CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-730.217513
Energy at 298.15K
HF Energy	-728.603724
Nuclear repulsion energy	1265.094261

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3093	5.97
2	A	3188	3077	50.65
3	A	3176	3066	28.84
4	A	3161	3051	0.02
5	A	3150	3041	7.68
6	A	3021	2916	14.72
7	A	1609	1553	0.00
8	A	1588	1533	2.48
9	A	1504	1451	1.30
10	A	1456	1406	11.66
11	A	1374	1327	0.48
12	A	1349	1303	2.94
13	A	1224	1182	0.60
14	A	1198	1157	0.10
15	A	1183	1142	0.13
16	A	1098	1060	14.51
17	A	1035	1000	0.10
18	A	998	963	0.10
19	A	889	858	0.01
20	A	886	856	0.78
21	A	864	834	1.51
22	A	815	787	0.57
23	A	809	781	0.17
24	A	713	688	42.31
25	A	670	647	51.60
26	A	647	624	0.20
27	A	623	601	1.01
28	A	454	438	5.19
29	A	396	382	0.07
30	A	266	257	0.11
31	A	210	203	0.53
32	A	83	80	0.42
33	A	49	47	0.02
34	E	3203	3092	43.91
34	E	3203	3092	43.91
35	E	3187	3076	34.95
35	E	3187	3076	34.95
36	E	3176	3066	12.94
36	E	3176	3066	12.94
37	E	3160	3051	0.02
37	E	3160	3051	0.02
38	E	3150	3041	7.33
38	E	3150	3041	7.33
39	E	1605	1549	11.35
39	E	1605	1549	11.35
40	E	1593	1538	0.28
40	E	1593	1538	0.28
41	E	1504	1452	22.77
41	E	1504	1452	22.77
42	E	1464	1414	5.33
42	E	1464	1414	5.33
43	E	1385	1337	0.41
43	E	1385	1337	0.41
44	E	1374	1326	0.51
44	E	1374	1326	0.51
45	E	1295	1250	1.72
45	E	1295	1250	1.72
46	E	1223	1181	1.62
46	E	1223	1181	1.62
47	E	1220	1178	0.21
47	E	1220	1178	0.21
48	E	1198	1157	0.01
48	E	1198	1157	0.01
49	E	1091	1053	0.91
49	E	1091	1053	0.91
50	E	1036	1000	11.33
50	E	1036	1000	11.33
51	E	1005	970	0.15
51	E	1005	970	0.15
52	E	887	856	0.66
52	E	887	856	0.66
53	E	881	850	0.09
53	E	881	850	0.09
54	E	869	839	3.14
54	E	869	839	3.14
55	E	840	811	0.68
55	E	840	811	0.68
56	E	805	777	0.06
56	E	805	777	0.06
57	E	728	703	43.64
57	E	728	703	43.64
58	E	662	639	54.62
58	E	662	639	54.62
59	E	628	607	1.48
59	E	628	607	1.48
60	E	607	586	13.43
60	E	607	586	13.43
61	E	485	468	8.21
61	E	485	468	8.21
62	E	394	380	0.18
62	E	394	380	0.18
63	E	295	285	0.52
63	E	295	285	0.52
64	E	228	220	0.53
64	E	228	220	0.53
65	E	61	59	0.26
65	E	61	59	0.26
66	E	33	32	0.03
66	E	33	32	0.03

Unscaled Zero Point Vibrational Energy (zpe) 62717.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 60541.4 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/SDD

A	B	C
0.01266	0.01266	0.00741

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

Geometric Data calculated at MP2/SDD

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.829
H2	0.000	0.000	1.939
C3	0.000	1.478	0.377
C4	1.280	-0.739	0.377
C5	-1.280	-0.739	0.377
C6	0.725	1.919	-0.770
C7	1.300	-1.588	-0.770
C8	-2.025	-0.331	-0.770
C9	-0.788	2.423	1.104
C10	2.492	-0.529	1.104
C11	-1.704	-1.894	1.104
C12	0.659	3.281	-1.184
C13	2.512	-2.211	-1.184
C14	-3.171	-1.070	-1.184
C15	-0.851	3.784	0.696
C16	3.702	-1.155	0.696
C17	-2.851	-2.629	0.696
C18	-0.127	4.218	-0.453
C19	3.716	-1.999	-0.453
C20	-3.589	-2.219	-0.453
H21	1.337	1.207	-1.332
H22	0.377	-1.761	-1.332
H23	-1.713	0.554	-1.332
H24	-1.352	2.085	1.981
H25	2.481	0.129	1.981
H26	-1.129	-2.213	1.981
H27	1.221	3.608	-2.065
H28	2.514	-2.861	-2.065
H29	-3.735	-0.747	-2.065
H30	-1.455	4.497	1.266
H31	4.622	-0.988	1.266
H32	-3.167	-3.509	1.266
H33	-0.173	5.265	-0.770
H34	4.646	-2.482	-0.770
H35	-4.473	-2.783	-0.770

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		1.1103	1.5460	1.5460	1.5460	2.6013	2.6013	2.6013	2.5627	2.5627	2.5627	3.9056	3.9056	3.9056	3.8804	3.8804	3.8804	4.4104	4.4104	4.4104	2.8127	2.8127	2.8127	2.7390	2.7390	2.7390	4.7835	4.7835	4.7835	4.7469	4.7469	4.7469	5.5050	5.5050	5.5050
H2	1.1103		2.1510	2.1510	2.1510	3.3986	3.3986	3.3986	2.6813	2.6813	2.6813	4.5778	4.5778	4.5778	4.0725	4.0725	4.0725	4.8509	4.8509	4.8509	3.7340	3.7340	3.7340	2.4852	2.4852	2.4852	5.5264	5.5264	5.5264	4.7744	4.7744	4.7744	5.9235	5.9235	5.9235
C3	1.5460	2.1510		2.5608	2.5608	1.4269	3.5224	2.9482	1.4289	3.2819	3.8479	2.4741	4.7290	4.3576	2.4779	4.5544	5.0102	2.8653	5.1568	5.2195	2.1864	3.6817	2.5903	2.1840	3.2486	4.1808	3.4624	5.5782	4.9863	3.4671	5.3143	5.9745	3.9601	6.2121	6.2832
C4	1.5460	2.1510	2.5608		2.5608	2.9482	1.4269	3.5224	3.8479	1.4289	3.2819	4.3576	2.4741	4.7290	5.0102	2.4780	4.5544	5.2195	2.8653	5.1568	2.5903	2.1864	3.6817	4.1808	2.1840	3.2486	4.9863	3.4624	5.5782	5.9745	3.4671	5.3143	6.2832	3.9601	6.2121
C5	1.5460	2.1510	2.5608	2.5608		3.5224	2.9482	1.4269	3.2819	3.8479	1.4289	4.7290	4.3576	2.4741	4.5544	5.0102	2.4779	5.1568	5.2195	2.8653	3.6817	2.5903	2.1864	3.2486	4.1808	2.1840	5.5782	4.9863	3.4624	5.3143	5.9745	3.4671	6.2121	6.2832	3.9601
C6	2.6013	3.3986	1.4269	2.9482	3.5224		3.5540	3.5540	2.4610	3.5537	4.8946	1.4251	4.5197	4.9288	2.8480	4.5234	5.9690	2.4719	4.9395	5.9870	1.0941	3.7391	2.8508	3.4516	3.7228	5.2999	2.1848	5.2659	5.3552	3.9429	5.2713	6.9831	3.4643	5.8947	7.0095
C7	2.6013	3.3986	3.5224	1.4269	2.9482	3.5540		3.5540	4.8946	2.4610	3.5537	4.9288	1.4251	4.5197	5.9690	2.8480	4.5234	5.9870	2.4719	4.9395	2.8508	1.0941	3.7391	5.2999	3.4516	3.7228	5.3552	2.1848	5.2659	6.9831	3.9429	5.2713	7.0095	3.4643	5.8947
C8	2.6013	3.3986	2.9482	3.5224	1.4269	3.5540	3.5540		3.5537	4.8946	2.4610	4.5197	4.9288	1.4251	4.5234	5.9690	2.8480	4.9395	5.9870	2.4719	3.7391	2.8508	1.0941	3.7228	5.2999	3.4516	5.2659	5.3552	2.1848	5.2713	6.9831	3.9429	5.8947	7.0095	3.4643
C9	2.5627	2.6813	1.4289	3.8479	3.2819	2.4610	4.8946	3.5537		4.4131	4.4131	2.8400	6.1323	4.8080	1.4218	5.7557	5.4722	2.4666	6.5014	5.6410	3.4536	4.9794	3.2066	1.0965	4.0892	4.7310	3.9349	6.9906	5.3641	2.1849	6.3980	6.3931	3.4591	7.5567	6.6474
C10	2.5627	2.6813	3.2819	1.4289	3.8479	3.5537	2.4610	4.8946	4.4131		4.4131	4.8080	2.8400	6.1323	5.4722	1.4218	5.7557	5.6410	2.4666	6.5014	3.2066	3.4536	4.9794	4.7310	1.0965	4.0892	5.3641	3.9349	6.9906	6.3931	2.1849	6.3980	6.6474	3.4591	7.5567
C11	2.5627	2.6813	3.8479	3.2819	1.4289	4.8946	3.5537	2.4610	4.4131	4.4131		6.1323	4.8080	2.8400	5.7557	5.4722	1.4218	6.5014	5.6410	2.4666	4.9794	3.2066	3.4536	4.0892	4.7310	1.0965	6.9906	5.3641	3.9349	6.3980	6.3931	2.1849	7.5567	6.6474	3.4591
C12	3.9056	4.5778	2.4741	4.3576	4.7290	1.4251	4.9288	4.5197	2.8400	4.8080	6.1323		5.7972	5.7972	2.4633	5.6988	7.1267	1.4242	6.1453	6.9883	2.1877	5.0524	3.6177	3.9364	4.8248	6.5886	1.0950	6.4769	6.0255	3.4569	6.3200	8.1700	2.1906	7.0208	7.9550
C13	3.9056	4.5778	4.7290	2.4741	4.3576	4.5197	1.4251	4.9288	6.1323	2.8400	4.8080	5.7972		5.7972	7.1267	2.4633	5.6988	6.9883	1.4242	6.1453	3.6177	2.1877	5.0524	6.5886	3.9364	4.8248	6.0255	1.0950	6.4769	8.1700	3.4569	6.3200	7.9550	2.1906	7.0208
C14	3.9056	4.5778	4.3576	4.7290	2.4741	4.9288	4.5197	1.4251	4.8080	6.1323	2.8400	5.7972	5.7972		5.6988	7.1267	2.4633	6.1453	6.9883	1.4242	5.0524	3.6177	2.1877	4.8248	6.5886	3.9364	6.4769	6.0255	1.0950	6.3200	8.1700	3.4569	7.0208	7.9550	2.1906
C15	3.8804	4.0725	2.4779	5.0102	4.5544	2.8480	5.9690	4.5234	1.4218	5.4722	5.7557	2.4633	7.1267	5.6988		6.7172	6.7172	1.4265	7.4580	6.6970	3.9422	6.0301	3.9097	2.1883	5.1103	6.1394	3.4570	7.9437	6.0385	1.0949	7.2839	7.6725	2.1915	8.4636	7.6408
C16	3.8804	4.0725	4.5544	2.4780	5.0102	4.5234	2.8480	5.9690	5.7557	1.4218	5.4722	5.6988	2.4633	7.1267	6.7172		6.7172	6.6970	1.4265	7.4580	3.9097	3.9422	6.0301	6.1394	2.1883	5.1103	6.0385	3.4570	7.9437	7.6725	1.0949	7.2839	7.6408	2.1915	8.4636
C17	3.8804	4.0725	5.0102	4.5544	2.4779	5.9690	4.5234	2.8480	5.4722	5.7557	1.4218	7.1267	5.6988	2.4633	6.7172	6.7172		7.4580	6.6970	1.4265	6.0301	3.9097	3.9422	5.1103	6.1394	2.1883	7.9437	6.0385	3.4570	7.2839	7.6725	1.0949	8.4636	7.6408	2.1915
C18	4.4104	4.8509	2.8653	5.2195	5.1568	2.4719	5.9870	4.9395	2.4666	5.6410	6.5014	1.4242	6.9883	6.1453	1.4265	6.6970	7.4580		7.3090	7.3090	3.4615	6.0639	4.0879	3.4611	5.4270	6.9494	2.1880	7.7257	6.3450	2.1906	7.2539	8.4794	1.0947	8.2327	8.2459
C19	4.4104	4.8509	5.1568	2.8653	5.2195	4.9395	2.4719	5.9870	6.5014	2.4666	5.6410	6.1453	1.4242	6.9883	7.4580	1.4265	6.6970	7.3090		7.3090	4.0879	3.4615	6.0639	6.9494	3.4611	5.4270	6.3450	2.1880	7.7257	8.4794	2.1906	7.2539	8.2459	1.0947	8.2327
C20	4.4104	4.8509	5.2195	5.1568	2.8653	5.9870	4.9395	2.4719	5.6410	6.5014	2.4666	6.9883	6.1453	1.4242	6.6970	7.4580	1.4265	7.3090	7.3090		6.0639	4.0879	3.4615	5.4270	6.9494	3.4611	7.7257	6.3450	2.1880	7.2539	8.4794	2.1906	8.2327	8.2459	1.0947
H21	2.8127	3.7340	2.1864	2.5903	3.6817	1.0941	2.8508	3.7391	3.4536	3.2066	4.9794	2.1877	3.6177	5.0524	3.9422	3.9097	6.0301	3.4615	4.0879	6.0639		3.1188	3.1188	4.3563	3.6673	5.3622	2.5132	4.2978	5.4837	5.0370	4.7291	7.0191	4.3665	4.9879	7.0697
H22	2.8127	3.7340	3.6817	2.1864	2.5903	3.7391	1.0941	2.8508	4.9794	3.4536	3.2066	5.0524	2.1877	3.6177	6.0301	3.9422	3.9097	6.0639	3.4615	4.0879	3.1188		3.1188	5.3622	4.3563	3.6673	5.4837	2.5132	4.2978	7.0191	5.0370	4.7291	7.0697	4.3665	4.9879
H23	2.8127	3.7340	2.5903	3.6817	2.1864	2.8508	3.7391	1.0941	3.2066	4.9794	3.4536	3.6177	5.0524	2.1877	3.9097	6.0301	3.9422	4.0879	6.0639	3.4615	3.1188	3.1188		3.6673	5.3622	4.3563	4.2978	5.4837	2.5132	4.7291	7.0191	5.0370	4.9879	7.0697	4.3665
H24	2.7390	2.4852	2.1840	4.1808	3.2486	3.4516	5.2999	3.7228	1.0965	4.7310	4.0892	3.9364	6.5886	4.8248	2.1883	6.1394	5.1103	3.4611	6.9494	5.4270	4.3563	5.3622	3.6673		4.3038	4.3038	5.0313	7.4687	5.4831	2.5184	6.7564	5.9237	4.3670	8.0254	6.4028
H25	2.7390	2.4852	3.2486	2.1840	4.1808	3.7228	3.4516	5.2999	4.0892	1.0965	4.7310	4.8248	3.9364	6.5886	5.1103	2.1883	6.1394	5.4270	3.4611	6.9494	3.6673	4.3563	5.3622	4.3038		4.3038	5.4831	5.0313	7.4687	5.9237	2.5184	6.7564	6.4028	4.3670	8.0254
H26	2.7390	2.4852	4.1808	3.2486	2.1840	5.2999	3.7228	3.4516	4.7310	4.0892	1.0965	6.5886	4.8248	3.9364	6.1394	5.1103	2.1883	6.9494	5.4270	3.4611	5.3622	3.6673	4.3563	4.3038	4.3038		7.4687	5.4831	5.0313	6.7564	5.9237	2.5184	8.0254	6.4028	4.3670
H27	4.7835	5.5264	3.4624	4.9863	5.5782	2.1848	5.3552	5.2659	3.9349	5.3641	6.9906	1.0950	6.0255	6.4769	3.4570	6.0385	7.9437	2.1880	6.3450	7.7257	2.5132	5.4837	4.2978	5.0313	5.4831	7.4687		6.5968	6.5968	4.3647	6.6175	8.9998	2.5238	7.1063	8.6565
H28	4.7835	5.5264	5.5782	3.4624	4.9863	5.2659	2.1848	5.3552	6.9906	3.9349	5.3641	6.4769	1.0950	6.0255	7.9437	3.4570	6.0385	7.7257	2.1880	6.3450	4.2978	2.5132	5.4837	7.4687	5.0313	5.4831	6.5968		6.5968	8.9998	4.3647	6.6175	8.6565	2.5238	7.1063
H29	4.7835	5.5264	4.9863	5.5782	3.4624	5.3552	5.2659	2.1848	5.3641	6.9906	3.9349	6.0255	6.4769	1.0950	6.0385	7.9437	3.4570	6.3450	7.7257	2.1880	5.4837	4.2978	2.5132	5.4831	7.4687	5.0313	6.5968	6.5968		6.6175	8.9998	4.3647	7.1063	8.6565	2.5238
H30	4.7469	4.7744	3.4671	5.9745	5.3143	3.9429	6.9831	5.2713	2.1849	6.3931	6.3980	3.4569	8.1700	6.3200	1.0949	7.6725	7.2839	2.1906	8.4794	7.2539	5.0370	7.0191	4.7291	2.5184	5.9237	6.7564	4.3647	8.9998	6.6175		8.1869	8.1869	2.5252	9.4913	8.1393
H31	4.7469	4.7744	5.3143	3.4671	5.9745	5.2713	3.9429	6.9831	6.3980	2.1849	6.3931	6.3200	3.4569	8.1700	7.2839	1.0949	7.6725	7.2539	2.1906	8.4794	4.7291	5.0370	7.0191	6.7564	2.5184	5.9237	6.6175	4.3647	8.9998	8.1869		8.1869	8.1393	2.5252	9.4913
H32	4.7469	4.7744	5.9745	5.3143	3.4671	6.9831	5.2713	3.9429	6.3931	6.3980	2.1849	8.1700	6.3200	3.4569	7.6725	7.2839	1.0949	8.4794	7.2539	2.1906	7.0191	4.7291	5.0370	5.9237	6.7564	2.5184	8.9998	6.6175	4.3647	8.1869	8.1869		9.4913	8.1393	2.5252
H33	5.5050	5.9235	3.9601	6.2832	6.2121	3.4643	7.0095	5.8947	3.4591	6.6474	7.5567	2.1906	7.9550	7.0208	2.1915	7.6408	8.4636	1.0947	8.2459	8.2327	4.3665	7.0697	4.9879	4.3670	6.4028	8.0254	2.5238	8.6565	7.1063	2.5252	8.1393	9.4913		9.1242	9.1242
H34	5.5050	5.9235	6.2121	3.9601	6.2832	5.8947	3.4643	7.0095	7.5567	3.4591	6.6474	7.0208	2.1906	7.9550	8.4636	2.1915	7.6408	8.2327	1.0947	8.2459	4.9879	4.3665	7.0697	8.0254	4.3670	6.4028	7.1063	2.5238	8.6565	9.4913	2.5252	8.1393	9.1242		9.1242
H35	5.5050	5.9235	6.2832	6.2121	3.9601	7.0095	5.8947	3.4643	6.6474	7.5567	3.4591	7.9550	7.0208	2.1906	7.6408	8.4636	2.1915	8.2459	8.2327	1.0947	7.0697	4.9879	4.3665	6.4028	8.0254	4.3670	8.6565	7.1063	2.5238	8.1393	9.4913	2.5252	9.1242	9.1242

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.039	C1	C3	C9	118.902
C1	C4	C7	122.039	C1	C4	C10	118.902
C1	C5	C8	122.039	C1	C5	C11	118.902
H2	C1	C3	107.000	H2	C1	C4	107.000
H2	C1	C5	107.000	C3	C1	C4	111.825
C3	C1	C5	111.825	C3	C6	C12	120.332
C3	C6	H21	119.697	C3	C9	C15	120.738
C3	C9	H24	119.140	C4	C1	C5	111.825
C4	C7	C13	120.332	C4	C7	H22	119.697
C4	C10	C16	120.738	C4	C10	H25	119.140
C5	C8	C14	120.332	C5	C8	H23	119.697
C5	C11	C17	120.738	C5	C11	H26	119.140
C6	C3	C9	119.024	C6	C12	C18	120.347
C6	C12	H27	119.638	C7	C4	C10	119.024
C7	C13	C19	120.347	C7	C13	H28	119.638
C8	C5	C11	119.024	C8	C14	C20	120.347
C8	C14	H29	119.638	C9	C15	C18	119.995
C9	C15	H30	119.929	C10	C16	C19	119.995
C10	C16	H31	119.929	C11	C17	C20	119.995
C11	C17	H32	119.929	C12	C5	H21	26.613
C12	C18	C15	119.563	C12	C18	H33	120.273
C13	C7	H22	119.971	C13	C19	C16	119.563
C13	C19	H34	120.273	C14	C8	H23	119.971
C14	C20	C17	119.563	C14	C20	H35	120.273
C15	C9	H24	120.121	C15	C18	H33	120.164
C16	C10	H25	120.121	C16	C19	H34	120.164
C17	C11	H26	120.120	C17	C20	H35	120.164
C18	C12	H27	120.014	C18	C15	H30	120.076
C19	C13	H28	120.014	C19	C16	H31	120.075
C20	C14	H29	120.014	C20	C17	H32	120.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)