CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G**

	hartrees
Energy at 0K	-733.162838
Energy at 298.15K
HF Energy	-732.187189
Nuclear repulsion energy	1284.209430

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3215	6.04
2	A	3207	3207	14.81
3	A	3198	3198	35.49
4	A	3188	3188	0.01
5	A	3178	3178	5.43
6	A	3038	3038	10.20
7	A	1652	1652	0.03
8	A	1627	1627	3.10
9	A	1529	1529	1.44
10	A	1480	1480	12.65
11	A	1365	1365	0.83
12	A	1340	1340	1.63
13	A	1208	1208	0.49
14	A	1191	1191	0.05
15	A	1184	1184	0.04
16	A	1109	1109	11.31
17	A	1052	1052	0.09
18	A	1017	1017	0.08
19	A	963	963	0.01
20	A	959	959	0.01
21	A	922	922	1.00
22	A	855	855	0.00
23	A	831	831	2.10
24	A	739	739	41.87
25	A	693	693	20.51
26	A	657	657	0.14
27	A	629	629	0.57
28	A	472	472	3.32
29	A	411	411	0.02
30	A	271	271	0.09
31	A	214	214	0.41
32	A	85	85	0.26
33	A	43	43	0.00
34	E	3215	3215	23.71
34	E	3214	3214	23.72
35	E	3207	3207	23.93
35	E	3207	3207	23.94
36	E	3198	3198	8.99
36	E	3198	3198	8.97
37	E	3187	3187	0.12
37	E	3187	3187	0.12
38	E	3178	3178	5.71
38	E	3178	3178	5.72
39	E	1646	1646	11.00
39	E	1646	1646	11.00
40	E	1632	1632	0.47
40	E	1632	1632	0.47
41	E	1529	1529	22.87
41	E	1529	1529	22.98
42	E	1487	1487	5.51
42	E	1487	1487	5.51
43	E	1374	1374	1.20
43	E	1374	1374	1.20
44	E	1365	1365	0.57
44	E	1365	1365	0.57
45	E	1286	1286	2.99
45	E	1286	1286	2.98
46	E	1217	1217	0.43
46	E	1217	1217	0.43
47	E	1206	1206	1.43
47	E	1206	1206	1.43
48	E	1185	1185	0.02
48	E	1185	1185	0.02
49	E	1104	1104	0.45
49	E	1104	1104	0.45
50	E	1054	1054	7.83
50	E	1054	1054	7.83
51	E	1017	1017	1.34
51	E	1017	1017	1.34
52	E	962	962	0.09
52	E	962	962	0.09
53	E	958	958	0.00
53	E	958	958	0.00
54	E	921	921	1.86
54	E	921	921	1.86
55	E	876	876	0.96
55	E	876	876	0.96
56	E	853	853	0.03
56	E	853	853	0.03
57	E	756	756	38.57
57	E	756	756	38.57
58	E	688	688	32.39
58	E	688	688	32.39
59	E	634	634	1.52
59	E	634	634	1.52
60	E	612	612	10.77
60	E	612	612	10.76
61	E	499	499	4.19
61	E	499	499	4.19
62	E	407	407	0.16
62	E	407	407	0.16
63	E	298	298	0.53
63	E	298	298	0.53
64	E	232	232	0.54
64	E	232	232	0.54
65	E	62	62	0.15
65	E	62	62	0.15
66	E	26	26	0.04
66	E	26	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63630.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 63630.1 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 B2PLYP=FULL/6-311G**

A	B	C
0.01299	0.01299	0.00759

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

Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
H2	0.000	0.000	1.863
C3	0.000	1.465	0.341
C4	1.269	-0.732	0.341
C5	-1.269	-0.732	0.341
C6	0.700	1.923	-0.780
C7	1.315	-1.567	-0.780
C8	-2.015	-0.355	-0.780
C9	-0.755	2.385	1.080
C10	2.443	-0.538	1.080
C11	-1.687	-1.846	1.080
C12	0.640	3.266	-1.156
C13	2.509	-2.187	-1.156
C14	-3.148	-1.079	-1.156
C15	-0.814	3.725	0.709
C16	3.634	-1.157	0.709
C17	-2.819	-2.568	0.709
C18	-0.117	4.171	-0.414
C19	3.671	-1.985	-0.414
C20	-3.554	-2.187	-0.414
H21	1.303	1.230	-1.355
H22	0.414	-1.743	-1.355
H23	-1.717	0.513	-1.355
H24	-1.305	2.041	1.951
H25	2.420	0.110	1.951
H26	-1.115	-2.151	1.951
H27	1.190	3.604	-2.026
H28	2.526	-2.832	-2.026
H29	-3.716	-0.771	-2.026
H30	-1.401	4.422	1.297
H31	4.530	-0.998	1.297
H32	-3.129	-3.424	1.297
H33	-0.158	5.215	-0.704
H34	4.595	-2.470	-0.704
H35	-4.437	-2.744	-0.704

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		1.0964	1.5255	1.5255	1.5255	2.5646	2.5646	2.5646	2.5209	2.5209	2.5209	3.8433	3.8433	3.8433	3.8139	3.8139	3.8139	4.3369	4.3369	4.3369	2.7768	2.7768	2.7768	2.6964	2.6964	2.6964	4.7119	4.7119	4.7119	4.6690	4.6690	4.6690	5.4204	5.4204	5.4204
H2	1.0964		2.1125	2.1125	2.1125	3.3421	3.3421	3.3421	2.6209	2.6209	2.6209	4.4931	4.4931	4.4931	3.9840	3.9840	3.9840	4.7539	4.7539	4.7539	3.6830	3.6830	3.6830	2.4241	2.4241	2.4241	5.4340	5.4340	5.4340	4.6730	4.6730	4.6730	5.8144	5.8144	5.8144
C3	1.5255	2.1125		2.5373	2.5373	1.3982	3.4899	2.9374	1.4010	3.2443	3.7893	2.4275	4.6764	4.3155	2.4309	4.4961	4.9343	2.8123	5.0937	5.1514	2.1512	3.6522	2.5938	2.1509	3.2070	4.1118	3.4050	5.5181	4.9407	3.4092	5.2443	5.8831	3.8959	6.1395	6.2046
C4	1.5255	2.1125	2.5373		2.5373	2.9374	1.3982	3.4899	3.7893	1.4010	3.2443	4.3155	2.4275	4.6764	4.9343	2.4309	4.4961	5.1514	2.8123	5.0937	2.5938	2.1512	3.6522	4.1118	2.1509	3.2070	4.9407	3.4050	5.5181	5.8831	3.4092	5.2443	6.2046	3.8959	6.1395
C5	1.5255	2.1125	2.5373	2.5373		3.4899	2.9374	1.3982	3.2443	3.7893	1.4010	4.6764	4.3155	2.4275	4.4961	4.9343	2.4309	5.0937	5.1514	2.8123	3.6522	2.5938	2.1512	3.2070	4.1118	2.1509	5.5181	4.9407	3.4050	5.2443	5.8831	3.4092	6.1395	6.2046	3.8959
C6	2.5646	3.3421	1.3982	2.9374	3.4899		3.5437	3.5437	2.4064	3.5428	4.8336	1.3964	4.5056	4.8949	2.7860	4.5068	5.8963	2.4203	4.9222	5.9260	1.0834	3.7215	2.8559	3.3895	3.7015	5.2288	2.1494	5.2438	5.3205	3.8699	5.2455	6.8968	3.4031	5.8718	6.9408
C7	2.5646	3.3421	3.4899	1.3982	2.9374	3.5437		3.5437	4.8336	2.4064	3.5428	4.8949	1.3964	4.5056	5.8963	2.7860	4.5068	5.9260	2.4203	4.9222	2.8559	1.0834	3.7215	5.2288	3.3895	3.7015	5.3205	2.1494	5.2438	6.8968	3.8699	5.2455	6.9408	3.4031	5.8718
C8	2.5646	3.3421	2.9374	3.4899	1.3982	3.5437	3.5437		3.5428	4.8336	2.4064	4.5056	4.8949	1.3964	4.5068	5.8963	2.7860	4.9222	5.9260	2.4203	3.7215	2.8559	1.0834	3.7015	5.2288	3.3895	5.2438	5.3205	2.1494	5.2455	6.8968	3.8699	5.8718	6.9408	3.4031
C9	2.5209	2.6209	1.4010	3.7893	3.2443	2.4064	4.8336	3.5428		4.3324	4.3324	2.7788	6.0457	4.7667	1.3925	5.6520	5.3781	2.4154	6.3965	5.5644	3.3908	4.9330	3.2180	1.0853	4.0020	4.6319	3.8628	6.9016	5.3266	2.1484	6.2789	6.2788	3.3985	7.4419	6.5607
C10	2.5209	2.6209	3.2443	1.4010	3.7893	3.5428	2.4064	4.8336	4.3324		4.3324	4.7667	2.7788	6.0457	5.3781	1.3925	5.6520	5.5644	2.4154	6.3965	3.2180	3.3908	4.9330	4.6319	1.0853	4.0020	5.3266	3.8628	6.9016	6.2788	2.1484	6.2789	6.5607	3.3985	7.4419
C11	2.5209	2.6209	3.7893	3.2443	1.4010	4.8336	3.5428	2.4064	4.3324	4.3324		6.0457	4.7667	2.7788	5.6520	5.3781	1.3925	6.3965	5.5644	2.4154	4.9330	3.2180	3.3908	4.0020	4.6319	1.0853	6.9016	5.3266	3.8628	6.2789	6.2788	2.1484	7.4419	6.5607	3.3985
C12	3.8433	4.4931	2.4275	4.3155	4.6764	1.3964	4.8949	4.5056	2.7788	4.7667	6.0457		5.7644	5.7644	2.4091	5.6578	7.0341	1.3933	6.1083	6.9189	2.1505	5.0183	3.6290	3.8641	4.7731	6.4860	1.0840	6.4426	6.0022	3.3938	6.2719	8.0611	2.1537	6.9827	7.8805
C13	3.8433	4.4931	4.6764	2.4275	4.3155	4.5056	1.3964	4.8949	6.0457	2.7788	4.7667	5.7644		5.7644	7.0341	2.4091	5.6578	6.9189	1.3933	6.1083	3.6290	2.1505	5.0183	6.4860	3.8641	4.7731	6.0022	1.0840	6.4426	8.0611	3.3938	6.2719	7.8805	2.1537	6.9827
C14	3.8433	4.4931	4.3155	4.6764	2.4275	4.8949	4.5056	1.3964	4.7667	6.0457	2.7788	5.7644	5.7644		5.6578	7.0341	2.4091	6.1083	6.9189	1.3933	5.0183	3.6290	2.1505	4.7731	6.4860	3.8641	6.4426	6.0022	1.0840	6.2719	8.0611	3.3938	6.9827	7.8805	2.1537
C15	3.8139	3.9840	2.4309	4.9343	4.4961	2.7860	5.8963	4.5068	1.3925	5.3781	5.6520	2.4091	7.0341	5.6578		6.6051	6.6051	1.3958	7.3476	6.6124	3.8692	5.9730	3.9237	2.1491	5.0076	6.0132	3.3938	7.8516	6.0103	1.0840	7.1567	7.5380	2.1555	8.3457	7.5486
C16	3.8139	3.9840	4.4961	2.4309	4.9343	4.5068	2.7860	5.8963	5.6520	1.3925	5.3781	5.6578	2.4091	7.0341	6.6051		6.6051	6.6124	1.3958	7.3476	3.9237	3.8692	5.9730	6.0132	2.1491	5.0076	6.0103	3.3938	7.8516	7.5380	1.0840	7.1567	7.5486	2.1555	8.3457
C17	3.8139	3.9840	4.9343	4.4961	2.4309	5.8963	4.5068	2.7860	5.3781	5.6520	1.3925	7.0341	5.6578	2.4091	6.6051	6.6051		7.3476	6.6124	1.3958	5.9730	3.9237	3.8692	5.0076	6.0132	2.1491	7.8516	6.0103	3.3938	7.1567	7.5380	1.0840	8.3457	7.5486	2.1555
C18	4.3369	4.7539	2.8123	5.1514	5.0937	2.4203	5.9260	4.9222	2.4154	5.5644	6.3965	1.3933	6.9189	6.1083	1.3958	6.6124	7.3476		7.2280	7.2280	3.3987	6.0124	4.1023	3.3975	5.3409	6.8233	2.1516	7.6574	6.3233	2.1545	7.1584	8.3487	1.0836	8.1486	8.1597
C19	4.3369	4.7539	5.0937	2.8123	5.1514	4.9222	2.4203	5.9260	6.3965	2.4154	5.5644	6.1083	1.3933	6.9189	7.3476	1.3958	6.6124	7.2280		7.2280	4.1023	3.3987	6.0124	6.8233	3.3975	5.3409	6.3233	2.1516	7.6574	8.3487	2.1545	7.1584	8.1597	1.0836	8.1486
C20	4.3369	4.7539	5.1514	5.0937	2.8123	5.9260	4.9222	2.4203	5.5644	6.3965	2.4154	6.9189	6.1083	1.3933	6.6124	7.3476	1.3958	7.2280	7.2280		6.0124	4.1023	3.3987	5.3409	6.8233	3.3975	7.6574	6.3233	2.1516	7.1584	8.3487	2.1545	8.1486	8.1597	1.0836
H21	2.7768	3.6830	2.1512	2.5938	3.6522	1.0834	2.8559	3.7215	3.3908	3.2180	4.9330	2.1505	3.6290	5.0183	3.8692	3.9237	5.9730	3.3987	4.1023	6.0124		3.1032	3.1032	4.2877	3.6648	5.3105	2.4692	4.2954	5.4443	4.9531	4.7345	6.9527	4.2938	4.9958	7.0117
H22	2.7768	3.6830	3.6522	2.1512	2.5938	3.7215	1.0834	2.8559	4.9330	3.3908	3.2180	5.0183	2.1505	3.6290	5.9730	3.8692	3.9237	6.0124	3.3987	4.1023	3.1032		3.1032	5.3105	4.2877	3.6648	5.4443	2.4692	4.2954	6.9527	4.9531	4.7345	7.0117	4.2938	4.9958
H23	2.7768	3.6830	2.5938	3.6522	2.1512	2.8559	3.7215	1.0834	3.2180	4.9330	3.3908	3.6290	5.0183	2.1505	3.9237	5.9730	3.8692	4.1023	6.0124	3.3987	3.1032	3.1032		3.6648	5.3105	4.2877	4.2954	5.4443	2.4692	4.7345	6.9527	4.9531	4.9958	7.0117	4.2938
H24	2.6964	2.4241	2.1509	4.1118	3.2070	3.3895	5.2288	3.7015	1.0853	4.6319	4.0020	3.8641	6.4860	4.7731	2.1491	6.0132	5.0076	3.3975	6.8233	5.3409	4.2877	5.3105	3.6648		4.1958	4.1958	4.9481	7.3648	5.4348	2.4709	6.6112	5.7985	4.2935	7.8874	6.3053
H25	2.6964	2.4241	3.2070	2.1509	4.1118	3.7015	3.3895	5.2288	4.0020	1.0853	4.6319	4.7731	3.8641	6.4860	5.0076	2.1491	6.0132	5.3409	3.3975	6.8233	3.6648	4.2877	5.3105	4.1958		4.1958	5.4348	4.9481	7.3648	5.7985	2.4709	6.6112	6.3053	4.2935	7.8874
H26	2.6964	2.4241	4.1118	3.2070	2.1509	5.2288	3.7015	3.3895	4.6319	4.0020	1.0853	6.4860	4.7731	3.8641	6.0132	5.0076	2.1491	6.8233	5.3409	3.3975	5.3105	3.6648	4.2877	4.1958	4.1958		7.3648	5.4348	4.9481	6.6112	5.7985	2.4709	7.8874	6.3053	4.2935
H27	4.7119	5.4340	3.4050	4.9407	5.5181	2.1494	5.3205	5.2438	3.8628	5.3266	6.9016	1.0840	6.0022	6.4426	3.3938	6.0103	7.8516	2.1516	6.3233	7.6574	2.4692	5.4443	4.2954	4.9481	5.4348	7.3648		6.5732	6.5732	4.2931	6.5862	8.8935	2.4826	7.0878	8.5855
H28	4.7119	5.4340	5.5181	3.4050	4.9407	5.2438	2.1494	5.3205	6.9016	3.8628	5.3266	6.4426	1.0840	6.0022	7.8516	3.3938	6.0103	7.6574	2.1516	6.3233	4.2954	2.4692	5.4443	7.3648	4.9481	5.4348	6.5732		6.5732	8.8935	4.2931	6.5862	8.5855	2.4826	7.0878
H29	4.7119	5.4340	4.9407	5.5181	3.4050	5.3205	5.2438	2.1494	5.3266	6.9016	3.8628	6.0022	6.4426	1.0840	6.0103	7.8516	3.3938	6.3233	7.6574	2.1516	5.4443	4.2954	2.4692	5.4348	7.3648	4.9481	6.5732	6.5732		6.5862	8.8935	4.2931	7.0878	8.5855	2.4826
H30	4.6690	4.6730	3.4092	5.8831	5.2443	3.8699	6.8968	5.2455	2.1484	6.2788	6.2789	3.3938	8.0611	6.2719	1.0840	7.5380	7.1567	2.1545	8.3487	7.1584	4.9531	6.9527	4.7345	2.4709	5.7985	6.6112	4.2931	8.8935	6.5862		8.0344	8.0344	2.4855	9.3523	8.0364
H31	4.6690	4.6730	5.2443	3.4092	5.8831	5.2455	3.8699	6.8968	6.2789	2.1484	6.2788	6.2719	3.3938	8.0611	7.1567	1.0840	7.5380	7.1584	2.1545	8.3487	4.7345	4.9531	6.9527	6.6112	2.4709	5.7985	6.5862	4.2931	8.8935	8.0344		8.0344	8.0364	2.4855	9.3523
H32	4.6690	4.6730	5.8831	5.2443	3.4092	6.8968	5.2455	3.8699	6.2788	6.2789	2.1484	8.0611	6.2719	3.3938	7.5380	7.1567	1.0840	8.3487	7.1584	2.1545	6.9527	4.7345	4.9531	5.7985	6.6112	2.4709	8.8935	6.5862	4.2931	8.0344	8.0344		9.3523	8.0364	2.4855
H33	5.4204	5.8144	3.8959	6.2046	6.1395	3.4031	6.9408	5.8718	3.3985	6.5607	7.4419	2.1537	7.8805	6.9827	2.1555	7.5486	8.3457	1.0836	8.1597	8.1486	4.2938	7.0117	4.9958	4.2935	6.3053	7.8874	2.4826	8.5855	7.0878	2.4855	8.0364	9.3523		9.0365	9.0365
H34	5.4204	5.8144	6.1395	3.8959	6.2046	5.8718	3.4031	6.9408	7.4419	3.3985	6.5607	6.9827	2.1537	7.8805	8.3457	2.1555	7.5486	8.1486	1.0836	8.1597	4.9958	4.2938	7.0117	7.8874	4.2935	6.3053	7.0878	2.4826	8.5855	9.3523	2.4855	8.0364	9.0365		9.0365
H35	5.4204	5.8144	6.2046	6.1395	3.8959	6.9408	5.8718	3.4031	6.5607	7.4419	3.3985	7.8805	6.9827	2.1537	7.5486	8.3457	2.1555	8.1597	8.1486	1.0836	7.0117	4.9958	4.2938	6.3053	7.8874	4.2935	8.5855	7.0878	2.4826	8.0364	9.3523	2.4855	9.0365	9.0365

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.546	C1	C3	C9	118.884
C1	C4	C7	122.546	C1	C4	C10	118.884
C1	C5	C8	122.546	C1	C5	C11	118.884
H2	C1	C3	106.205	H2	C1	C4	106.205
H2	C1	C5	106.205	C3	C1	C4	112.531
C3	C1	C5	112.531	C3	C6	C12	120.598
C3	C6	H21	119.651	C3	C9	C15	120.964
C3	C9	H24	119.243	C4	C1	C5	112.531
C4	C7	C13	120.598	C4	C7	H22	119.651
C4	C10	C16	120.964	C4	C10	H25	119.243
C5	C8	C14	120.598	C5	C8	H23	119.652
C5	C11	C17	120.964	C5	C11	H26	119.243
C6	C3	C9	118.552	C6	C12	C18	120.357
C6	C12	H27	119.591	C7	C4	C10	118.552
C7	C13	C19	120.357	C7	C13	H28	119.591
C8	C5	C11	118.552	C8	C14	C20	120.357
C8	C14	H29	119.591	C9	C15	C18	120.050
C9	C15	H30	119.832	C10	C16	C19	120.050
C10	C16	H31	119.832	C11	C17	C20	120.050
C11	C17	H32	119.832	C12	C5	H21	26.451
C12	C18	C15	119.478	C12	C18	H33	120.280
C13	C7	H22	119.747	C13	C19	C16	119.478
C13	C19	H34	120.280	C14	C8	H23	119.747
C14	C20	C17	119.478	C14	C20	H35	120.280
C15	C9	H24	119.792	C15	C18	H33	120.241
C16	C10	H25	119.792	C16	C19	H34	120.241
C17	C11	H26	119.792	C17	C20	H35	120.241
C18	C12	H27	120.051	C18	C15	H30	120.118
C19	C13	H28	120.051	C19	C16	H31	120.118
C20	C14	H29	120.051	C20	C17	H32	120.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/6-311G**

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: B2PLYP=FULL/6-311G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)