CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-732.949355
Energy at 298.15K
HF Energy	-732.074237
Nuclear repulsion energy	1282.112068

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3081	6.81
2	A	3232	3074	17.57
3	A	3223	3065	28.34
4	A	3213	3055	0.00
5	A	3202	3045	6.52
6	A	3057	2907	9.82
7	A	1662	1580	0.00
8	A	1637	1557	2.46
9	A	1540	1464	7.59
10	A	1490	1417	9.39
11	A	1381	1314	0.53
12	A	1352	1286	1.97
13	A	1217	1157	0.52
14	A	1196	1137	0.11
15	A	1193	1135	0.03
16	A	1115	1061	12.69
17	A	1056	1004	0.10
18	A	1019	969	1.02
19	A	979	931	0.02
20	A	972	924	0.04
21	A	926	881	0.67
22	A	861	818	0.00
23	A	832	792	2.33
24	A	742	706	46.36
25	A	698	664	20.55
26	A	665	632	0.62
27	A	630	599	0.82
28	A	474	450	3.54
29	A	414	394	0.01
30	A	272	258	0.11
31	A	213	202	0.41
32	A	86	81	0.23
33	A	47	45	0.00
34	E	3239	3081	24.28
34	E	3239	3080	24.31
35	E	3232	3073	21.07
35	E	3232	3073	21.07
36	E	3223	3065	7.38
36	E	3222	3065	10.29
37	E	3213	3055	0.01
37	E	3213	3055	0.01
38	E	3201	3045	6.65
38	E	3201	3044	6.14
39	E	1656	1575	13.28
39	E	1656	1575	13.36
40	E	1641	1560	0.57
40	E	1641	1560	0.52
41	E	1539	1464	12.71
41	E	1539	1464	19.43
42	E	1496	1423	3.96
42	E	1496	1423	4.09
43	E	1389	1321	1.76
43	E	1389	1321	1.78
44	E	1376	1309	0.12
44	E	1376	1309	0.12
45	E	1293	1230	3.16
45	E	1293	1230	3.08
46	E	1222	1162	0.80
46	E	1221	1162	0.83
47	E	1215	1156	0.88
47	E	1215	1155	0.89
48	E	1193	1135	0.02
48	E	1193	1134	0.02
49	E	1110	1055	0.54
49	E	1110	1055	0.51
50	E	1059	1007	8.85
50	E	1058	1007	8.88
51	E	1019	969	0.72
51	E	1019	969	0.42
52	E	977	929	0.07
52	E	976	929	0.07
53	E	971	923	0.04
53	E	970	923	0.05
54	E	925	880	1.43
54	E	925	879	1.41
55	E	879	836	1.17
55	E	878	835	1.13
56	E	857	815	0.06
56	E	857	815	0.07
57	E	759	722	45.00
57	E	759	721	44.68
58	E	695	661	36.14
58	E	695	661	36.23
59	E	634	603	1.81
59	E	634	603	1.81
60	E	614	584	12.52
60	E	613	583	12.55
61	E	501	476	4.74
61	E	500	476	4.72
62	E	410	390	0.20
62	E	410	390	0.19
63	E	298	284	0.53
63	E	298	283	0.54
64	E	235	224	0.64
64	E	234	223	0.64
65	E	63	60	0.14
65	E	62	59	0.15
66	E	31	29	0.04
66	E	28	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64075.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 60935.4 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=FULL/6-31+G**

A	B	C
0.01293	0.01293	0.00758

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.000	0.764
H2	0.000	0.000	1.860
C3	1.275	0.723	0.339
C4	-0.012	-1.466	0.339
C5	-1.264	0.743	0.339
C6	2.005	0.357	-0.799
C7	-0.696	-1.916	-0.797
C8	-1.312	1.561	-0.797
C9	1.721	1.816	1.098
C10	0.715	-2.397	1.096
C11	-2.434	0.580	1.097
C12	3.147	1.073	-1.174
C13	-0.646	-3.263	-1.172
C14	-2.503	2.191	-1.172
C15	2.861	2.530	0.729
C16	0.763	-3.742	0.727
C17	-3.622	1.210	0.728
C18	3.579	2.161	-0.413
C19	0.083	-4.180	-0.413
C20	-3.661	2.019	-0.412
H21	1.688	-0.492	-1.391
H22	-1.275	-1.217	-1.388
H23	-0.417	1.712	-1.388
H24	1.164	2.110	1.982
H25	1.250	-2.062	1.979
H26	-2.411	-0.052	1.979
H27	3.699	0.775	-2.058
H28	-1.183	-3.593	-2.054
H29	-2.520	2.821	-2.054
H30	3.190	3.369	1.331
H31	1.328	-4.446	1.328
H32	-4.514	1.073	1.329
H33	4.467	2.712	-0.701
H34	0.116	-5.224	-0.701
H35	-4.582	2.512	-0.701

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		1.0960	1.5263	1.5264	1.5264	2.5673	2.5676	2.5674	2.5236	2.5235	2.5237	3.8483	3.8484	3.8484	3.8192	3.8192	3.8193	4.3433	4.3433	4.3433	2.7812	2.7813	2.7812	2.7003	2.7002	2.7002	4.7166	4.7168	4.7167	4.6739	4.6739	4.6741	5.4269	5.4269	5.4269
H2	1.0960		2.1121	2.1124	2.1125	3.3491	3.3490	3.3488	2.6146	2.6155	2.6158	4.5007	4.5007	4.5006	3.9828	3.9835	3.9837	4.7584	4.7587	4.7588	3.6959	3.6952	3.6949	2.4128	2.4142	2.4144	5.4433	5.4432	5.4430	4.6691	4.6701	4.6704	5.8190	5.8194	5.8194
C3	1.5263	2.1121		2.5393	2.5394	1.4004	3.4844	2.9472	1.4029	3.2592	3.7882	2.4320	4.6756	4.3256	2.4354	4.5108	4.9372	2.8179	5.1017	5.1590	2.1542	3.6398	2.6122	2.1532	3.2317	4.1081	3.4092	5.5132	4.9530	3.4132	5.2625	5.8838	3.9016	6.1476	6.2123
C4	1.5264	2.1124	2.5393		2.5394	2.9477	1.4005	3.4844	3.7876	1.4029	3.2596	4.3260	2.4319	4.6757	4.9367	2.4354	4.5111	5.1589	2.8178	5.1019	2.6136	2.1541	3.6398	4.1074	2.1532	3.2319	4.9536	3.4092	5.5133	5.8830	3.4133	5.2629	6.2123	3.9015	6.1479
C5	1.5264	2.1125	2.5394	2.5394		3.4832	2.9473	1.4004	3.2610	3.7882	1.4029	4.6749	4.3257	2.4319	4.5122	4.9372	2.4354	5.1021	5.1591	2.8178	3.6377	2.6123	2.1542	3.2345	4.1082	2.1532	5.5119	4.9532	3.4091	5.2644	5.8837	3.4133	6.1480	6.2124	3.9015
C6	2.5673	3.3491	1.4004	2.9477	3.4832		3.5307	3.5288	2.4093	3.5839	4.8319	1.3986	4.5029	4.8809	2.7901	4.5471	5.8932	2.4244	4.9432	5.9179	1.0835	3.6858	2.8370	3.3931	3.7600	5.2332	2.1514	5.2293	5.3031	3.8740	5.2963	6.8951	3.4073	5.8935	6.9317
C7	2.5676	3.3490	3.4844	1.4005	2.9473	3.5307		3.5311	4.8328	2.4093	3.5829	4.8830	1.3985	4.5030	5.8945	2.7901	4.5460	5.9198	2.4244	4.9426	2.8392	1.0835	3.6870	5.2339	3.3931	3.7585	5.3054	2.1513	5.2297	6.8963	3.8741	5.2950	6.9337	3.4073	5.8929
C8	2.5674	3.3488	2.9472	3.4844	1.4004	3.5288	3.5311		3.5849	4.8327	2.4094	4.5011	4.8835	1.3985	4.5475	5.8946	2.7901	4.9425	5.9200	2.4244	3.6830	2.8398	1.0835	3.7620	5.2336	3.3931	5.2268	5.3060	2.1513	5.2973	6.8962	3.8741	5.8928	6.9340	3.4072
C9	2.5236	2.6146	1.4029	3.7876	3.2610	2.4093	4.8328	3.5849		4.3312	4.3341	2.7833	6.0452	4.8091	1.3953	5.6515	5.3899	2.4199	6.3964	5.5936	3.3946	4.9343	3.2798	1.0855	4.0038	4.6185	3.8673	6.9004	5.3784	2.1506	6.2776	6.2829	3.4031	7.4411	6.5913
C10	2.5235	2.6155	3.2592	1.4029	3.7882	3.5839	2.4093	4.8327	4.3312		4.3331	4.8075	2.7832	6.0455	5.3867	1.3953	5.6534	5.5909	2.4198	6.3975	3.2807	3.3946	4.9334	4.6156	1.0855	4.0062	5.3773	3.8673	6.9004	6.2792	2.1507	6.2801	6.5885	3.4031	7.4424
C11	2.5237	2.6158	3.7882	3.2596	1.4029	4.8319	3.5829	2.4094	4.3341	4.3331		6.0449	4.8070	2.7833	5.6543	5.3884	1.3953	6.3977	5.5916	2.4198	4.9319	3.2777	3.3947	4.0084	4.6182	1.0855	6.8993	5.3760	3.8673	6.2813	6.2816	2.1507	7.4425	6.5893	3.4031
C12	3.8483	4.5007	2.4320	4.3260	4.6749	1.3986	4.8830	4.5011	2.7833	4.8075	6.0449		5.7609	5.7589	2.4132	5.6992	7.0326	1.3961	6.1292	6.9156	2.1511	4.9841	3.6265	3.8688	4.8337	6.4880	1.0841	6.4259	5.9951	3.3982	6.3266	8.0593	2.1563	7.0047	7.8760
C13	3.8484	4.5007	4.6756	2.4319	4.3257	4.5029	1.3985	4.8835	6.0452	2.7832	4.8070	5.7609		5.7612	7.0333	2.4132	5.6985	6.9170	1.3961	6.1289	3.6291	2.1512	4.9850	6.4879	3.8688	4.8327	5.9975	1.0841	6.4265	8.0597	3.3982	6.3258	7.8776	2.1563	7.0045
C14	3.8484	4.5006	4.3256	4.6757	2.4319	4.8809	4.5030	1.3985	4.8091	6.0455	2.7833	5.7589	5.7612		5.7004	7.0338	2.4132	6.1288	6.9175	1.3961	4.9807	3.6288	2.1512	4.8368	6.4883	3.8688	6.4230	5.9978	1.0841	6.3286	8.0603	3.3982	7.0043	7.8781	2.1563
C15	3.8192	3.9828	2.4354	4.9367	4.5122	2.7901	5.8945	4.5475	1.3953	5.3867	5.6543	2.4132	7.0333	5.7004		6.6132	6.6163	1.3982	7.3516	6.6411	3.8735	5.9684	3.9863	2.1511	5.0238	6.0015	3.3981	7.8475	6.0649	1.0840	7.1669	7.5414	2.1579	8.3488	7.5792
C16	3.8192	3.9835	4.5108	2.4354	4.9372	4.5471	2.7901	5.8946	5.6515	1.3953	5.3884	5.6992	2.4132	7.0338	6.6132		6.6151	6.6387	1.3982	7.3528	3.9878	3.8736	5.9678	5.9986	2.1510	5.0260	6.0643	3.3981	7.8477	7.5377	1.0840	7.1694	7.5766	2.1578	8.3503
C17	3.8193	3.9837	4.9372	4.5111	2.4354	5.8932	4.5460	2.7901	5.3899	5.6534	1.3953	7.0326	5.6985	2.4132	6.6163	6.6151		7.3529	6.6394	1.3982	5.9653	3.9845	3.8736	5.0290	6.0013	2.1511	7.8457	6.0628	3.3981	7.1713	7.5402	1.0840	8.3503	7.5774	2.1579
C18	4.3433	4.7584	2.8179	5.1589	5.1021	2.4244	5.9198	4.9425	2.4199	5.5909	6.3977	1.3961	6.9170	6.1288	1.3982	6.6387	7.3529		7.2411	7.2417	3.4020	5.9933	4.1371	3.4017	5.3828	6.8187	2.1543	7.6468	6.3502	2.1570	7.1934	8.3495	1.0837	8.1618	8.1738
C19	4.3433	4.7587	5.1017	2.8178	5.1591	4.9432	2.4244	5.9200	6.3964	2.4198	5.5916	6.1292	1.3961	6.9175	7.3516	1.3982	6.6394	7.2411		7.2418	4.1393	3.4021	5.9933	6.8171	3.4016	5.3835	6.3512	2.1543	7.6472	8.3477	2.1570	7.1944	8.1732	1.0837	8.1626
C20	4.3433	4.7588	5.1590	5.1019	2.8178	5.9179	4.9426	2.4244	5.5936	6.3975	2.4198	6.9156	6.1289	1.3961	6.6411	7.3528	1.3982	7.2417	7.2418		5.9896	4.1372	3.4021	5.3873	6.8187	3.4017	7.6442	6.3504	2.1542	7.1970	8.3494	2.1570	8.1625	8.1739	1.0837
H21	2.7812	3.6959	2.1542	2.6136	3.6377	1.0835	2.8392	3.6830	3.3946	3.2807	4.9319	2.1511	3.6291	4.9807	3.8735	3.9878	5.9653	3.4020	4.1393	5.9896		3.0498	3.0476	4.2926	3.7433	5.3246	2.4690	4.2770	5.3963	4.9575	4.8118	6.9506	4.2969	5.0336	6.9867
H22	2.7813	3.6952	3.6398	2.1541	2.6123	3.6858	1.0835	2.8398	4.9343	3.3946	3.2777	4.9841	2.1512	3.6288	5.9684	3.8736	3.9845	5.9933	3.4021	4.1372	3.0498		3.0523	5.3266	4.2925	3.7397	5.3998	2.4693	4.2775	6.9536	4.9575	4.8080	6.9906	4.2971	5.0314
H23	2.7812	3.6949	2.6122	3.6398	2.1542	2.8370	3.6870	1.0835	3.2798	4.9334	3.3947	3.6265	4.9850	2.1512	3.9863	5.9678	3.8736	4.1371	5.9933	3.4021	3.0476	3.0523		3.7432	5.3251	4.2925	4.2741	5.4013	2.4692	4.8105	6.9526	4.9576	5.0313	6.9907	4.2970
H24	2.7003	2.4128	2.1532	4.1074	3.2345	3.3931	5.2339	3.7620	1.0855	4.6156	4.0084	3.8688	6.4879	4.8368	2.1511	5.9986	5.0290	3.4017	6.8171	5.3873	4.2926	5.3266	3.7432		4.1729	4.1774	4.9529	7.3703	5.5103	2.4722	6.5904	5.8086	4.2978	7.8798	6.3541
H25	2.7002	2.4142	3.2317	2.1532	4.1082	3.7600	3.3931	5.2336	4.0038	1.0855	4.6182	4.8337	3.8688	6.4883	5.0238	2.1510	6.0013	5.3828	3.4016	6.8187	3.7433	4.2925	5.3251	4.1729		4.1766	5.5078	4.9528	7.3702	5.8029	2.4722	6.5939	6.3493	4.2977	7.8816
H26	2.7002	2.4144	4.1081	3.2319	2.1532	5.2332	3.7585	3.3931	4.6185	4.0062	1.0855	6.4880	4.8327	3.8688	6.0015	5.0260	2.1511	6.8187	5.3835	3.4017	5.3246	3.7397	4.2925	4.1774	4.1766		7.3696	5.5060	4.9529	6.5942	5.8058	2.4725	7.8815	6.3501	4.2978
H27	4.7166	5.4433	3.4092	4.9536	5.5119	2.1514	5.3054	5.2268	3.8673	5.3773	6.8993	1.0841	5.9975	6.4230	3.3981	6.0643	7.8457	2.1543	6.3512	7.6442	2.4690	5.3998	4.2741	4.9529	5.5078	7.3696		6.5507	6.5472	4.2981	6.6587	8.8891	2.4859	7.1181	8.5699
H28	4.7168	5.4432	5.5132	3.4092	4.9532	5.2293	2.1513	5.3060	6.9004	3.8673	5.3760	6.4259	1.0841	5.9978	7.8475	3.3981	6.0628	7.6468	2.1543	6.3504	4.2770	2.4693	5.4013	7.3703	4.9528	5.5060	6.5507		6.5515	8.8907	4.2981	6.6567	8.5728	2.4859	7.1173
H29	4.7167	5.4430	4.9530	5.5133	3.4091	5.3031	5.2297	2.1513	5.3784	6.9004	3.8673	5.9951	6.4265	1.0841	6.0649	7.8477	3.3981	6.3502	7.6472	2.1542	5.3963	4.2775	2.4692	5.5103	7.3702	4.9529	6.5472	6.5515		6.6601	8.8908	4.2980	7.1170	8.5733	2.4858
H30	4.6739	4.6691	3.4132	5.8830	5.2644	3.8740	6.8963	5.2973	2.1506	6.2792	6.2813	3.3982	8.0597	6.3286	1.0840	7.5377	7.1713	2.1570	8.3477	7.1970	4.9575	6.9536	4.8105	2.4722	5.8029	6.5942	4.2981	8.8907	6.6601		8.0332	8.0384	2.4888	9.3498	8.0785
H31	4.6739	4.6701	5.2625	3.4133	5.8837	5.2963	3.8741	6.8962	6.2776	2.1507	6.2816	6.3266	3.3982	8.0603	7.1669	1.0840	7.5402	7.1934	2.1570	8.3494	4.8118	4.9575	6.9526	6.5904	2.4722	5.8058	6.6587	4.2981	8.8908	8.0332		8.0366	8.0745	2.4887	9.3518
H32	4.6741	4.6704	5.8838	5.2629	3.4133	6.8951	5.2950	3.8741	6.2829	6.2801	2.1507	8.0593	6.3258	3.3982	7.5414	7.1694	1.0840	8.3495	7.1944	2.1570	6.9506	4.8080	4.9576	5.8086	6.5939	2.4725	8.8891	6.6567	4.2980	8.0384	8.0366		9.3518	8.0756	2.4887
H33	5.4269	5.8190	3.9016	6.2123	6.1480	3.4073	6.9337	5.8928	3.4031	6.5885	7.4425	2.1563	7.8776	7.0043	2.1579	7.5766	8.3503	1.0837	8.1732	8.1625	4.2969	6.9906	5.0313	4.2978	6.3493	7.8815	2.4859	8.5728	7.1170	2.4888	8.0745	9.3518		9.0502	9.0509
H34	5.4269	5.8194	6.1476	3.9015	6.2124	5.8935	3.4073	6.9340	7.4411	3.4031	6.5893	7.0047	2.1563	7.8781	8.3488	2.1578	7.5774	8.1618	1.0837	8.1739	5.0336	4.2971	6.9907	7.8798	4.2977	6.3501	7.1181	2.4859	8.5733	9.3498	2.4887	8.0756	9.0502		9.0511
H35	5.4269	5.8194	6.2123	6.1479	3.9015	6.9317	5.8929	3.4072	6.5913	7.4424	3.4031	7.8760	7.0045	2.1563	7.5792	8.3503	2.1579	8.1738	8.1626	1.0837	6.9867	5.0314	4.2970	6.3541	7.8816	4.2978	8.5699	7.1173	2.4858	8.0785	9.3518	2.4887	9.0509	9.0511

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.555	C1	C3	C9	118.920
C1	C4	C7	122.564	C1	C4	C10	118.911
C1	C5	C8	122.556	C1	C5	C11	118.917
H2	C1	C3	106.140	H2	C1	C4	106.157
H2	C1	C5	106.162	C3	C1	C4	112.574
C3	C1	C5	112.581	C3	C6	C12	120.655
C3	C6	H21	119.741	C3	C9	C15	120.995
C3	C9	H24	119.285	C4	C1	C5	112.573
C4	C7	C13	120.653	C4	C7	H22	119.727
C4	C10	C16	120.997	C4	C10	H25	119.285
C5	C8	C14	120.651	C5	C8	H23	119.734
C5	C11	C17	120.994	C5	C11	H26	119.275
C6	C3	C9	118.509	C6	C12	C18	120.343
C6	C12	H27	119.586	C7	C4	C10	118.508
C7	C13	C19	120.344	C7	C13	H28	119.587
C8	C5	C11	118.512	C8	C14	C20	120.345
C8	C14	H29	119.587	C9	C15	C18	120.048
C9	C15	H30	119.799	C10	C16	C19	120.045
C10	C16	H31	119.804	C11	C17	C20	120.044
C11	C17	H32	119.807	C12	C5	H21	26.417
C12	C18	C15	119.449	C12	C18	H33	120.293
C13	C7	H22	119.618	C13	C19	C16	119.451
C13	C19	H34	120.293	C14	C8	H23	119.614
C14	C20	C17	119.453	C14	C20	H35	120.290
C15	C9	H24	119.719	C15	C18	H33	120.257
C16	C10	H25	119.717	C16	C19	H34	120.255
C17	C11	H26	119.730	C17	C20	H35	120.256
C18	C12	H27	120.069	C18	C15	H30	120.153
C19	C13	H28	120.068	C19	C16	H31	120.152
C20	C14	H29	120.068	C20	C17	H32	120.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/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
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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
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All results from a given calculation for C19H16 (Triphenylmethane)

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

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)