CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-730.254339
Energy at 298.15K
HF Energy	-728.555430
Nuclear repulsion energy	1271.822176

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3048	5.56
2	A	3195	3035	42.34
3	A	3185	3026	27.63
4	A	3174	3015	0.01
5	A	3160	3003	10.65
6	A	2988	2839	13.18
7	A	1633	1552	0.03
8	A	1610	1529	2.75
9	A	1533	1457	1.68
10	A	1490	1416	13.22
11	A	1388	1319	1.12
12	A	1369	1300	2.66
13	A	1243	1181	0.29
14	A	1228	1167	0.10
15	A	1200	1141	0.07
16	A	1121	1065	8.71
17	A	1056	1003	0.01
18	A	1023	972	0.07
19	A	865	822	0.37
20	A	861	819	0.18
21	A	847	804	0.02
22	A	824	783	0.47
23	A	816	776	0.08
24	A	723	687	33.07
25	A	687	652	24.22
26	A	641	609	1.11
27	A	518	492	0.26
28	A	452	430	2.33
29	A	397	377	0.01
30	A	271	257	0.08
31	A	209	199	0.43
32	A	87	82	0.21
33	A	40	38	0.00
34	E	3207	3047	38.77
34	E	3207	3047	38.77
35	E	3195	3035	26.38
35	E	3195	3035	26.38
36	E	3185	3026	8.21
36	E	3185	3026	8.21
37	E	3173	3015	0.13
37	E	3173	3015	0.13
38	E	3160	3002	7.17
38	E	3160	3002	7.17
39	E	1629	1548	8.34
39	E	1629	1548	8.34
40	E	1614	1534	0.34
40	E	1614	1534	0.34
41	E	1534	1458	22.26
41	E	1534	1458	22.26
42	E	1495	1421	4.48
42	E	1495	1421	4.48
43	E	1398	1329	0.42
43	E	1398	1329	0.42
44	E	1389	1319	0.68
44	E	1389	1319	0.68
45	E	1291	1227	2.20
45	E	1291	1227	2.20
46	E	1242	1180	2.15
46	E	1242	1180	2.15
47	E	1233	1172	0.17
47	E	1233	1172	0.17
48	E	1228	1167	0.02
48	E	1228	1167	0.02
49	E	1112	1057	0.25
49	E	1112	1057	0.25
50	E	1056	1003	8.20
50	E	1056	1003	8.20
51	E	1027	976	0.55
51	E	1027	976	0.55
52	E	882	838	1.44
52	E	882	838	1.44
53	E	857	814	0.02
53	E	857	814	0.02
54	E	852	810	0.07
54	E	852	810	0.07
55	E	841	799	0.50
55	E	841	799	0.50
56	E	814	773	0.01
56	E	814	773	0.01
57	E	727	690	56.42
57	E	727	690	56.42
58	E	647	615	21.31
58	E	647	615	21.31
59	E	638	606	15.18
59	E	638	606	15.18
60	E	540	513	1.34
60	E	540	513	1.34
61	E	465	442	3.28
61	E	465	442	3.28
62	E	395	375	0.15
62	E	395	375	0.15
63	E	298	283	0.50
63	E	298	283	0.50
64	E	233	221	0.72
64	E	233	221	0.72
65	E	62	59	0.12
65	E	62	59	0.12
66	E	29	27	0.04
66	E	29	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 62970.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 59827.9 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/6-31G

A	B	C
0.01272	0.01272	0.00751

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
H2	0.000	0.000	1.896
C3	0.000	1.474	0.355
C4	1.276	-0.737	0.355
C5	-1.276	-0.737	0.355
C6	0.664	1.915	-0.815
C7	1.327	-1.533	-0.815
C8	-1.991	-0.382	-0.815
C9	-0.727	2.417	1.123
C10	2.457	-0.579	1.123
C11	-1.730	-1.838	1.123
C12	0.610	3.273	-1.201
C13	2.529	-2.165	-1.201
C14	-3.139	-1.108	-1.201
C15	-0.782	3.773	0.741
C16	3.658	-1.210	0.741
C17	-2.877	-2.563	0.741
C18	-0.114	4.205	-0.428
C19	3.699	-2.004	-0.428
C20	-3.585	-2.202	-0.428
H21	1.243	1.206	-1.408
H22	0.423	-1.679	-1.408
H23	-1.666	0.474	-1.408
H24	-1.247	2.085	2.026
H25	2.429	0.038	2.026
H26	-1.182	-2.123	2.026
H27	1.132	3.600	-2.102
H28	2.552	-2.780	-2.102
H29	-3.684	-0.820	-2.102
H30	-1.339	4.488	1.348
H31	4.556	-1.084	1.348
H32	-3.217	-3.403	1.348
H33	-0.152	5.254	-0.725
H34	4.626	-2.495	-0.725
H35	-4.474	-2.759	-0.725

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		1.1075	1.5360	1.5360	1.5360	2.5842	2.5842	2.5842	2.5460	2.5460	2.5460	3.8784	3.8784	3.8784	3.8531	3.8531	3.8531	4.3790	4.3790	4.3790	2.7971	2.7971	2.7971	2.7264	2.7264	2.7264	4.7535	4.7535	4.7535	4.7164	4.7164	4.7164	5.4699	5.4699	5.4699
H2	1.1075		2.1322	2.1322	2.1322	3.3845	3.3845	3.3845	2.6395	2.6395	2.6395	4.5470	4.5470	4.5470	4.0223	4.0222	4.0223	4.8058	4.8058	4.8058	3.7304	3.7304	3.7304	2.4329	2.4329	2.4329	5.4977	5.4977	5.4977	4.7150	4.7150	4.7150	5.8735	5.8735	5.8735
C3	1.5360	2.1322		2.5523	2.5523	1.4154	3.4879	2.9622	1.4172	3.2921	3.8142	2.4557	4.6964	4.3523	2.4589	4.5530	4.9718	2.8438	5.1367	5.1932	2.1738	3.6369	2.6234	2.1729	3.2794	4.1378	3.4408	5.5355	4.9865	3.4445	5.3183	5.9262	3.9347	6.1904	6.2529
C4	1.5360	2.1322	2.5523		2.5523	2.9622	1.4154	3.4879	3.8142	1.4172	3.2921	4.3523	2.4557	4.6964	4.9718	2.4589	4.5530	5.1932	2.8438	5.1367	2.6234	2.1738	3.6369	4.1378	2.1729	3.2794	4.9865	3.4408	5.5355	5.9262	3.4445	5.3183	6.2529	3.9347	6.1904
C5	1.5360	2.1322	2.5523	2.5523		3.4879	2.9622	1.4154	3.2921	3.8142	1.4172	4.6964	4.3523	2.4557	4.5530	4.9718	2.4589	5.1367	5.1932	2.8438	3.6369	2.6234	2.1738	3.2794	4.1378	2.1729	5.5355	4.9865	3.4408	5.3183	5.9262	3.4445	6.1904	6.2529	3.9347
C6	2.5842	3.3845	1.4154	2.9622	3.4879		3.5110	3.5110	2.4375	3.6315	4.8550	1.4127	4.5027	4.8742	2.8213	4.5985	5.9171	2.4495	4.9716	5.9288	1.0914	3.6511	2.8033	3.4277	3.8349	5.2705	2.1715	5.2217	5.2954	3.9126	5.3683	6.9302	3.4386	5.9295	6.9469
C7	2.5842	3.3845	3.4879	1.4154	2.9622	3.5110		3.5110	4.8550	2.4375	3.6315	4.8742	1.4127	4.5027	5.9171	2.8213	4.5985	5.9288	2.4495	4.9716	2.8033	1.0914	3.6511	5.2705	3.4277	3.8349	5.2954	2.1715	5.2217	6.9302	3.9126	5.3683	6.9469	3.4386	5.9295
C8	2.5842	3.3845	2.9622	3.4879	1.4154	3.5110	3.5110		3.6315	4.8550	2.4375	4.5027	4.8742	1.4127	4.5985	5.9171	2.8213	4.9716	5.9288	2.4495	3.6511	2.8033	1.0914	3.8349	5.2705	3.4277	5.2217	5.2954	2.1715	5.3683	6.9302	3.9126	5.9295	6.9469	3.4386
C9	2.5460	2.6395	1.4172	3.8142	3.2921	2.4375	4.8550	3.6315		4.3714	4.3714	2.8146	6.0825	4.8631	1.4098	5.7031	5.4377	2.4450	6.4447	5.6483	3.4287	4.9505	3.3265	1.0935	4.0540	4.6507	3.9060	6.9398	5.4427	2.1710	6.3415	6.3346	3.4345	7.4968	6.6519
C10	2.5460	2.6395	3.2921	1.4172	3.8142	3.6315	2.4375	4.8550	4.3714		4.3714	4.8631	2.8146	6.0825	5.4377	1.4098	5.7031	5.6483	2.4450	6.4447	3.3265	3.4287	4.9505	4.6507	1.0935	4.0540	5.4427	3.9060	6.9398	6.3346	2.1710	6.3415	6.6519	3.4345	7.4968
C11	2.5460	2.6395	3.8142	3.2921	1.4172	4.8550	3.6315	2.4375	4.3714	4.3714		6.0825	4.8631	2.8146	5.7031	5.4377	1.4098	6.4447	5.6483	2.4450	4.9505	3.3265	3.4287	4.0540	4.6507	1.0935	6.9398	5.4427	3.9060	6.3415	6.3346	2.1710	7.4968	6.6519	3.4345
C12	3.8784	4.5470	2.4557	4.3523	4.6964	1.4127	4.8742	4.5027	2.8146	4.8631	6.0825		5.7664	5.7664	2.4407	5.7580	7.0701	1.4115	6.1629	6.9400	2.1720	4.9600	3.6134	3.9081	4.9181	6.5372	1.0914	6.4204	5.9998	3.4313	6.4073	8.1066	2.1757	7.0449	7.9031
C13	3.8784	4.5470	4.6964	2.4557	4.3523	4.5027	1.4127	4.8742	6.0825	2.8146	4.8631	5.7664		5.7664	7.0701	2.4407	5.7580	6.9400	1.4115	6.1629	3.6134	2.1720	4.9600	6.5372	3.9081	4.9181	5.9998	1.0914	6.4204	8.1066	3.4313	6.4073	7.9031	2.1757	7.0449
C14	3.8784	4.5470	4.3523	4.6964	2.4557	4.8742	4.5027	1.4127	4.8631	6.0825	2.8146	5.7664	5.7664		5.7580	7.0701	2.4407	6.1629	6.9400	1.4115	4.9600	3.6134	2.1720	4.9181	6.5372	3.9081	6.4204	5.9998	1.0914	6.4073	8.1066	3.4313	7.0449	7.9031	2.1757
C15	3.8531	4.0223	2.4589	4.9718	4.5530	2.8213	5.9171	4.5985	1.4098	5.4377	5.7031	2.4407	7.0701	5.7580		6.6733	6.6733	1.4133	7.4031	6.7020	3.9125	5.9827	4.0354	2.1719	5.0901	6.0470	3.4312	7.8825	6.1317	1.0913	7.2420	7.6025	2.1769	8.4073	7.6451
C16	3.8531	4.0222	4.5530	2.4589	4.9718	4.5985	2.8213	5.9171	5.7031	1.4098	5.4377	5.7580	2.4407	7.0701	6.6733		6.6733	6.7020	1.4133	7.4031	4.0354	3.9125	5.9827	6.0470	2.1719	5.0901	6.1317	3.4312	7.8825	7.6025	1.0913	7.2420	7.6451	2.1769	8.4073
C17	3.8531	4.0223	4.9718	4.5530	2.4589	5.9171	4.5985	2.8213	5.4377	5.7031	1.4098	7.0701	5.7580	2.4407	6.6733	6.6733		7.4031	6.7020	1.4133	5.9827	4.0354	3.9125	5.0901	6.0470	2.1719	7.8825	6.1317	3.4312	7.2420	7.6025	1.0913	8.4073	7.6451	2.1769
C18	4.3790	4.8058	2.8438	5.1932	5.1367	2.4495	5.9288	4.9716	2.4450	5.6483	6.4447	1.4115	6.9400	6.1629	1.4133	6.7020	7.4031		7.2864	7.2864	3.4354	5.9898	4.1584	3.4349	5.4641	6.8702	2.1733	7.6621	6.3872	2.1757	7.2762	8.4066	1.0909	8.2134	8.2217
C19	4.3790	4.8058	5.1367	2.8438	5.1932	4.9716	2.4495	5.9288	6.4447	2.4450	5.6483	6.1629	1.4115	6.9400	7.4031	1.4133	6.7020	7.2864		7.2864	4.1584	3.4354	5.9897	6.8702	3.4349	5.4641	6.3872	2.1733	7.6621	8.4066	2.1757	7.2762	8.2217	1.0909	8.2134
C20	4.3790	4.8058	5.1932	5.1367	2.8438	5.9288	4.9716	2.4495	5.6483	6.4447	2.4450	6.9400	6.1629	1.4115	6.7020	7.4031	1.4133	7.2864	7.2864		5.9898	4.1584	3.4354	5.4641	6.8702	3.4349	7.6621	6.3872	2.1733	7.2762	8.4066	2.1757	8.2134	8.2217	1.0909
H21	2.7971	3.7304	2.1738	2.6234	3.6369	1.0914	2.8033	3.6511	3.4287	3.3265	4.9505	2.1720	3.6134	4.9600	3.9125	4.0354	5.9827	3.4354	4.1584	5.9898		2.9992	2.9992	4.3321	3.8162	5.3618	2.4954	4.2520	5.3716	5.0037	4.8803	6.9808	4.3365	5.0608	6.9908
H22	2.7971	3.7304	3.6369	2.1738	2.6234	3.6511	1.0914	2.8033	4.9505	3.4287	3.3265	4.9600	2.1720	3.6134	5.9827	3.9125	4.0354	5.9898	3.4354	4.1584	2.9992		2.9992	5.3618	4.3321	3.8162	5.3716	2.4954	4.2520	6.9808	5.0037	4.8803	6.9908	4.3365	5.0608
H23	2.7971	3.7304	2.6234	3.6369	2.1738	2.8033	3.6511	1.0914	3.3265	4.9505	3.4287	3.6134	4.9600	2.1720	4.0354	5.9827	3.9125	4.1584	5.9897	3.4354	2.9992	2.9992		3.8162	5.3618	4.3321	4.2520	5.3716	2.4954	4.8803	6.9808	5.0037	5.0608	6.9908	4.3365
H24	2.7264	2.4329	2.1729	4.1378	3.2794	3.4277	5.2705	3.8349	1.0935	4.6507	4.0540	3.9081	6.5372	4.9181	2.1719	6.0470	5.0901	3.4349	6.8702	5.4641	4.3321	5.3618	3.8162		4.2079	4.2079	4.9995	7.4256	5.6047	2.4981	6.6466	5.8701	4.3370	7.9400	6.4374
H25	2.7264	2.4329	3.2794	2.1729	4.1378	3.8349	3.4277	5.2705	4.0540	1.0935	4.6507	4.9181	3.9081	6.5372	5.0901	2.1719	6.0470	5.4641	3.4349	6.8702	3.8162	4.3321	5.3618	4.2079		4.2079	5.6047	4.9995	7.4256	5.8701	2.4981	6.6466	6.4374	4.3370	7.9400
H26	2.7264	2.4329	4.1378	3.2794	2.1729	5.2705	3.8349	3.4277	4.6507	4.0540	1.0935	6.5372	4.9181	3.9081	6.0470	5.0901	2.1719	6.8702	5.4641	3.4349	5.3618	3.8162	4.3321	4.2079	4.2079		7.4256	5.6047	4.9995	6.6466	5.8701	2.4981	7.9400	6.4374	4.3370
H27	4.7535	5.4977	3.4408	4.9865	5.5355	2.1715	5.2954	5.2217	3.9060	5.4427	6.9398	1.0914	5.9998	6.4204	3.4312	6.1317	7.8825	2.1733	6.3872	7.6621	2.4954	5.3716	4.2520	4.9995	5.6047	7.4256		6.5362	6.5362	4.3357	6.7508	8.9366	2.5064	7.1598	8.5883
H28	4.7535	5.4977	5.5355	3.4408	4.9865	5.2217	2.1715	5.2954	6.9398	3.9060	5.4427	6.4204	1.0914	5.9998	7.8825	3.4312	6.1317	7.6621	2.1733	6.3872	4.2520	2.4954	5.3716	7.4256	4.9995	5.6047	6.5362		6.5362	8.9366	4.3357	6.7508	8.5883	2.5064	7.1598
H29	4.7535	5.4977	4.9865	5.5355	3.4408	5.2954	5.2217	2.1715	5.4427	6.9398	3.9060	5.9998	6.4204	1.0914	6.1317	7.8825	3.4312	6.3872	7.6621	2.1733	5.3716	4.2520	2.4954	5.6047	7.4256	4.9995	6.5362	6.5362		6.7508	8.9366	4.3357	7.1598	8.5883	2.5064
H30	4.7164	4.7150	3.4445	5.9262	5.3183	3.9126	6.9302	5.3683	2.1710	6.3346	6.3415	3.4313	8.1066	6.4073	1.0913	7.6025	7.2420	2.1757	8.4066	7.2762	5.0037	6.9808	4.8803	2.4981	5.8701	6.6466	4.3357	8.9366	6.7508		8.1113	8.1113	2.5088	9.4151	8.1633
H31	4.7164	4.7150	5.3183	3.4445	5.9262	5.3683	3.9126	6.9302	6.3415	2.1710	6.3346	6.4073	3.4313	8.1066	7.2420	1.0913	7.6025	7.2762	2.1757	8.4066	4.8803	5.0037	6.9808	6.6466	2.4981	5.8701	6.7508	4.3357	8.9366	8.1113		8.1113	8.1633	2.5088	9.4151
H32	4.7164	4.7150	5.9262	5.3183	3.4445	6.9302	5.3683	3.9126	6.3346	6.3415	2.1710	8.1066	6.4073	3.4313	7.6025	7.2420	1.0913	8.4066	7.2762	2.1757	6.9808	4.8803	5.0037	5.8701	6.6466	2.4981	8.9366	6.7508	4.3357	8.1113	8.1113		9.4151	8.1633	2.5088
H33	5.4699	5.8735	3.9347	6.2529	6.1904	3.4386	6.9469	5.9295	3.4345	6.6519	7.4968	2.1757	7.9031	7.0449	2.1769	7.6451	8.4073	1.0909	8.2217	8.2134	4.3365	6.9908	5.0608	4.3370	6.4374	7.9400	2.5064	8.5883	7.1598	2.5088	8.1633	9.4151		9.1044	9.1044
H34	5.4699	5.8735	6.1904	3.9347	6.2529	5.9295	3.4386	6.9469	7.4968	3.4345	6.6519	7.0449	2.1757	7.9031	8.4073	2.1769	7.6451	8.2134	1.0909	8.2217	5.0608	4.3365	6.9908	7.9400	4.3370	6.4374	7.1598	2.5064	8.5883	9.4151	2.5088	8.1633	9.1044		9.1044
H35	5.4699	5.8735	6.2529	6.1904	3.9347	6.9469	5.9295	3.4386	6.6519	7.4968	3.4345	7.9031	7.0449	2.1757	7.6451	8.4073	2.1769	8.2217	8.2134	1.0909	6.9908	5.0608	4.3365	6.4374	7.9400	4.3370	8.5883	7.1598	2.5064	8.1633	9.4151	2.5088	9.1044	9.1044

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.172	C1	C3	C9	119.048
C1	C4	C7	122.172	C1	C4	C10	119.048
C1	C5	C8	122.172	C1	C5	C11	119.048
H2	C1	C3	106.393	H2	C1	C4	106.393
H2	C1	C5	106.393	C3	C1	C4	112.366
C3	C1	C5	112.366	C3	C6	C12	120.525
C3	C6	H21	119.701	C3	C9	C15	120.865
C3	C9	H24	119.303	C4	C1	C5	112.366
C4	C7	C13	120.525	C4	C7	H22	119.701
C4	C10	C16	120.865	C4	C10	H25	119.303
C5	C8	C14	120.525	C5	C8	H23	119.701
C5	C11	C17	120.865	C5	C11	H26	119.303
C6	C3	C9	118.742	C6	C12	C18	120.301
C6	C12	H27	119.712	C7	C4	C10	118.742
C7	C13	C19	120.301	C7	C13	H28	119.712
C8	C5	C11	118.742	C8	C14	C20	120.301
C8	C14	H29	119.712	C9	C15	C18	120.013
C9	C15	H30	119.920	C10	C16	C19	120.013
C10	C16	H31	119.920	C11	C17	C20	120.013
C11	C17	H32	119.920	C12	C5	H21	26.522
C12	C18	C15	119.551	C12	C18	H33	120.245
C13	C7	H22	119.757	C13	C19	C16	119.551
C13	C19	H34	120.245	C14	C8	H23	119.757
C14	C20	C17	119.551	C14	C20	H35	120.245
C15	C9	H24	119.831	C15	C18	H33	120.202
C16	C10	H25	119.831	C16	C19	H34	120.202
C17	C11	H26	119.831	C17	C20	H35	120.202
C18	C12	H27	119.987	C18	C15	H30	120.067
C19	C13	H28	119.987	C19	C16	H31	120.067
C20	C14	H29	119.987	C20	C17	H32	120.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/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
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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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)