CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-725.952146
Energy at 298.15K
HF Energy	-724.767909
Nuclear repulsion energy	1290.211825

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3122	6.24
2	A	3330	3111	2.06
3	A	3315	3098	37.27
4	A	3303	3087	0.02
5	A	3293	3077	3.85
6	A	3167	2960	6.86
7	A	1732	1618	0.03
8	A	1705	1593	4.65
9	A	1628	1521	2.21
10	A	1578	1475	17.79
11	A	1464	1368	3.47
12	A	1325	1238	0.02
13	A	1307	1221	0.43
14	A	1258	1176	0.11
15	A	1231	1150	0.05
16	A	1173	1096	7.00
17	A	1116	1042	0.06
18	A	1083	1012	0.03
19	A	1073	1003	0.00
20	A	1066	996	0.00
21	A	1017	950	1.09
22	A	940	879	0.00
23	A	892	834	6.40
24	A	802	750	41.44
25	A	768	717	28.51
26	A	721	673	5.38
27	A	689	644	0.91
28	A	515	482	3.88
29	A	452	422	0.05
30	A	284	266	0.10
31	A	233	217	0.54
32	A	89	83	0.36
33	A	51	48	0.01
34	E	3340	3121	5.19
34	E	3340	3121	5.19
35	E	3329	3111	30.83
35	E	3329	3111	30.83
36	E	3315	3098	9.52
36	E	3315	3098	9.52
37	E	3303	3087	0.65
37	E	3303	3087	0.65
38	E	3293	3077	4.80
38	E	3293	3077	4.80
39	E	1727	1614	10.48
39	E	1727	1614	10.48
40	E	1710	1598	0.35
40	E	1710	1598	0.35
41	E	1628	1522	30.91
41	E	1628	1522	30.91
42	E	1585	1481	7.62
42	E	1585	1481	7.62
43	E	1481	1384	0.10
43	E	1481	1384	0.10
44	E	1387	1296	1.72
44	E	1387	1296	1.72
45	E	1324	1238	0.96
45	E	1324	1238	0.96
46	E	1306	1220	1.80
46	E	1306	1220	1.80
47	E	1286	1202	0.25
47	E	1286	1202	0.25
48	E	1230	1149	0.83
48	E	1230	1149	0.83
49	E	1167	1091	0.30
49	E	1167	1091	0.30
50	E	1115	1042	8.00
50	E	1115	1042	8.00
51	E	1088	1017	0.05
51	E	1088	1017	0.05
52	E	1071	1001	0.07
52	E	1071	1001	0.07
53	E	1065	995	0.02
53	E	1065	995	0.02
54	E	1014	948	2.78
54	E	1014	948	2.78
55	E	936	874	0.04
55	E	936	874	0.04
56	E	925	864	1.28
56	E	925	864	1.28
57	E	830	776	35.66
57	E	830	776	35.66
58	E	767	717	49.86
58	E	767	717	49.86
59	E	694	648	2.68
59	E	694	648	2.68
60	E	671	627	15.44
60	E	671	627	15.44
61	E	544	508	5.68
61	E	544	508	5.68
62	E	447	418	0.14
62	E	447	418	0.14
63	E	318	297	0.46
63	E	318	297	0.46
64	E	250	234	0.62
64	E	250	234	0.62
65	E	67	63	0.17
65	E	67	63	0.17
66	E	31	29	0.04
66	E	31	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 67216.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 62807.1 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 CISD/3-21G*

A	B	C
0.01314	0.01314	0.00768

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.812
H2	0.000	0.000	1.903
C3	0.000	1.462	0.361
C4	1.266	-0.731	0.361
C5	-1.266	-0.731	0.361
C6	0.707	1.895	-0.756
C7	1.288	-1.559	-0.756
C8	-1.994	-0.335	-0.756
C9	-0.760	2.389	1.075
C10	2.449	-0.536	1.075
C11	-1.688	-1.853	1.075
C12	0.651	3.227	-1.154
C13	2.469	-2.177	-1.154
C14	-3.120	-1.049	-1.154
C15	-0.813	3.718	0.683
C16	3.626	-1.155	0.683
C17	-2.813	-2.563	0.683
C18	-0.106	4.142	-0.437
C19	3.640	-1.979	-0.437
C20	-3.534	-2.163	-0.437
H21	1.308	1.193	-1.307
H22	0.380	-1.729	-1.307
H23	-1.687	0.536	-1.307
H24	-1.318	2.062	1.938
H25	2.445	0.110	1.938
H26	-1.127	-2.172	1.938
H27	1.205	3.546	-2.022
H28	2.469	-2.816	-2.022
H29	-3.673	-0.730	-2.022
H30	-1.401	4.421	1.248
H31	4.529	-0.997	1.248
H32	-3.128	-3.424	1.248
H33	-0.144	5.174	-0.744
H34	4.553	-2.462	-0.744
H35	-4.409	-2.711	-0.744

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		1.0906	1.5304	1.5304	1.5304	2.5590	2.5590	2.5590	2.5204	2.5204	2.5204	3.8347	3.8347	3.8347	3.8080	3.8080	3.8080	4.3278	4.3278	4.3278	2.7613	2.7613	2.7613	2.6940	2.6940	2.6940	4.6965	4.6965	4.6965	4.6582	4.6582	4.6582	5.4046	5.4046	5.4046
H2	1.0906		2.1251	2.1251	2.1251	3.3404	3.3404	3.3404	2.6400	2.6400	2.6400	4.4927	4.4927	4.4927	3.9965	3.9965	3.9965	4.7588	4.7588	4.7588	3.6657	3.6657	3.6657	2.4477	2.4477	2.4477	5.4248	5.4248	5.4248	4.6838	4.6838	4.6838	5.8132	5.8132	5.8132
C3	1.5304	2.1251		2.5329	2.5329	1.3905	3.4693	2.9080	1.3947	3.2402	3.7881	2.4154	4.6519	4.2826	2.4191	4.4838	4.9216	2.7981	5.0728	5.1254	2.1364	3.6209	2.5471	2.1411	3.2086	4.1195	3.3867	5.4844	4.8965	3.3918	5.2297	5.8693	3.8750	6.1114	6.1707
C4	1.5304	2.1251	2.5329		2.5329	2.9080	1.3905	3.4693	3.7881	1.3947	3.2402	4.2826	2.4154	4.6519	4.9216	2.4191	4.4838	5.1254	2.7981	5.0728	2.5471	2.1364	3.6209	4.1195	2.1411	3.2086	4.8965	3.3867	5.4844	5.8693	3.3918	5.2297	6.1707	3.8750	6.1114
C5	1.5304	2.1251	2.5329	2.5329		3.4693	2.9080	1.3905	3.2402	3.7881	1.3947	4.6519	4.2826	2.4154	4.4838	4.9216	2.4191	5.0728	5.1254	2.7981	3.6209	2.5471	2.1364	3.2086	4.1195	2.1411	5.4844	4.8965	3.3867	5.2297	5.8693	3.3918	6.1114	6.1707	3.8750
C6	2.5590	3.3404	1.3905	2.9080	3.4693		3.5027	3.5027	2.3971	3.5063	4.8094	1.3915	4.4551	4.8447	2.7753	4.4605	5.8593	2.4107	4.8699	5.8779	1.0756	3.6801	2.8074	3.3740	3.6696	5.2119	2.1394	5.1867	5.2606	3.8523	5.1952	6.8564	3.3875	5.8117	6.8837
C7	2.5590	3.3404	3.4693	1.3905	2.9080	3.5027		3.5027	4.8094	2.3971	3.5063	4.8447	1.3915	4.4551	5.8593	2.7753	4.4605	5.8779	2.4107	4.8699	2.8074	1.0756	3.6801	5.2119	3.3740	3.6696	5.2606	2.1394	5.1867	6.8564	3.8523	5.1952	6.8837	3.3875	5.8117
C8	2.5590	3.3404	2.9080	3.4693	1.3905	3.5027	3.5027		3.5063	4.8094	2.3971	4.4551	4.8447	1.3915	4.4605	5.8593	2.7753	4.8699	5.8779	2.4107	3.6801	2.8074	1.0756	3.6696	5.2119	3.3740	5.1867	5.2606	2.1394	5.1952	6.8564	3.8523	5.8117	6.8837	3.3875
C9	2.5204	2.6400	1.3947	3.7881	3.2402	2.3971	4.8094	3.5063		4.3417	4.3417	2.7683	6.0203	4.7284	1.3868	5.6526	5.3746	2.4061	6.3819	5.5404	3.3729	4.8914	3.1567	1.0785	4.0264	4.6565	3.8455	6.8632	5.2723	2.1381	6.2826	6.2789	3.3827	7.4204	6.5290
C10	2.5204	2.6400	3.2402	1.3947	3.7881	3.5063	2.3971	4.8094	4.3417		4.3417	4.7284	2.7683	6.0203	5.3746	1.3868	5.6526	5.5404	2.4061	6.3819	3.1567	3.3729	4.8914	4.6565	1.0785	4.0264	5.2723	3.8455	6.8632	6.2789	2.1381	6.2826	6.5290	3.3827	7.4204
C11	2.5204	2.6400	3.7881	3.2402	1.3947	4.8094	3.5063	2.3971	4.3417	4.3417		6.0203	4.7284	2.7683	5.6526	5.3746	1.3868	6.3819	5.5404	2.4061	4.8914	3.1567	3.3729	4.0264	4.6565	1.0785	6.8632	5.2723	3.8455	6.2826	6.2789	2.1381	7.4204	6.5290	3.3827
C12	3.8347	4.4927	2.4154	4.2826	4.6519	1.3915	4.8447	4.4551	2.7683	4.7284	6.0203		5.7017	5.7017	2.4001	5.6060	6.9929	1.3875	6.0457	6.8615	2.1422	4.9656	3.5685	3.8468	4.7432	6.4714	1.0771	6.3698	5.9252	3.3781	6.2170	8.0181	2.1429	6.9105	7.8125
C13	3.8347	4.4927	4.6519	2.4154	4.2826	4.4551	1.3915	4.8447	6.0203	2.7683	4.7284	5.7017		5.7017	6.9929	2.4001	5.6060	6.8615	1.3875	6.0457	3.5685	2.1422	4.9656	6.4714	3.8468	4.7432	5.9252	1.0771	6.3698	8.0181	3.3781	6.2170	7.8125	2.1429	6.9105
C14	3.8347	4.4927	4.2826	4.6519	2.4154	4.8447	4.4551	1.3915	4.7284	6.0203	2.7683	5.7017	5.7017		5.6060	6.9929	2.4001	6.0457	6.8615	1.3875	4.9656	3.5685	2.1422	4.7432	6.4714	3.8468	6.3698	5.9252	1.0771	6.2170	8.0181	3.3781	6.9105	7.8125	2.1429
C15	3.8080	3.9965	2.4191	4.9216	4.4838	2.7753	5.8593	4.4605	1.3868	5.3746	5.6526	2.4001	6.9929	5.6060		6.5918	6.5918	1.3910	7.3173	6.5760	3.8509	5.9204	3.8537	2.1381	5.0207	6.0308	3.3786	7.7961	5.9396	1.0771	7.1475	7.5292	2.1452	8.3077	7.5035
C16	3.8080	3.9965	4.4838	2.4191	4.9216	4.4605	2.7753	5.8593	5.6526	1.3868	5.3746	5.6060	2.4001	6.9929	6.5918		6.5918	6.5760	1.3910	7.3173	3.8537	3.8509	5.9204	6.0308	2.1381	5.0207	5.9396	3.3786	7.7961	7.5292	1.0771	7.1475	7.5035	2.1452	8.3077
C17	3.8080	3.9965	4.9216	4.4838	2.4191	5.8593	4.4605	2.7753	5.3746	5.6526	1.3868	6.9929	5.6060	2.4001	6.5918	6.5918		7.3173	6.5760	1.3910	5.9204	3.8537	3.8509	5.0207	6.0308	2.1381	7.7961	5.9396	3.3786	7.1475	7.5292	1.0771	8.3077	7.5035	2.1452
C18	4.3278	4.7588	2.7981	5.1254	5.0728	2.4107	5.8779	4.8699	2.4061	5.5404	6.3819	1.3875	6.8615	6.0457	1.3910	6.5760	7.3173		7.1766	7.1766	3.3836	5.9550	4.0327	3.3820	5.3301	6.8235	2.1407	7.5867	6.2426	2.1441	7.1229	8.3200	1.0768	8.0878	8.0981
C19	4.3278	4.7588	5.0728	2.7981	5.1254	4.8699	2.4107	5.8779	6.3819	2.4061	5.5404	6.0457	1.3875	6.8615	7.3173	1.3910	6.5760	7.1766		7.1766	4.0327	3.3836	5.9550	6.8235	3.3820	5.3301	6.2426	2.1407	7.5867	8.3200	2.1441	7.1229	8.0981	1.0768	8.0878
C20	4.3278	4.7588	5.1254	5.0728	2.7981	5.8779	4.8699	2.4107	5.5404	6.3819	2.4061	6.8615	6.0457	1.3875	6.5760	7.3173	1.3910	7.1766	7.1766		5.9550	4.0327	3.3836	5.3301	6.8235	3.3820	7.5867	6.2426	2.1407	7.1229	8.3200	2.1441	8.0878	8.0981	1.0768
H21	2.7613	3.6657	2.1364	2.5471	3.6209	1.0756	2.8074	3.6801	3.3729	3.1567	4.8914	2.1422	3.5685	4.9656	3.8509	3.8537	5.9204	3.3836	4.0327	5.9550		3.0661	3.0661	4.2637	3.6055	5.2714	2.4610	4.2351	5.3868	4.9279	4.6589	6.8937	4.2741	4.9205	6.9455
H22	2.7613	3.6657	3.6209	2.1364	2.5471	3.6801	1.0756	2.8074	4.8914	3.3729	3.1567	4.9656	2.1422	3.5685	5.9204	3.8509	3.8537	5.9550	3.3836	4.0327	3.0661		3.0661	5.2714	4.2637	3.6055	5.3868	2.4610	4.2351	6.8937	4.9279	4.6589	6.9455	4.2741	4.9205
H23	2.7613	3.6657	2.5471	3.6209	2.1364	2.8074	3.6801	1.0756	3.1567	4.8914	3.3729	3.5685	4.9656	2.1422	3.8537	5.9204	3.8509	4.0327	5.9550	3.3836	3.0661	3.0661		3.6055	5.2714	4.2637	4.2351	5.3868	2.4610	4.6589	6.8937	4.9279	4.9205	6.9455	4.2741
H24	2.6940	2.4477	2.1411	4.1195	3.2086	3.3740	5.2119	3.6696	1.0785	4.6565	4.0264	3.8468	6.4714	4.7432	2.1381	6.0308	5.0207	3.3820	6.8235	5.3301	4.2637	5.2714	3.6055		4.2391	4.2391	4.9239	7.3362	5.3876	2.4589	6.6350	5.8186	4.2721	7.8820	6.2879
H25	2.6940	2.4477	3.2086	2.1411	4.1195	3.6696	3.3740	5.2119	4.0264	1.0785	4.6565	4.7432	3.8468	6.4714	5.0207	2.1381	6.0308	5.3301	3.3820	6.8235	3.6055	4.2637	5.2714	4.2391		4.2391	5.3876	4.9239	7.3362	5.8186	2.4589	6.6350	6.2879	4.2721	7.8820
H26	2.6940	2.4477	4.1195	3.2086	2.1411	5.2119	3.6696	3.3740	4.6565	4.0264	1.0785	6.4714	4.7432	3.8468	6.0308	5.0207	2.1381	6.8235	5.3301	3.3820	5.2714	3.6055	4.2637	4.2391	4.2391		7.3362	5.3876	4.9239	6.6350	5.8186	2.4589	7.8820	6.2879	4.2721
H27	4.6965	5.4248	3.3867	4.8965	5.4844	2.1394	5.2606	5.1867	3.8455	5.2723	6.8632	1.0771	5.9252	6.3698	3.3786	5.9396	7.7961	2.1407	6.2426	7.5867	2.4610	5.3868	4.2351	4.9239	5.3876	7.3362		6.4867	6.4867	4.2718	6.5101	8.8344	2.4702	6.9958	8.5030
H28	4.6965	5.4248	5.4844	3.3867	4.8965	5.1867	2.1394	5.2606	6.8632	3.8455	5.2723	6.3698	1.0771	5.9252	7.7961	3.3786	5.9396	7.5867	2.1407	6.2426	4.2351	2.4610	5.3868	7.3362	4.9239	5.3876	6.4867		6.4867	8.8344	4.2718	6.5101	8.5030	2.4702	6.9958
H29	4.6965	5.4248	4.8965	5.4844	3.3867	5.2606	5.1867	2.1394	5.2723	6.8632	3.8455	5.9252	6.3698	1.0771	5.9396	7.7961	3.3786	6.2426	7.5867	2.1407	5.3868	4.2351	2.4610	5.3876	7.3362	4.9239	6.4867	6.4867		6.5101	8.8344	4.2718	6.9958	8.5030	2.4702
H30	4.6582	4.6838	3.3918	5.8693	5.2297	3.8523	6.8564	5.1952	2.1381	6.2789	6.2826	3.3781	8.0181	6.2170	1.0771	7.5292	7.1475	2.1441	8.3200	7.1229	4.9279	6.8937	4.6589	2.4589	5.8186	6.6350	4.2718	8.8344	6.5101		8.0328	8.0328	2.4728	9.3164	7.9926
H31	4.6582	4.6838	5.2297	3.3918	5.8693	5.1952	3.8523	6.8564	6.2826	2.1381	6.2789	6.2170	3.3781	8.0181	7.1475	1.0771	7.5292	7.1229	2.1441	8.3200	4.6589	4.9279	6.8937	6.6350	2.4589	5.8186	6.5101	4.2718	8.8344	8.0328		8.0328	7.9926	2.4728	9.3164
H32	4.6582	4.6838	5.8693	5.2297	3.3918	6.8564	5.1952	3.8523	6.2789	6.2826	2.1381	8.0181	6.2170	3.3781	7.5292	7.1475	1.0771	8.3200	7.1229	2.1441	6.8937	4.6589	4.9279	5.8186	6.6350	2.4589	8.8344	6.5101	4.2718	8.0328	8.0328		9.3164	7.9926	2.4728
H33	5.4046	5.8132	3.8750	6.1707	6.1114	3.3875	6.8837	5.8117	3.3827	6.5290	7.4204	2.1429	7.8125	6.9105	2.1452	7.5035	8.3077	1.0768	8.0981	8.0878	4.2741	6.9455	4.9205	4.2721	6.2879	7.8820	2.4702	8.5030	6.9958	2.4728	7.9926	9.3164		8.9647	8.9647
H34	5.4046	5.8132	6.1114	3.8750	6.1707	5.8117	3.3875	6.8837	7.4204	3.3827	6.5290	6.9105	2.1429	7.8125	8.3077	2.1452	7.5035	8.0878	1.0768	8.0981	4.9205	4.2741	6.9455	7.8820	4.2721	6.2879	6.9958	2.4702	8.5030	9.3164	2.4728	7.9926	8.9647		8.9647
H35	5.4046	5.8132	6.1707	6.1114	3.8750	6.8837	5.8117	3.3875	6.5290	7.4204	3.3827	7.8125	6.9105	2.1429	7.5035	8.3077	2.1452	8.0981	8.0878	1.0768	6.9455	4.9205	4.2741	6.2879	7.8820	4.2721	8.5030	6.9958	2.4702	7.9926	9.3164	2.4728	8.9647	8.9647

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.276	C1	C3	C9	118.927
C1	C4	C7	122.276	C1	C4	C10	118.927
C1	C5	C8	122.276	C1	C5	C11	118.927
H2	C1	C3	107.151	H2	C1	C4	107.151
H2	C1	C5	107.151	C3	C1	C4	111.688
C3	C1	C5	111.688	C3	C6	C12	120.504
C3	C6	H21	119.512	C3	C9	C15	120.846
C3	C9	H24	119.385	C4	C1	C5	111.688
C4	C7	C13	120.504	C4	C7	H22	119.512
C4	C10	C16	120.846	C4	C10	H25	119.385
C5	C8	C14	120.504	C5	C8	H23	119.512
C5	C11	C17	120.846	C5	C11	H26	119.385
C6	C3	C9	118.778	C6	C12	C18	120.339
C6	C12	H27	119.600	C7	C4	C10	118.778
C7	C13	C19	120.339	C7	C13	H28	119.600
C8	C5	C11	118.778	C8	C14	C20	120.339
C8	C14	H29	119.600	C9	C15	C18	120.034
C9	C15	H30	119.877	C10	C16	C19	120.033
C10	C16	H31	119.877	C11	C17	C20	120.034
C11	C17	H32	119.877	C12	C5	H21	26.449
C12	C18	C15	119.499	C12	C18	H33	120.291
C13	C7	H22	119.980	C13	C19	C16	119.499
C13	C19	H34	120.291	C14	C8	H23	119.980
C14	C20	C17	119.499	C14	C20	H35	120.291
C15	C9	H24	119.768	C15	C18	H33	120.210
C16	C10	H25	119.768	C16	C19	H34	120.210
C17	C11	H26	119.768	C17	C20	H35	120.210
C18	C12	H27	120.060	C18	C15	H30	120.089
C19	C13	H28	120.060	C19	C16	H31	120.089
C20	C14	H29	120.060	C20	C17	H32	120.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)