CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-731.420285
Energy at 298.15K
HF Energy	-728.872739
Nuclear repulsion energy	1282.185301

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 MP2=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3086	2.75
2	A	3237	3077	19.85
3	A	3229	3069	16.38
4	A	3219	3059	0.01
5	A	3208	3049	4.96
6	A	3060	2908	9.85
7	A	1657	1575	0.05
8	A	1635	1554	1.60
9	A	1519	1444	1.45
10	A	1491	1417	2.80
11	A	1464	1391	9.62
12	A	1327	1261	2.73
13	A	1202	1143	0.36
14	A	1195	1136	0.26
15	A	1172	1114	0.02
16	A	1103	1048	11.08
17	A	1050	998	0.08
18	A	1010	960	0.13
19	A	957	910	0.03
20	A	952	905	0.01
21	A	914	868	0.36
22	A	856	813	0.00
23	A	828	787	1.71
24	A	737	700	39.31
25	A	681	647	12.34
26	A	633	601	0.03
27	A	612	582	0.40
28	A	466	443	2.63
29	A	404	384	0.04
30	A	272	259	0.11
31	A	215	204	0.34
32	A	81	77	0.27
33	A	46	44	0.01
34	E	3247	3086	24.55
34	E	3247	3086	24.55
35	E	3237	3077	11.72
35	E	3237	3077	11.72
36	E	3229	3069	4.39
36	E	3229	3069	4.39
37	E	3219	3059	0.02
37	E	3219	3059	0.02
38	E	3208	3049	4.53
38	E	3208	3049	4.53
39	E	1653	1571	7.61
39	E	1653	1571	7.61
40	E	1639	1558	0.52
40	E	1639	1558	0.52
41	E	1521	1446	18.67
41	E	1521	1446	18.67
42	E	1493	1419	0.01
42	E	1493	1419	0.01
43	E	1475	1402	7.02
43	E	1475	1402	7.02
44	E	1344	1277	0.15
44	E	1344	1277	0.15
45	E	1290	1226	3.43
45	E	1290	1226	3.43
46	E	1220	1160	1.03
46	E	1220	1160	1.03
47	E	1194	1135	2.24
47	E	1194	1135	2.24
48	E	1172	1114	0.04
48	E	1172	1114	0.04
49	E	1099	1045	0.50
49	E	1099	1045	0.50
50	E	1053	1000	7.08
50	E	1053	1000	7.08
51	E	1009	959	2.44
51	E	1009	959	2.44
52	E	956	909	0.13
52	E	956	909	0.13
53	E	952	904	0.01
53	E	952	904	0.01
54	E	911	866	1.58
54	E	911	866	1.58
55	E	876	832	1.02
55	E	876	832	1.02
56	E	853	811	0.02
56	E	853	811	0.02
57	E	750	713	40.21
57	E	750	713	40.21
58	E	665	632	21.61
58	E	665	632	21.61
59	E	620	589	0.92
59	E	620	589	0.92
60	E	595	565	6.94
60	E	595	565	6.94
61	E	492	468	3.05
61	E	492	468	3.05
62	E	400	380	0.15
62	E	400	380	0.15
63	E	297	282	0.58
63	E	297	282	0.58
64	E	231	220	0.43
64	E	231	220	0.43
65	E	61	58	0.14
65	E	61	58	0.14
66	E	26	25	0.03
66	E	26	25	0.03

Unscaled Zero Point Vibrational Energy (zpe) 63827.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 60661.4 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 MP2=FULL/cc-pVDZ

A	B	C
0.01303	0.01303	0.00763

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.821
H2	0.000	0.000	1.928
C3	0.000	1.456	0.378
C4	1.261	-0.728	0.378
C5	-1.261	-0.728	0.378
C6	0.718	1.895	-0.751
C7	1.282	-1.569	-0.751
C8	-1.999	-0.326	-0.751
C9	-0.789	2.386	1.085
C10	2.461	-0.510	1.085
C11	-1.672	-1.876	1.085
C12	0.644	3.236	-1.165
C13	2.480	-2.176	-1.165
C14	-3.124	-1.060	-1.165
C15	-0.859	3.726	0.677
C16	3.656	-1.119	0.677
C17	-2.797	-2.607	0.677
C18	-0.143	4.155	-0.454
C19	3.670	-1.954	-0.454
C20	-3.527	-2.201	-0.454
H21	1.343	1.185	-1.302
H22	0.355	-1.755	-1.302
H23	-1.698	0.570	-1.302
H24	-1.355	2.050	1.962
H25	2.452	0.148	1.962
H26	-1.098	-2.198	1.962
H27	1.209	3.563	-2.043
H28	2.481	-2.828	-2.043
H29	-3.690	-0.734	-2.043
H30	-1.472	4.436	1.241
H31	4.578	-0.943	1.241
H32	-3.106	-3.493	1.241
H33	-0.195	5.200	-0.774
H34	4.601	-2.431	-0.774
H35	-4.406	-2.768	-0.774

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		1.1064	1.5220	1.5220	1.5220	2.5644	2.5644	2.5644	2.5269	2.5269	2.5269	3.8508	3.8508	3.8508	3.8265	3.8265	3.8265	4.3486	4.3486	4.3486	2.7776	2.7776	2.7776	2.7084	2.7084	2.7084	4.7287	4.7287	4.7287	4.6927	4.6927	4.6927	5.4426	5.4426	5.4426
H2	1.1064		2.1263	2.1263	2.1263	3.3585	3.3585	3.3585	2.6507	2.6507	2.6507	4.5219	4.5219	4.5219	4.0231	4.0231	4.0231	4.7912	4.7912	4.7912	3.6929	3.6929	3.6929	2.4570	2.4570	2.4570	5.4703	5.4703	5.4703	4.7240	4.7240	4.7240	5.8632	5.8632	5.8632
C3	1.5220	2.1263		2.5221	2.5221	1.4079	3.4739	2.9066	1.4095	3.2279	3.7947	2.4419	4.6607	4.2979	2.4453	4.4820	4.9420	2.8278	5.0781	5.1486	2.1677	3.6418	2.5476	2.1664	3.1985	4.1308	3.4298	5.5115	4.9272	3.4338	5.2399	5.9061	3.9219	6.1323	6.2119
C4	1.5220	2.1263	2.5221		2.5221	2.9066	1.4079	3.4739	3.7947	1.4095	3.2279	4.2979	2.4419	4.6607	4.9420	2.4453	4.4820	5.1486	2.8278	5.0781	2.5476	2.1677	3.6418	4.1308	2.1664	3.1985	4.9272	3.4298	5.5115	5.9061	3.4338	5.2399	6.2119	3.9219	6.1323
C5	1.5220	2.1263	2.5221	2.5221		3.4739	2.9066	1.4079	3.2279	3.7947	1.4095	4.6607	4.2979	2.4419	4.4820	4.9420	2.4453	5.0781	5.1486	2.8278	3.6418	2.5476	2.1677	3.1985	4.1308	2.1664	5.5115	4.9272	3.4298	5.2399	5.9061	3.4338	6.1323	6.2119	3.9219
C6	2.5644	3.3585	1.4079	2.9066	3.4739		3.5089	3.5089	2.4253	3.4914	4.8269	1.4054	4.4548	4.8640	2.8070	4.4447	5.8870	2.4369	4.8593	5.9058	1.0942	3.7090	2.8091	3.4168	3.6627	5.2345	2.1667	5.2044	5.2920	3.9015	5.1886	6.8999	3.4289	5.8130	6.9277
C7	2.5644	3.3585	3.4739	1.4079	2.9066	3.5089		3.5089	4.8269	2.4253	3.4914	4.8640	1.4054	4.4548	5.8870	2.8070	4.4447	5.9058	2.4369	4.8593	2.8091	1.0942	3.7090	5.2345	3.4168	3.6627	5.2920	2.1667	5.2044	6.8999	3.9015	5.1886	6.9277	3.4289	5.8130
C8	2.5644	3.3585	2.9066	3.4739	1.4079	3.5089	3.5089		3.4914	4.8269	2.4253	4.4548	4.8640	1.4054	4.4447	5.8870	2.8070	4.8593	5.9058	2.4369	3.7090	2.8091	1.0942	3.6627	5.2345	3.4168	5.2044	5.2920	2.1667	5.1886	6.8999	3.9015	5.8130	6.9277	3.4289
C9	2.5269	2.6507	1.4095	3.7947	3.2279	2.4253	4.8269	3.4914		4.3528	4.3528	2.7996	6.0463	4.7316	1.4024	5.6756	5.3973	2.4319	6.4096	5.5593	3.4180	4.9150	3.1336	1.0960	4.0351	4.6772	3.8941	6.9043	5.2855	2.1664	6.3175	6.3207	3.4245	7.4640	6.5655
C10	2.5269	2.6507	3.2279	1.4095	3.7947	3.4914	2.4253	4.8269	4.3528		4.3528	4.7316	2.7996	6.0463	5.3973	1.4024	5.6756	5.5593	2.4319	6.4096	3.1336	3.4180	4.9150	4.6772	1.0960	4.0351	5.2855	3.8941	6.9043	6.3207	2.1664	6.3175	6.5655	3.4245	7.4640
C11	2.5269	2.6507	3.7947	3.2279	1.4095	4.8269	3.4914	2.4253	4.3528	4.3528		6.0463	4.7316	2.7996	5.6756	5.3973	1.4024	6.4096	5.5593	2.4319	4.9150	3.1336	3.4180	4.0351	4.6772	1.0960	6.9043	5.2855	3.8941	6.3175	6.3207	2.1664	7.4640	6.5655	3.4245
C12	3.8508	4.5219	2.4419	4.2979	4.6607	1.4054	4.8640	4.4548	2.7996	4.7316	6.0463		5.7144	5.7144	2.4276	5.6057	7.0266	1.4038	6.0488	6.8895	2.1704	5.0013	3.5510	3.8955	4.7510	6.5062	1.0945	6.3967	5.9428	3.4217	6.2227	8.0699	2.1713	6.9223	7.8554
C13	3.8508	4.5219	4.6607	2.4419	4.2979	4.4548	1.4054	4.8640	6.0463	2.7996	4.7316	5.7144		5.7144	7.0266	2.4276	5.6057	6.8895	1.4038	6.0488	3.5510	2.1704	5.0013	6.5062	3.8955	4.7510	5.9428	1.0945	6.3967	8.0699	3.4217	6.2227	7.8554	2.1713	6.9223
C14	3.8508	4.5219	4.2979	4.6607	2.4419	4.8640	4.4548	1.4054	4.7316	6.0463	2.7996	5.7144	5.7144		5.6057	7.0266	2.4276	6.0488	6.8895	1.4038	5.0013	3.5510	2.1704	4.7510	6.5062	3.8955	6.3967	5.9428	1.0945	6.2227	8.0699	3.4217	6.9223	7.8554	2.1713
C15	3.8265	4.0231	2.4453	4.9420	4.4820	2.8070	5.8870	4.4447	1.4024	5.3973	5.6756	2.4276	7.0266	5.6057		6.6229	6.6229	1.4056	7.3519	6.5973	3.9012	5.9527	3.8180	2.1691	5.0414	6.0662	3.4213	7.8432	5.9416	1.0945	7.1890	7.5811	2.1726	8.3563	7.5406
C16	3.8265	4.0231	4.4820	2.4453	4.9420	4.4447	2.8070	5.8870	5.6756	1.4024	5.3973	5.6057	2.4276	7.0266	6.6229		6.6229	6.5973	1.4056	7.3519	3.8180	3.9012	5.9527	6.0662	2.1691	5.0414	5.9416	3.4213	7.8432	7.5811	1.0945	7.1889	7.5406	2.1726	8.3563
C17	3.8265	4.0231	4.9420	4.4820	2.4453	5.8870	4.4447	2.8070	5.3973	5.6756	1.4024	7.0266	5.6057	2.4276	6.6229	6.6229		7.3519	6.5973	1.4056	5.9527	3.8180	3.9012	5.0414	6.0662	2.1691	7.8432	5.9416	3.4213	7.1890	7.5811	1.0945	8.3563	7.5406	2.1726
C18	4.3486	4.7912	2.8278	5.1486	5.0781	2.4369	5.9058	4.8593	2.4319	5.5593	6.4096	1.4038	6.8895	6.0488	1.4056	6.5973	7.3519		7.2009	7.2009	3.4272	5.9917	3.9985	3.4254	5.3499	6.8632	2.1694	7.6275	6.2459	2.1720	7.1518	8.3749	1.0941	8.1230	8.1369
C19	4.3486	4.7912	5.0781	2.8278	5.1486	4.8593	2.4369	5.9058	6.4096	2.4319	5.5593	6.0488	1.4038	6.8895	7.3519	1.4056	6.5973	7.2009		7.2009	3.9985	3.4272	5.9917	6.8632	3.4254	5.3499	6.2459	2.1694	7.6275	8.3749	2.1720	7.1518	8.1369	1.0941	8.1230
C20	4.3486	4.7912	5.1486	5.0781	2.8278	5.9058	4.8593	2.4369	5.5593	6.4096	2.4319	6.8895	6.0488	1.4038	6.5973	7.3519	1.4056	7.2009	7.2009		5.9917	3.9985	3.4272	5.3499	6.8632	3.4254	7.6275	6.2459	2.1694	7.1518	8.3749	2.1720	8.1230	8.1369	1.0941
H21	2.7776	3.6929	2.1677	2.5476	3.6418	1.0942	2.8091	3.7090	3.4180	3.1336	4.9150	2.1704	3.5510	5.0013	3.9012	3.8180	5.9527	3.4272	3.9985	5.9917		3.1020	3.1021	4.3209	3.5993	5.2962	2.4939	4.2374	5.4369	4.9956	4.6327	6.9382	4.3311	4.8961	6.9968
H22	2.7776	3.6929	3.6418	2.1677	2.5476	3.7090	1.0942	2.8091	4.9150	3.4180	3.1336	5.0013	2.1704	3.5510	5.9527	3.9012	3.8180	5.9917	3.4272	3.9985	3.1020		3.1021	5.2962	4.3209	3.5993	5.4369	2.4939	4.2374	6.9382	4.9956	4.6327	6.9968	4.3311	4.8961
H23	2.7776	3.6929	2.5476	3.6418	2.1677	2.8091	3.7090	1.0942	3.1336	4.9150	3.4180	3.5510	5.0013	2.1704	3.8180	5.9527	3.9012	3.9985	5.9917	3.4272	3.1021	3.1021		3.5993	5.2962	4.3209	4.2374	5.4369	2.4939	4.6327	6.9382	4.9956	4.8961	6.9968	4.3311
H24	2.7084	2.4570	2.1664	4.1308	3.1985	3.4168	5.2345	3.6627	1.0960	4.6772	4.0351	3.8955	6.5062	4.7510	2.1691	6.0662	5.0414	3.4254	6.8632	5.3499	4.3209	5.2962	3.5993		4.2553	4.2553	4.9900	7.3853	5.4074	2.4955	6.6834	5.8569	4.3305	7.9389	6.3251
H25	2.7084	2.4570	3.1985	2.1664	4.1308	3.6627	3.4168	5.2345	4.0351	1.0960	4.6772	4.7510	3.8955	6.5062	5.0414	2.1691	6.0662	5.3499	3.4254	6.8632	3.5993	4.3209	5.2962	4.2553		4.2553	5.4074	4.9900	7.3853	5.8569	2.4955	6.6834	6.3251	4.3305	7.9389
H26	2.7084	2.4570	4.1308	3.1985	2.1664	5.2345	3.6627	3.4168	4.6772	4.0351	1.0960	6.5062	4.7510	3.8955	6.0662	5.0414	2.1691	6.8632	5.3499	3.4254	5.2962	3.5993	4.3209	4.2553	4.2553		7.3853	5.4074	4.9900	6.6834	5.8569	2.4955	7.9389	6.3251	4.3305
H27	4.7287	5.4703	3.4298	4.9272	5.5115	2.1667	5.2920	5.2044	3.8941	5.2855	6.9043	1.0945	5.9428	6.3967	3.4213	5.9416	7.8432	2.1694	6.2459	7.6275	2.4939	5.4369	4.2374	4.9900	5.4074	7.3853		6.5163	6.5163	4.3289	6.5144	8.8986	2.5024	7.0028	8.5570
H28	4.7287	5.4703	5.5115	3.4298	4.9272	5.2044	2.1667	5.2920	6.9043	3.8941	5.2855	6.3967	1.0945	5.9428	7.8432	3.4213	5.9416	7.6275	2.1694	6.2459	4.2374	2.4939	5.4369	7.3853	4.9900	5.4074	6.5163		6.5163	8.8986	4.3289	6.5144	8.5570	2.5024	7.0028
H29	4.7287	5.4703	4.9272	5.5115	3.4298	5.2920	5.2044	2.1667	5.2855	6.9043	3.8941	5.9428	6.3967	1.0945	5.9416	7.8432	3.4213	6.2459	7.6275	2.1694	5.4369	4.2374	2.4939	5.4074	7.3853	4.9900	6.5163	6.5163		6.5144	8.8986	4.3289	7.0028	8.5570	2.5024
H30	4.6927	4.7240	3.4338	5.9061	5.2399	3.9015	6.8999	5.1886	2.1664	6.3207	6.3175	3.4217	8.0699	6.2227	1.0945	7.5811	7.1890	2.1720	8.3749	7.1518	4.9956	6.9382	4.6327	2.4955	5.8569	6.6834	4.3289	8.8986	6.5144		8.0953	8.0953	2.5053	9.3860	8.0358
H31	4.6927	4.7240	5.2399	3.4338	5.9061	5.1886	3.9015	6.8999	6.3175	2.1664	6.3207	6.2227	3.4217	8.0699	7.1890	1.0945	7.5811	7.1518	2.1720	8.3749	4.6327	4.9956	6.9382	6.6834	2.4955	5.8569	6.5144	4.3289	8.8986	8.0953		8.0953	8.0358	2.5053	9.3860
H32	4.6927	4.7240	5.9061	5.2399	3.4338	6.8999	5.1886	3.9015	6.3207	6.3175	2.1664	8.0699	6.2227	3.4217	7.5811	7.1889	1.0945	8.3749	7.1518	2.1720	6.9382	4.6327	4.9956	5.8569	6.6834	2.4955	8.8986	6.5144	4.3289	8.0953	8.0953		9.3860	8.0358	2.5053
H33	5.4426	5.8632	3.9219	6.2119	6.1323	3.4289	6.9277	5.8130	3.4245	6.5655	7.4640	2.1713	7.8554	6.9223	2.1726	7.5406	8.3563	1.0941	8.1369	8.1230	4.3311	6.9968	4.8961	4.3305	6.3251	7.9389	2.5024	8.5570	7.0028	2.5053	8.0358	9.3860		9.0127	9.0127
H34	5.4426	5.8632	6.1323	3.9219	6.2119	5.8130	3.4289	6.9277	7.4640	3.4245	6.5655	6.9223	2.1713	7.8554	8.3563	2.1726	7.5406	8.1230	1.0941	8.1369	4.8961	4.3311	6.9968	7.9389	4.3305	6.3251	7.0028	2.5024	8.5570	9.3860	2.5053	8.0358	9.0127		9.0127
H35	5.4426	5.8632	6.2119	6.1323	3.9219	6.9277	5.8130	3.4289	6.5655	7.4640	3.4245	7.8554	6.9223	2.1713	7.5406	8.3563	2.1726	8.1369	8.1230	1.0941	6.9968	4.8961	4.3311	6.3251	7.9389	4.3305	8.5570	7.0028	2.5024	8.0358	9.3860	2.5053	9.0127	9.0127

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.097	C1	C3	C9	119.028
C1	C4	C7	122.097	C1	C4	C10	119.028
C1	C5	C8	122.097	C1	C5	C11	119.028
H2	C1	C3	106.922	H2	C1	C4	106.922
H2	C1	C5	106.922	C3	C1	C4	111.895
C3	C1	C5	111.895	C3	C6	C12	120.447
C3	C6	H21	119.546	C3	C9	C15	120.832
C3	C9	H24	119.163	C4	C1	C5	111.895
C4	C7	C13	120.447	C4	C7	H22	119.546
C4	C10	C16	120.831	C4	C10	H25	119.163
C5	C8	C14	120.447	C5	C8	H23	119.546
C5	C11	C17	120.832	C5	C11	H26	119.163
C6	C3	C9	118.816	C6	C12	C18	120.335
C6	C12	H27	119.639	C7	C4	C10	118.816
C7	C13	C19	120.335	C7	C13	H28	119.639
C8	C5	C11	118.816	C8	C14	C20	120.335
C8	C14	H29	119.639	C9	C15	C18	120.010
C9	C15	H30	119.865	C10	C16	C19	120.010
C10	C16	H31	119.865	C11	C17	C20	120.010
C11	C17	H32	119.865	C12	C5	H21	26.897
C12	C18	C15	119.560	C12	C18	H33	120.235
C13	C7	H22	120.005	C13	C19	C16	119.560
C13	C19	H34	120.235	C14	C8	H23	120.005
C14	C20	C17	119.560	C14	C20	H35	120.235
C15	C9	H24	120.005	C15	C18	H33	120.204
C16	C10	H25	120.005	C16	C19	H34	120.204
C17	C11	H26	120.005	C17	C20	H35	120.204
C18	C12	H27	120.026	C18	C15	H30	120.125
C19	C13	H28	120.026	C19	C16	H31	120.125
C20	C14	H29	120.026	C20	C17	H32	120.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/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
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All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)