	1021	1021	1.81
51	E	1021	1021	1.81
52	E	970	970	0.06
52	E	970	970	0.06
53	E	960	960	0.01
53	E	960	960	0.01
54	E	925	925	1.62
54	E	925	925	1.62
55	E	881	881	0.92
55	E	881	881	0.92
56	E	861	861	0.00
56	E	861	861	0.00
57	E	763	763	31.77
57	E	763	763	31.77
58	E	695	695	23.47
58	E	695	695	23.47
59	E	636	636	1.58
59	E	636	636	1.58
60	E	614	614	10.91
60	E	614	614	10.91
61	E	503	503	2.57
61	E	503	503	2.57
62	E	411	411	0.18
62	E	411	411	0.18
63	E	298	298	0.53
63	E	298	298	0.53
64	E	235	235	0.61
64	E	235	235	0.61
65	E	63	63	0.08
65	E	63	63	0.08
66	E	26	26	0.05
66	E	26	26	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64210.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64210.2 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.01294	0.01294	0.00761

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
H2	0.000	0.000	1.860
C3	0.000	1.466	0.340
C4	1.269	-0.733	0.340
C5	-1.269	-0.733	0.340
C6	0.667	1.915	-0.805
C7	1.325	-1.536	-0.805
C8	-1.992	-0.380	-0.805
C9	-0.722	2.394	1.102
C10	2.434	-0.572	1.102
C11	-1.712	-1.822	1.102
C12	0.612	3.260	-1.178
C13	2.517	-2.160	-1.178
C14	-3.129	-1.100	-1.178
C15	-0.776	3.736	0.734
C16	3.623	-1.196	0.734
C17	-2.848	-2.540	0.734
C18	-0.108	4.174	-0.412
C19	3.669	-1.993	-0.412
C20	-3.561	-2.181	-0.412
H21	1.243	1.216	-1.398
H22	0.431	-1.684	-1.398
H23	-1.674	0.468	-1.398
H24	-1.246	2.057	1.990
H25	2.404	0.050	1.990
H26	-1.159	-2.108	1.990
H27	1.137	3.591	-2.067
H28	2.541	-2.780	-2.067
H29	-3.678	-0.811	-2.067
H30	-1.334	4.439	1.340
H31	4.512	-1.064	1.340
H32	-3.177	-3.375	1.340
H33	-0.146	5.218	-0.699
H34	4.592	-2.482	-0.699
H35	-4.446	-2.736	-0.699

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		1.0958	1.5258	1.5258	1.5258	2.5644	2.5644	2.5644	2.5229	2.5229	2.5229	3.8436	3.8436	3.8436	3.8159	3.8159	3.8159	4.3382	4.3382	4.3382	2.7745	2.7745	2.7745	2.6996	2.6996	2.6996	4.7116	4.7116	4.7116	4.6711	4.6711	4.6711	5.4215	5.4215	5.4215
H2	1.0958		2.1117	2.1117	2.1117	3.3490	3.3490	3.3490	2.6125	2.6125	2.6125	4.4979	4.4979	4.4979	3.9785	3.9785	3.9785	4.7537	4.7537	4.7537	3.6929	3.6929	3.6929	2.4085	2.4085	2.4085	5.4409	5.4409	5.4409	4.6645	4.6645	4.6645	5.8138	5.8138	5.8138
C3	1.5258	2.1117		2.5384	2.5384	1.3992	3.4746	2.9470	1.4014	3.2645	3.7842	2.4284	4.6670	4.3216	2.4316	4.5133	4.9303	2.8132	5.0982	5.1519	2.1510	3.6229	2.6109	2.1511	3.2417	4.1030	3.4057	5.5019	4.9497	3.4095	5.2683	5.8761	3.8965	6.1444	6.2046
C4	1.5258	2.1117	2.5384		2.5384	2.9470	1.3992	3.4746	3.7842	1.4014	3.2645	4.3216	2.4284	4.6670	4.9303	2.4316	4.5133	5.1519	2.8132	5.0982	2.6109	2.1510	3.6229	4.1030	2.1511	3.2417	4.9497	3.4057	5.5019	5.8761	3.4095	5.2683	6.2046	3.8965	6.1444
C5	1.5258	2.1117	2.5384	2.5384		3.4746	2.9470	1.3992	3.2645	3.7842	1.4014	4.6670	4.3216	2.4284	4.5133	4.9303	2.4316	5.0982	5.1519	2.8132	3.6229	2.6109	2.1510	3.2417	4.1030	2.1511	5.5019	4.9497	3.4057	5.2683	5.8761	3.4095	6.1444	6.2046	3.8965
C6	2.5644	3.3490	1.3992	2.9470	3.4746		3.5132	3.5132	2.4073	3.5979	4.8235	1.3963	4.4907	4.8625	2.7865	4.5595	5.8798	2.4206	4.9441	5.9004	1.0830	3.6556	2.8157	3.3903	3.7827	5.2280	2.1492	5.2105	5.2827	3.8702	5.3158	6.8829	3.4032	5.8954	6.9131
C7	2.5644	3.3490	3.4746	1.3992	2.9470	3.5132		3.5132	4.8235	2.4073	3.5979	4.8625	1.3963	4.4907	5.8798	2.7865	4.5595	5.9004	2.4206	4.9441	2.8157	1.0830	3.6556	5.2280	3.3903	3.7827	5.2827	2.1492	5.2105	6.8829	3.8702	5.3158	6.9131	3.4032	5.8954
C8	2.5644	3.3490	2.9470	3.4746	1.3992	3.5132	3.5132		3.5979	4.8235	2.4073	4.4907	4.8625	1.3963	4.5595	5.8798	2.7865	4.9441	5.9004	2.4207	3.6556	2.8157	1.0830	3.7827	5.2280	3.3903	5.2105	5.2827	2.1492	5.3158	6.8829	3.8702	5.8954	6.9131	3.4032
C9	2.5229	2.6125	1.4014	3.7842	3.2645	2.4073	4.8235	3.5979		4.3305	4.3305	2.7799	6.0352	4.8170	1.3930	5.6483	5.3849	2.4161	6.3889	5.5932	3.3910	4.9203	3.2964	1.0850	4.0065	4.6089	3.8636	6.8887	5.3900	2.1485	6.2770	6.2744	3.3990	7.4336	6.5901
C10	2.5229	2.6125	3.2645	1.4014	3.7842	3.5979	2.4073	4.8235	4.3305		4.3305	4.8170	2.7799	6.0352	5.3849	1.3930	5.6483	5.5932	2.4161	6.3889	3.2964	3.3910	4.9203	4.6089	1.0850	4.0065	5.3900	3.8636	6.8887	6.2744	2.1485	6.2770	6.5901	3.3990	7.4336
C11	2.5229	2.6125	3.7842	3.2645	1.4014	4.8235	3.5979	2.4073	4.3305	4.3305		6.0352	4.8170	2.7799	5.6483	5.3849	1.3930	6.3889	5.5932	2.4161	4.9203	3.2964	3.3910	4.0065	4.6089	1.0850	6.8887	5.3900	3.8636	6.2770	6.2744	2.1485	7.4336	6.5901	3.3990
C12	3.8436	4.4979	2.4284	4.3216	4.6670	1.3963	4.8625	4.4907	2.7799	4.8170	6.0352		5.7445	5.7445	2.4099	5.7082	7.0184	1.3939	6.1263	6.8993	2.1506	4.9519	3.6144	3.8649	4.8532	6.4793	1.0837	6.4023	5.9799	3.3943	6.3442	8.0449	2.1540	7.0032	7.8584
C13	3.8436	4.4979	4.6670	2.4284	4.3216	4.4907	1.3963	4.8625	6.0352	2.7799	4.8170	5.7445		5.7445	7.0184	2.4099	5.7082	6.8993	1.3939	6.1263	3.6144	2.1506	4.9519	6.4793	3.8649	4.8532	5.9799	1.0837	6.4023	8.0449	3.3943	6.3442	7.8584	2.1540	7.0032
C14	3.8436	4.4979	4.3216	4.6670	2.4284	4.8625	4.4907	1.3963	4.8170	6.0352	2.7799	5.7445	5.7445		5.7082	7.0184	2.4099	6.1263	6.8993	1.3939	4.9519	3.6144	2.1506	4.8532	6.4793	3.8649	6.4023	5.9799	1.0837	6.3442	8.0449	3.3943	7.0032	7.8584	2.1540
C15	3.8159	3.9785	2.4316	4.9303	4.5133	2.7865	5.8798	4.5595	1.3930	5.3849	5.6483	2.4099	7.0184	5.7082		6.6091	6.6091	1.3961	7.3414	6.6395	3.8694	5.9481	4.0038	2.1493	5.0275	5.9895	3.3942	7.8296	6.0779	1.0837	7.1669	7.5304	2.1554	8.3388	7.5770
C16	3.8159	3.9785	4.5133	2.4316	4.9303	4.5595	2.7865	5.8798	5.6483	1.3930	5.3849	5.7082	2.4099	7.0184	6.6091		6.6091	6.6395	1.3961	7.3414	4.0038	3.8694	5.9481	5.9895	2.1493	5.0275	6.0779	3.3942	7.8296	7.5304	1.0837	7.1669	7.5770	2.1554	8.3388
C17	3.8159	3.9785	4.9303	4.5133	2.4316	5.8798	4.5595	2.7865	5.3849	5.6483	1.3930	7.0184	5.7082	2.4099	6.6091	6.6091		7.3413	6.6395	1.3961	5.9481	4.0038	3.8694	5.0275	5.9895	2.1493	7.8296	6.0779	3.3942	7.1669	7.5304	1.0837	8.3388	7.5770	2.1554
C18	4.3382	4.7537	2.8132	5.1519	5.0982	2.4206	5.9004	4.9441	2.4161	5.5932	6.3889	1.3939	6.8993	6.1263	1.3961	6.6395	7.3413		7.2327	7.2327	3.3991	5.9653	4.1423	3.3980	5.3936	6.8070	2.1519	7.6238	6.3508	2.1545	7.2011	8.3356	1.0834	8.1542	8.1638
C19	4.3382	4.7537	5.0982	2.8132	5.1519	4.9441	2.4206	5.9004	6.3889	2.4161	5.5932	6.1263	1.3939	6.8993	7.3414	1.3961	6.6395	7.2327		7.2327	4.1423	3.3991	5.9653	6.8070	3.3980	5.3936	6.3508	2.1519	7.6238	8.3356	2.1545	7.2011	8.1638	1.0834	8.1542
C20	4.3382	4.7537	5.1519	5.0982	2.8132	5.9004	4.9441	2.4207	5.5932	6.3889	2.4161	6.8993	6.1263	1.3939	6.6395	7.3414	1.3961	7.2327	7.2327		5.9653	4.1423	3.3991	5.3936	6.8070	3.3980	7.6238	6.3508	2.1519	7.2011	8.3356	2.1545	8.1542	8.1638	1.0834
H21	2.7745	3.6929	2.1510	2.6109	3.6229	1.0830	2.8157	3.6556	3.3910	3.2964	4.9203	2.1506	3.6144	4.9519	3.8694	4.0038	5.9481	3.3991	4.1423	5.9653		3.0109	3.0109	4.2877	3.7669	5.3190	2.4697	4.2540	5.3635	4.9530	4.8355	6.9362	4.2941	5.0381	6.9614
H22	2.7745	3.6929	3.6229	2.1510	2.6109	3.6556	1.0830	2.8157	4.9203	3.3910	3.2964	4.9519	2.1506	3.6144	5.9481	3.8694	4.0038	5.9653	3.3991	4.1423	3.0109		3.0109	5.3190	4.2877	3.7669	5.3635	2.4697	4.2540	6.9362	4.9530	4.8355	6.9614	4.2941	5.0381
H23	2.7745	3.6929	2.6109	3.6229	2.1510	2.8157	3.6556	1.0830	3.2964	4.9203	3.3910	3.6144	4.9519	2.1506	4.0038	5.9481	3.8694	4.1423	5.9653	3.3991	3.0109	3.0109		3.7669	5.3190	4.2877	4.2540	5.3635	2.4697	4.8355	6.9362	4.9530	5.0381	6.9614	4.2941
H24	2.6996	2.4085	2.1511	4.1030	3.2417	3.3903	5.2280	3.7827	1.0850	4.6089	4.0065	3.8649	6.4793	4.8532	2.1493	5.9895	5.0275	3.3980	6.8070	5.3936	4.2877	5.3190	3.7669		4.1656	4.1656	4.9486	7.3619	5.5316	2.4708	6.5814	5.8019	4.2936	7.8692	6.3597
H25	2.6996	2.4085	3.2417	2.1511	4.1030	3.7827	3.3903	5.2280	4.0065	1.0850	4.6089	4.8532	3.8649	6.4793	5.0275	2.1493	5.9895	5.3936	3.3980	6.8070	3.7669	4.2877	5.3190	4.1656		4.1656	5.5316	4.9486	7.3619	5.8019	2.4708	6.5814	6.3597	4.2936	7.8692
H26	2.6996	2.4085	4.1030	3.2417	2.1511	5.2280	3.7827	3.3903	4.6089	4.0065	1.0850	6.4793	4.8532	3.8649	5.9895	5.0275	2.1493	6.8070	5.3936	3.3980	5.3190	3.7669	4.2877	4.1656	4.1656		7.3619	5.5316	4.9486	6.5814	5.8019	2.4708	7.8692	6.3597	4.2936
H27	4.7116	5.4409	3.4057	4.9497	5.5019	2.1492	5.2827	5.2105	3.8636	5.3900	6.8887	1.0837	5.9799	6.4023	3.3942	6.0779	7.8296	2.1519	6.3508	7.6238	2.4697	5.3635	4.2540	4.9486	5.5316	7.3619		6.5236	6.5236	4.2934	6.6830	8.8737	2.4829	7.1197	8.5477
H28	4.7116	5.4409	5.5019	3.4057	4.9497	5.2105	2.1492	5.2827	6.8887	3.8636	5.3900	6.4023	1.0837	5.9799	7.8296	3.3942	6.0779	7.6238	2.1519	6.3508	4.2540	2.4697	5.3635	7.3619	4.9486	5.5316	6.5236		6.5236	8.8737	4.2934	6.6830	8.5477	2.4829	7.1197
H29	4.7116	5.4409	4.9497	5.5019	3.4057	5.2827	5.2105	2.1492	5.3900	6.8887	3.8636	5.9799	6.4023	1.0837	6.0779	7.8296	3.3942	6.3508	7.6238	2.1519	5.3635	4.2540	2.4697	5.5316	7.3619	4.9486	6.5236	6.5236		6.6830	8.8737	4.2934	7.1197	8.5477	2.4829
H30	4.6711	4.6645	3.4095	5.8761	5.2683	3.8702	6.8829	5.3158	2.1485	6.2744	6.2770	3.3943	8.0449	6.3442	1.0837	7.5304	7.1669	2.1545	8.3356	7.2011	4.9530	6.9362	4.8355	2.4708	5.8019	6.5814	4.2934	8.8737	6.6830		8.0288	8.0288	2.4855	9.3376	8.0823
H31	4.6711	4.6645	5.2683	3.4095	5.8761	5.3158	3.8702	6.8829	6.2770	2.1485	6.2744	6.3442	3.3943	8.0449	7.1669	1.0837	7.5304	7.2011	2.1545	8.3356	4.8355	4.9530	6.9362	6.5814	2.4708	5.8019	6.6830	4.2934	8.8737	8.0288		8.0288	8.0823	2.4855	9.3376
H32	4.6711	4.6645	5.8761	5.2683	3.4095	6.8829	5.3158	3.8702	6.2744	6.2770	2.1485	8.0449	6.3442	3.3943	7.5304	7.1669	1.0837	8.3356	7.2011	2.1545	6.9362	4.8355	4.9530	5.8019	6.5814	2.4708	8.8737	6.6830	4.2934	8.0288	8.0288		9.3376	8.0823	2.4855
H33	5.4215	5.8138	3.8965	6.2046	6.1444	3.4032	6.9131	5.8954	3.3990	6.5901	7.4336	2.1540	7.8584	7.0032	2.1554	7.5770	8.3388	1.0834	8.1638	8.1542	4.2941	6.9614	5.0381	4.2936	6.3597	7.8692	2.4829	8.5477	7.1197	2.4855	8.0823	9.3376		9.0417	9.0417
H34	5.4215	5.8138	6.1444	3.8965	6.2046	5.8954	3.4032	6.9131	7.4336	3.3990	6.5901	7.0032	2.1540	7.8584	8.3388	2.1554	7.5770	8.1542	1.0834	8.1638	5.0381	4.2941	6.9614	7.8692	4.2936	6.3597	7.1197	2.4829	8.5477	9.3376	2.4855	8.0823	9.0417		9.0417
H35	5.4215	5.8138	6.2046	6.1444	3.8965	6.9131	5.8954	3.4032	6.5901	7.4336	3.3990	7.8584	7.0032	2.1540	7.5770	8.3388	2.1554	8.1638	8.1542	1.0834	6.9614	5.0381	4.2941	6.3597	7.8692	4.2936	8.5477	7.1197	2.4829	8.0823	9.3376	2.4855	9.0417	9.0417

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.443	C1	C3	C9	119.001
C1	C4	C7	122.443	C1	C4	C10	119.001
C1	C5	C8	122.443	C1	C5	C11	119.001
H2	C1	C3	106.157	H2	C1	C4	106.157
H2	C1	C5	106.157	C3	C1	C4	112.572
C3	C1	C5	112.572	C3	C6	C12	120.616
C3	C6	H21	119.587	C3	C9	C15	120.955
C3	C9	H24	119.257	C4	C1	C5	112.572
C4	C7	C13	120.616	C4	C7	H22	119.587
C4	C10	C16	120.955	C4	C10	H25	119.257
C5	C8	C14	120.616	C5	C8	H23	119.587
C5	C11	C17	120.955	C5	C11	H26	119.257
C6	C3	C9	118.536	C6	C12	C18	120.348
C6	C12	H27	119.597	C7	C4	C10	118.536
C7	C13	C19	120.349	C7	C13	H28	119.597
C8	C5	C11	118.536	C8	C14	C20	120.348
C8	C14	H29	119.597	C9	C15	C18	120.061
C9	C15	H30	119.815	C10	C16	C19	120.061
C10	C16	H31	119.815	C11	C17	C20	120.061
C11	C17	H32	119.815	C12	C5	H21	26.432
C12	C18	C15	119.483	C12	C18	H33	120.281
C13	C7	H22	119.793	C13	C19	C16	119.482
C13	C19	H34	120.281	C14	C8	H23	119.793
C14	C20	C17	119.482	C14	C20	H35	120.281
C15	C9	H24	119.787	C15	C18	H33	120.236
C16	C10	H25	119.787	C16	C19	H34	120.236
C17	C11	H26	119.787	C17	C20	H35	120.236
C18	C12	H27	120.054	C18	C15	H30	120.124
C19	C13	H28	120.054	C19	C16	H31	120.124
C20	C14	H29	120.054	C20	C17	H32	120.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULLultrafine/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
	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: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)