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	-731.463060
Energy at 298.15K
HF Energy	-728.848977
Nuclear repulsion energy	1289.471544

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	3281	3066	4.17
2	A	3272	3057	21.70
3	A	3264	3050	23.64
4	A	3254	3041	0.02
5	A	3242	3030	7.38
6	A	3089	2887	10.45
7	A	1681	1571	0.05
8	A	1659	1550	2.11
9	A	1554	1452	1.66
10	A	1509	1410	12.30
11	A	1473	1376	0.99
12	A	1366	1277	3.43
13	A	1230	1150	0.28
14	A	1216	1137	0.06
15	A	1209	1130	0.07
16	A	1129	1055	9.43
17	A	1068	998	0.04
18	A	1024	957	0.16
19	A	923	863	0.00
20	A	917	856	0.06
21	A	895	836	0.25
22	A	851	796	0.02
23	A	835	780	0.82
24	A	740	691	37.58
25	A	685	640	7.78
26	A	631	590	0.60
27	A	538	502	0.11
28	A	458	428	1.84
29	A	400	374	0.02
30	A	274	256	0.10
31	A	213	199	0.38
32	A	85	80	0.18
33	A	44	41	0.01
34	E	3281	3065	28.31
34	E	3281	3065	28.31
35	E	3272	3057	14.78
35	E	3272	3057	14.78
36	E	3264	3050	5.00
36	E	3264	3050	5.00
37	E	3254	3040	0.07
37	E	3254	3040	0.07
38	E	3242	3029	4.85
38	E	3242	3029	4.85
39	E	1677	1567	7.76
39	E	1677	1567	7.76
40	E	1663	1554	0.63
40	E	1663	1554	0.63
41	E	1555	1453	20.61
41	E	1555	1453	20.61
42	E	1512	1413	4.72
42	E	1512	1413	4.72
43	E	1483	1386	1.76
43	E	1483	1386	1.76
44	E	1383	1292	0.02
44	E	1383	1292	0.02
45	E	1311	1225	3.48
45	E	1311	1225	3.48
46	E	1242	1161	0.97
46	E	1242	1161	0.97
47	E	1228	1148	2.07
47	E	1228	1148	2.07
48	E	1210	1130	0.04
48	E	1210	1130	0.04
49	E	1123	1050	0.34
49	E	1123	1050	0.34
50	E	1071	1000	5.86
50	E	1071	1000	5.86
51	E	1023	956	2.19
51	E	1023	956	2.19
52	E	920	860	0.43
52	E	920	860	0.43
53	E	917	857	0.25
53	E	917	857	0.25
54	E	897	838	1.28
54	E	897	838	1.28
55	E	880	822	0.53
55	E	880	822	0.53
56	E	849	793	0.00
56	E	849	793	0.00
57	E	747	698	47.81
57	E	747	698	47.81
58	E	641	599	21.87
58	E	641	599	21.87
59	E	630	589	3.92
59	E	630	589	3.92
60	E	552	516	0.23
60	E	552	516	0.23
61	E	477	446	2.29
61	E	477	446	2.29
62	E	397	371	0.16
62	E	397	371	0.16
63	E	297	278	0.54
63	E	297	278	0.54
64	E	235	219	0.57
64	E	235	219	0.57
65	E	62	58	0.10
65	E	62	58	0.10
66	E	27	25	0.04
66	E	27	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64323.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 60103.7 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
0.01312	0.01312	0.00774

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	0.806
H2	0.000	0.000	1.901
C3	0.000	1.451	0.368
C4	1.257	-0.726	0.368
C5	-1.257	-0.726	0.368
C6	0.666	1.878	-0.785
C7	1.294	-1.516	-0.785
C8	-1.960	-0.362	-0.785
C9	-0.737	2.384	1.107
C10	2.433	-0.554	1.107
C11	-1.696	-1.830	1.107
C12	0.601	3.213	-1.185
C13	2.482	-2.127	-1.185
C14	-3.083	-1.086	-1.185
C15	-0.801	3.718	0.711
C16	3.620	-1.165	0.711
C17	-2.819	-2.552	0.711
C18	-0.133	4.136	-0.441
C19	3.648	-1.953	-0.441
C20	-3.516	-2.183	-0.441
H21	1.250	1.169	-1.357
H22	0.388	-1.667	-1.357
H23	-1.638	0.498	-1.357
H24	-1.261	2.058	1.998
H25	2.413	0.063	1.998
H26	-1.152	-2.121	1.998
H27	1.125	3.532	-2.077
H28	2.496	-2.740	-2.077
H29	-3.621	-0.791	-2.077
H30	-1.368	4.428	1.297
H31	4.519	-1.029	1.297
H32	-3.151	-3.399	1.297
H33	-0.178	5.172	-0.750
H34	4.568	-2.431	-0.750
H35	-4.390	-2.740	-0.750

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		1.0957	1.5158	1.5158	1.5158	2.5501	2.5501	2.5501	2.5136	2.5136	2.5136	3.8277	3.8277	3.8277	3.8039	3.8039	3.8039	4.3219	4.3219	4.3219	2.7583	2.7583	2.7583	2.6921	2.6921	2.6921	4.6955	4.6955	4.6955	4.6604	4.6604	4.6604	5.4035	5.4035	5.4035
H2	1.0957		2.1113	2.1113	2.1113	3.3451	3.3451	3.3451	2.6189	2.6189	2.6189	4.4961	4.4961	4.4961	3.9849	3.9849	3.9849	4.7552	4.7552	4.7552	3.6809	3.6809	3.6809	2.4156	2.4156	2.4156	5.4374	5.4374	5.4374	4.6736	4.6736	4.6736	5.8145	5.8145	5.8145
C3	1.5158	2.1113		2.5136	2.5136	1.3986	3.4362	2.9085	1.3999	3.2383	3.7673	2.4247	4.6238	4.2847	2.4279	4.4796	4.9083	2.8073	5.0551	5.1206	2.1489	3.5848	2.5628	2.1482	3.2258	4.0921	3.4017	5.4567	4.9111	3.4052	5.2378	5.8576	3.8889	6.0984	6.1715
C4	1.5158	2.1113	2.5136		2.5136	2.9085	1.3986	3.4362	3.7673	1.3999	3.2383	4.2847	2.4247	4.6238	4.9083	2.4279	4.4796	5.1206	2.8073	5.0551	2.5628	2.1489	3.5848	4.0921	2.1482	3.2258	4.9111	3.4017	5.4567	5.8576	3.4052	5.2378	6.1715	3.8889	6.0984
C5	1.5158	2.1113	2.5136	2.5136		3.4362	2.9085	1.3986	3.2383	3.7673	1.3999	4.6238	4.2847	2.4247	4.4796	4.9083	2.4279	5.0551	5.1206	2.8073	3.5848	2.5628	2.1489	3.2258	4.0921	2.1482	5.4567	4.9111	3.4017	5.2378	5.8576	3.4052	6.0984	6.1715	3.8889
C6	2.5501	3.3451	1.3986	2.9085	3.4362		3.4518	3.4518	2.4094	3.5521	4.7870	1.3953	4.4162	4.7966	2.7877	4.4974	5.8320	2.4195	4.8675	5.8394	1.0819	3.6019	2.7460	3.3899	3.7540	5.2006	2.1477	5.1330	5.2130	3.8697	5.2568	6.8374	3.4000	5.8137	6.8477
C7	2.5501	3.3451	3.4362	1.3986	2.9085	3.4518		3.4518	4.7870	2.4094	3.5521	4.7966	1.3953	4.4162	5.8320	2.7877	4.4974	5.8394	2.4195	4.8675	2.7460	1.0819	3.6019	5.2006	3.3899	3.7540	5.2130	2.1477	5.1330	6.8374	3.8697	5.2568	6.8477	3.4000	5.8137
C8	2.5501	3.3451	2.9085	3.4362	1.3986	3.4518	3.4518		3.5521	4.7870	2.4094	4.4162	4.7966	1.3953	4.4974	5.8320	2.7877	4.8675	5.8394	2.4195	3.6019	2.7460	1.0819	3.7540	5.2006	3.3899	5.1330	5.2130	2.1477	5.2568	6.8374	3.8697	5.8137	6.8477	3.4000
C9	2.5136	2.6189	1.3999	3.7673	3.2383	2.4094	4.7870	3.5521		4.3223	4.3223	2.7807	5.9976	4.7752	1.3925	5.6338	5.3719	2.4148	6.3593	5.5654	3.3905	4.8734	3.2315	1.0837	4.0130	4.6112	3.8628	6.8446	5.3421	2.1474	6.2699	6.2691	3.3958	7.4015	6.5611
C10	2.5136	2.6189	3.2383	1.3999	3.7673	3.5521	2.4094	4.7870	4.3223		4.3223	4.7752	2.7807	5.9976	5.3719	1.3925	5.6338	5.5654	2.4148	6.3593	3.2315	3.3905	4.8734	4.6112	1.0837	4.0130	5.3421	3.8628	6.8446	6.2691	2.1474	6.2699	6.5611	3.3958	7.4015
C11	2.5136	2.6189	3.7673	3.2383	1.3999	4.7870	3.5521	2.4094	4.3223	4.3223		5.9976	4.7752	2.7807	5.6338	5.3719	1.3925	6.3593	5.5654	2.4148	4.8734	3.2315	3.3905	4.0130	4.6112	1.0837	6.8446	5.3421	3.8628	6.2699	6.2691	2.1474	7.4015	6.5611	3.3958
C12	3.8277	4.4961	2.4247	4.2847	4.6238	1.3953	4.7966	4.4162	2.7807	4.7752	5.9976		5.6623	5.6623	2.4109	5.6465	6.9665	1.3939	6.0444	6.8278	2.1514	4.8881	3.5237	3.8644	4.8313	6.4546	1.0821	6.3113	5.8872	3.3933	6.2859	7.9973	2.1519	6.9131	7.7807
C13	3.8277	4.4961	4.6238	2.4247	4.2847	4.4162	1.3953	4.7966	5.9976	2.7807	4.7752	5.6623		5.6623	6.9665	2.4109	5.6465	6.8278	1.3939	6.0444	3.5237	2.1514	4.8881	6.4546	3.8644	4.8313	5.8872	1.0821	6.3113	7.9973	3.3933	6.2859	7.7807	2.1519	6.9131
C14	3.8277	4.4961	4.2847	4.6238	2.4247	4.7966	4.4162	1.3953	4.7752	5.9976	2.7807	5.6623	5.6623		5.6465	6.9665	2.4109	6.0444	6.8278	1.3939	4.8881	3.5237	2.1514	4.8313	6.4546	3.8644	6.3113	5.8872	1.0821	6.2859	7.9973	3.3933	6.9131	7.7807	2.1519
C15	3.8039	3.9849	2.4279	4.9083	4.4796	2.7877	5.8320	4.4974	1.3925	5.3719	5.6338	2.4109	6.9665	5.6465		6.5866	6.5866	1.3956	7.2990	6.5964	3.8694	5.8891	3.9173	2.1500	5.0338	5.9892	3.3930	7.7678	6.0047	1.0820	7.1534	7.5171	2.1531	8.2924	7.5311
C16	3.8039	3.9849	4.4796	2.4279	4.9083	4.4974	2.7877	5.8320	5.6338	1.3925	5.3719	5.6465	2.4109	6.9665	6.5866		6.5866	6.5964	1.3956	7.2990	3.9173	3.8694	5.8891	5.9892	2.1500	5.0338	6.0047	3.3930	7.7678	7.5171	1.0820	7.1534	7.5311	2.1531	8.2924
C17	3.8039	3.9849	4.9083	4.4796	2.4279	5.8320	4.4974	2.7877	5.3719	5.6338	1.3925	6.9665	5.6465	2.4109	6.5866	6.5866		7.2990	6.5964	1.3956	5.8891	3.9173	3.8694	5.0338	5.9892	2.1500	7.7678	6.0047	3.3930	7.1534	7.5171	1.0820	8.2924	7.5311	2.1531
C18	4.3219	4.7552	2.8073	5.1206	5.0551	2.4195	5.8394	4.8675	2.4148	5.5654	6.3593	1.3939	6.8278	6.0444	1.3956	6.5964	7.2990		7.1676	7.1676	3.3987	5.8979	4.0427	3.3970	5.3869	6.7926	2.1501	7.5411	6.2551	2.1525	7.1650	8.3008	1.0817	8.0822	8.0932
C19	4.3219	4.7552	5.0551	2.8073	5.1206	4.8675	2.4195	5.8394	6.3593	2.4148	5.5654	6.0444	1.3939	6.8278	7.2990	1.3956	6.5964	7.1676		7.1676	4.0427	3.3987	5.8979	6.7926	3.3970	5.3869	6.2551	2.1501	7.5411	8.3008	2.1525	7.1650	8.0932	1.0817	8.0822
C20	4.3219	4.7552	5.1206	5.0551	2.8073	5.8394	4.8675	2.4195	5.5654	6.3593	2.4148	6.8278	6.0444	1.3939	6.5964	7.2990	1.3956	7.1676	7.1676		5.8979	4.0427	3.3987	5.3869	6.7926	3.3970	7.5411	6.2551	2.1501	7.1650	8.3008	2.1525	8.0822	8.0932	1.0817
H21	2.7583	3.6809	2.1489	2.5628	3.5848	1.0819	2.7460	3.6019	3.3905	3.2315	4.8734	2.1514	3.5237	4.8881	3.8694	3.9173	5.8891	3.3987	4.0427	5.8979		2.9644	2.9644	4.2838	3.7196	5.2776	2.4725	4.1661	5.2997	4.9514	4.7506	6.8759	4.2924	4.9341	6.8888
H22	2.7583	3.6809	3.5848	2.1489	2.5628	3.6019	1.0819	2.7460	4.8734	3.3905	3.2315	4.8881	2.1514	3.5237	5.8891	3.8694	3.9173	5.8979	3.3987	4.0427	2.9644		2.9644	5.2776	4.2838	3.7196	5.2997	2.4725	4.1661	6.8759	4.9514	4.7506	6.8888	4.2924	4.9341
H23	2.7583	3.6809	2.5628	3.5848	2.1489	2.7460	3.6019	1.0819	3.2315	4.8734	3.3905	3.5237	4.8881	2.1514	3.9173	5.8891	3.8694	4.0427	5.8979	3.3987	2.9644	2.9644		3.7196	5.2776	4.2838	4.1661	5.2997	2.4725	4.7506	6.8759	4.9514	4.9341	6.8888	4.2924
H24	2.6921	2.4156	2.1482	4.0921	3.2258	3.3899	5.2006	3.7540	1.0837	4.6112	4.0130	3.8644	6.4546	4.8313	2.1500	5.9892	5.0338	3.3970	6.7926	5.3869	4.2838	5.2776	3.7196		4.1807	4.1807	4.9465	7.3309	5.5040	2.4735	6.5900	5.8171	4.2916	7.8539	6.3533
H25	2.6921	2.4156	3.2258	2.1482	4.0921	3.7540	3.3899	5.2006	4.0130	1.0837	4.6112	4.8313	3.8644	6.4546	5.0338	2.1500	5.9892	5.3869	3.3970	6.7926	3.7196	4.2838	5.2776	4.1807		4.1807	5.5040	4.9465	7.3309	5.8171	2.4735	6.5900	6.3533	4.2916	7.8539
H26	2.6921	2.4156	4.0921	3.2258	2.1482	5.2006	3.7540	3.3899	4.6112	4.0130	1.0837	6.4546	4.8313	3.8644	5.9892	5.0338	2.1500	6.7926	5.3869	3.3970	5.2776	3.7196	4.2838	4.1807	4.1807		7.3309	5.5040	4.9465	6.5900	5.8171	2.4735	7.8539	6.3533	4.2916
H27	4.6955	5.4374	3.4017	4.9111	5.4567	2.1477	5.2130	5.1330	3.8628	5.3421	6.8446	1.0821	5.8872	6.3113	3.3930	6.0047	7.7678	2.1501	6.2551	7.5411	2.4725	5.2997	4.1661	4.9465	5.5040	7.3309		6.4200	6.4200	4.2899	6.6109	8.8146	2.4795	7.0122	8.4562
H28	4.6955	5.4374	5.4567	3.4017	4.9111	5.1330	2.1477	5.2130	6.8446	3.8628	5.3421	6.3113	1.0821	5.8872	7.7678	3.3930	6.0047	7.5411	2.1501	6.2551	4.1661	2.4725	5.2997	7.3309	4.9465	5.5040	6.4200		6.4200	8.8146	4.2899	6.6109	8.4562	2.4795	7.0122
H29	4.6955	5.4374	4.9111	5.4567	3.4017	5.2130	5.1330	2.1477	5.3421	6.8446	3.8628	5.8872	6.3113	1.0821	6.0047	7.7678	3.3930	6.2551	7.5411	2.1501	5.2997	4.1661	2.4725	5.5040	7.3309	4.9465	6.4200	6.4200		6.6109	8.8146	4.2899	7.0122	8.4562	2.4795
H30	4.6604	4.6736	3.4052	5.8576	5.2378	3.8697	6.8374	5.2568	2.1474	6.2691	6.2699	3.3933	7.9973	6.2859	1.0820	7.5171	7.1534	2.1525	8.3008	7.1650	4.9514	6.8759	4.7506	2.4735	5.8171	6.5900	4.2899	8.8146	6.6109		8.0270	8.0270	2.4821	9.2993	8.0439
H31	4.6604	4.6736	5.2378	3.4052	5.8576	5.2568	3.8697	6.8374	6.2699	2.1474	6.2691	6.2859	3.3933	7.9973	7.1534	1.0820	7.5171	7.1650	2.1525	8.3008	4.7506	4.9514	6.8759	6.5900	2.4735	5.8171	6.6109	4.2899	8.8146	8.0270		8.0270	8.0439	2.4821	9.2993
H32	4.6604	4.6736	5.8576	5.2378	3.4052	6.8374	5.2568	3.8697	6.2691	6.2699	2.1474	7.9973	6.2859	3.3933	7.5171	7.1534	1.0820	8.3008	7.1650	2.1525	6.8759	4.7506	4.9514	5.8171	6.5900	2.4735	8.8146	6.6109	4.2899	8.0270	8.0270		9.2993	8.0439	2.4821
H33	5.4035	5.8145	3.8889	6.1715	6.0984	3.4000	6.8477	5.8137	3.3958	6.5611	7.4015	2.1519	7.7807	6.9131	2.1531	7.5311	8.2924	1.0817	8.0932	8.0822	4.2924	6.8888	4.9341	4.2916	6.3533	7.8539	2.4795	8.4562	7.0122	2.4821	8.0439	9.2993		8.9628	8.9628
H34	5.4035	5.8145	6.0984	3.8889	6.1715	5.8137	3.4000	6.8477	7.4015	3.3958	6.5611	6.9131	2.1519	7.7807	8.2924	2.1531	7.5311	8.0822	1.0817	8.0932	4.9341	4.2924	6.8888	7.8539	4.2916	6.3533	7.0122	2.4795	8.4562	9.2993	2.4821	8.0439	8.9628		8.9628
H35	5.4035	5.8145	6.1715	6.0984	3.8889	6.8477	5.8137	3.4000	6.5611	7.4015	3.3958	7.7807	6.9131	2.1519	7.5311	8.2924	2.1531	8.0932	8.0822	1.0817	6.8888	4.9341	4.2924	6.3533	7.8539	4.2916	8.4562	7.0122	2.4795	8.0439	9.2993	2.4821	8.9628	8.9628

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.038	C1	C3	C9	119.050
C1	C4	C7	122.038	C1	C4	C10	119.050
C1	C5	C8	122.038	C1	C5	C11	119.050
H2	C1	C3	106.785	H2	C1	C4	106.785
H2	C1	C5	106.785	C3	C1	C4	112.019
C3	C1	C5	112.019	C3	C6	C12	120.423
C3	C6	H21	119.532	C3	C9	C15	120.788
C3	C9	H24	119.212	C4	C1	C5	112.019
C4	C7	C13	120.423	C4	C7	H22	119.532
C4	C10	C16	120.788	C4	C10	H25	119.212
C5	C8	C14	120.423	C5	C8	H23	119.532
C5	C11	C17	120.788	C5	C11	H26	119.212
C6	C3	C9	118.851	C6	C12	C18	120.321
C6	C12	H27	119.672	C7	C4	C10	118.851
C7	C13	C19	120.321	C7	C13	H28	119.672
C8	C5	C11	118.851	C8	C14	C20	120.321
C8	C14	H29	119.672	C9	C15	C18	120.017
C9	C15	H30	119.883	C10	C16	C19	120.017
C10	C16	H31	119.883	C11	C17	C20	120.017
C11	C17	H32	119.883	C12	C5	H21	26.754
C12	C18	C15	119.598	C12	C18	H33	120.216
C13	C7	H22	120.035	C13	C19	C16	119.598
C13	C19	H34	120.216	C14	C8	H23	120.035
C14	C20	C17	119.598	C14	C20	H35	120.216
C15	C9	H24	120.000	C15	C18	H33	120.184
C16	C10	H25	120.000	C16	C19	H34	120.184
C17	C11	H26	120.000	C17	C20	H35	120.184
C18	C12	H27	120.006	C18	C15	H30	120.100
C19	C13	H28	120.006	C19	C16	H31	120.100
C20	C14	H29	120.006	C20	C17	H32	120.100

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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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)