CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-732.857760
Energy at 298.15K
HF Energy	-732.024218
Nuclear repulsion energy	1282.841971

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3070	9.01
2	A	3230	3064	12.72
3	A	3220	3054	43.66
4	A	3210	3044	0.01
5	A	3200	3035	7.41
6	A	3050	2892	11.27
7	A	1674	1587	0.02
8	A	1649	1564	3.15
9	A	1552	1472	5.52
10	A	1502	1425	12.36
11	A	1385	1313	0.70
12	A	1359	1289	2.11
13	A	1228	1164	0.31
14	A	1204	1142	0.06
15	A	1201	1139	0.05
16	A	1124	1066	9.23
17	A	1064	1009	0.05
18	A	1023	970	0.09
19	A	963	914	0.01
20	A	953	904	0.00
21	A	922	874	0.81
22	A	862	817	0.00
23	A	837	794	1.75
24	A	746	708	33.50
25	A	700	664	10.87
26	A	664	630	0.28
27	A	633	601	0.41
28	A	477	453	1.83
29	A	416	394	0.01
30	A	272	258	0.08
31	A	214	203	0.37
32	A	88	83	0.18
33	A	43	41	0.00
34	E	3237	3070	21.19
34	E	3237	3070	21.24
35	E	3230	3063	32.26
35	E	3230	3063	32.25
36	E	3220	3053	9.43
36	E	3220	3053	9.42
37	E	3210	3044	0.06
37	E	3210	3044	0.05
38	E	3199	3034	6.13
38	E	3199	3034	6.13
39	E	1668	1582	10.50
39	E	1668	1582	10.50
40	E	1653	1568	0.64
40	E	1653	1568	0.64
41	E	1552	1472	17.81
41	E	1552	1472	22.01
42	E	1509	1431	4.94
42	E	1509	1431	4.94
43	E	1395	1323	1.92
43	E	1395	1323	1.92
44	E	1384	1312	0.42
44	E	1384	1312	0.42
45	E	1303	1235	3.80
45	E	1303	1235	3.80
46	E	1231	1168	0.95
46	E	1231	1168	0.95
47	E	1225	1162	1.29
47	E	1225	1162	1.30
48	E	1205	1142	0.03
48	E	1205	1142	0.03
49	E	1119	1061	0.31
49	E	1119	1061	0.31
50	E	1067	1012	6.20
50	E	1067	1012	6.20
51	E	1023	970	1.81
51	E	1023	970	1.81
52	E	961	912	0.06
52	E	961	912	0.06
53	E	951	902	0.02
53	E	951	902	0.02
54	E	922	874	1.78
54	E	922	874	1.79
55	E	881	836	0.89
55	E	881	836	0.89
56	E	859	815	0.00
56	E	859	815	0.00
57	E	763	723	33.39
57	E	762	723	33.39
58	E	696	660	24.95
58	E	696	660	24.95
59	E	638	605	1.65
59	E	638	605	1.65
60	E	615	584	11.39
60	E	615	584	11.39
61	E	504	478	2.71
61	E	504	478	2.71
62	E	412	391	0.19
62	E	412	391	0.19
63	E	299	284	0.53
63	E	299	284	0.53
64	E	235	223	0.63
64	E	235	223	0.63
65	E	63	60	0.09
65	E	63	60	0.09
66	E	27	25	0.05
66	E	26	25	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64202.1 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 60889.3 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/6-31G*

A	B	C
0.01293	0.01293	0.00760

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
H2	0.000	0.000	1.858
C3	0.000	1.466	0.337
C4	1.270	-0.733	0.337
C5	-1.270	-0.733	0.337
C6	0.673	1.920	-0.803
C7	1.327	-1.542	-0.803
C8	-1.999	-0.378	-0.803
C9	-0.727	2.392	1.098
C10	2.435	-0.566	1.098
C11	-1.708	-1.825	1.098
C12	0.616	3.266	-1.174
C13	2.520	-2.167	-1.174
C14	-3.136	-1.099	-1.174
C15	-0.782	3.735	0.733
C16	3.626	-1.191	0.733
C17	-2.844	-2.544	0.733
C18	-0.109	4.178	-0.408
C19	3.672	-1.994	-0.408
C20	-3.563	-2.183	-0.408
H21	1.253	1.222	-1.397
H22	0.432	-1.696	-1.397
H23	-1.685	0.474	-1.397
H24	-1.257	2.052	1.984
H25	2.405	0.062	1.984
H26	-1.149	-2.114	1.984
H27	1.147	3.600	-2.060
H28	2.544	-2.793	-2.060
H29	-3.691	-0.807	-2.060
H30	-1.346	4.437	1.339
H31	4.515	-1.053	1.339
H32	-3.170	-3.384	1.339
H33	-0.147	5.224	-0.694
H34	4.598	-2.485	-0.694
H35	-4.450	-2.739	-0.694

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		1.0977	1.5262	1.5262	1.5262	2.5661	2.5661	2.5661	2.5225	2.5225	2.5225	3.8453	3.8453	3.8453	3.8162	3.8162	3.8162	4.3395	4.3395	4.3395	2.7786	2.7786	2.7786	2.6993	2.6993	2.6993	4.7150	4.7150	4.7150	4.6725	4.6725	4.6725	5.4248	5.4248	5.4248
H2	1.0977		2.1131	2.1131	2.1131	3.3502	3.3502	3.3502	2.6130	2.6130	2.6130	4.4987	4.4987	4.4987	3.9787	3.9787	3.9787	4.7542	4.7542	4.7542	3.6964	3.6964	3.6964	2.4095	2.4095	2.4095	5.4433	5.4433	5.4433	4.6655	4.6655	4.6655	5.8161	5.8161	5.8161
C3	1.5262	2.1131		2.5393	2.5393	1.3993	3.4800	2.9487	1.4017	3.2617	3.7856	2.4289	4.6720	4.3240	2.4324	4.5123	4.9325	2.8141	5.1006	5.1546	2.1532	3.6323	2.6133	2.1531	3.2358	4.1052	3.4077	5.5097	4.9531	3.4120	5.2669	5.8799	3.8994	6.1488	6.2093
C4	1.5262	2.1131	2.5393		2.5393	2.9487	1.3993	3.4800	3.7856	1.4017	3.2617	4.3240	2.4289	4.6720	4.9325	2.4324	4.5123	5.1546	2.8141	5.1006	2.6133	2.1532	3.6323	4.1052	2.1531	3.2358	4.9531	3.4077	5.5097	5.8799	3.4120	5.2669	6.2093	3.8994	6.1488
C5	1.5262	2.1131	2.5393	2.5393		3.4800	2.9487	1.3993	3.2617	3.7856	1.4017	4.6720	4.3240	2.4289	4.5123	4.9325	2.4324	5.1006	5.1546	2.8141	3.6323	2.6133	2.1532	3.2358	4.1052	2.1531	5.5097	4.9531	3.4077	5.2669	5.8799	3.4120	6.1488	6.2093	3.8994
C6	2.5661	3.3502	1.3993	2.9487	3.4800		3.5237	3.5237	2.4073	3.5920	4.8280	1.3967	4.5000	4.8742	2.7871	4.5559	5.8870	2.4214	4.9475	5.9106	1.0848	3.6726	2.8286	3.3923	3.7713	5.2308	2.1509	5.2245	5.2966	3.8727	5.3102	6.8908	3.4058	5.9007	6.9258
C7	2.5661	3.3502	3.4800	1.3993	2.9487	3.5237		3.5237	4.8280	2.4073	3.5920	4.8742	1.3967	4.5000	5.8870	2.7871	4.5559	5.9106	2.4214	4.9475	2.8286	1.0848	3.6726	5.2308	3.3923	3.7713	5.2966	2.1509	5.2245	6.8908	3.8727	5.3102	6.9258	3.4058	5.9007
C8	2.5661	3.3502	2.9487	3.4800	1.3993	3.5237	3.5237		3.5920	4.8280	2.4073	4.5000	4.8742	1.3967	4.5559	5.8870	2.7871	4.9475	5.9106	2.4214	3.6726	2.8286	1.0848	3.7713	5.2308	3.3923	5.2245	5.2966	2.1509	5.3102	6.8908	3.8727	5.9007	6.9258	3.4058
C9	2.5225	2.6130	1.4017	3.7856	3.2617	2.4073	4.8280	3.5920		4.3299	4.3299	2.7799	6.0399	4.8115	1.3932	5.6491	5.3835	2.4165	6.3923	5.5897	3.3932	4.9275	3.2895	1.0869	4.0030	4.6118	3.8656	6.8960	5.3841	2.1503	6.2776	6.2756	3.4012	7.4392	6.5883
C10	2.5225	2.6130	3.2617	1.4017	3.7856	3.5920	2.4073	4.8280	4.3299		4.3299	4.8115	2.7799	6.0399	5.3835	1.3932	5.6491	5.5897	2.4165	6.3923	3.2895	3.3932	4.9275	4.6118	1.0869	4.0030	5.3841	3.8656	6.8960	6.2756	2.1503	6.2776	6.5883	3.4012	7.4392
C11	2.5225	2.6130	3.7856	3.2617	1.4017	4.8280	3.5920	2.4073	4.3299	4.3299		6.0399	4.8115	2.7799	5.6491	5.3835	1.3932	6.3923	5.5897	2.4165	4.9275	3.2895	3.3932	4.0030	4.6118	1.0869	6.8960	5.3841	3.8656	6.2776	6.2756	2.1503	7.4392	6.5883	3.4012
C12	3.8453	4.4987	2.4289	4.3240	4.6720	1.3967	4.8742	4.5000	2.7799	4.8115	6.0399		5.7560	5.7560	2.4102	5.7051	7.0260	1.3942	6.1312	6.9098	2.1519	4.9702	3.6247	3.8668	4.8407	6.4831	1.0857	6.4193	5.9935	3.3966	6.3378	8.0538	2.1559	7.0102	7.8716
C13	3.8453	4.4987	4.6720	2.4289	4.3240	4.5000	1.3967	4.8742	6.0399	2.7799	4.8115	5.7560		5.7560	7.0260	2.4102	5.7051	6.9098	1.3942	6.1312	3.6247	2.1519	4.9702	6.4831	3.8668	4.8407	5.9935	1.0857	6.4193	8.0538	3.3966	6.3378	7.8716	2.1559	7.0102
C14	3.8453	4.4987	4.3240	4.6720	2.4289	4.8742	4.5000	1.3967	4.8115	6.0399	2.7799	5.7560	5.7560		5.7051	7.0260	2.4102	6.1312	6.9098	1.3942	4.9702	3.6247	2.1519	4.8407	6.4831	3.8668	6.4193	5.9935	1.0857	6.3378	8.0538	3.3966	7.0102	7.8716	2.1559
C15	3.8162	3.9787	2.4324	4.9325	4.5123	2.7871	5.8870	4.5559	1.3932	5.3835	5.6491	2.4102	7.0260	5.7051		6.6097	6.6097	1.3964	7.3463	6.6384	3.8719	5.9590	3.9984	2.1506	5.0212	5.9932	3.3965	7.8407	6.0740	1.0856	7.1662	7.5334	2.1575	8.3460	7.5774
C16	3.8162	3.9787	4.5123	2.4324	4.9325	4.5559	2.7871	5.8870	5.6491	1.3932	5.3835	5.7051	2.4102	7.0260	6.6097		6.6097	6.6384	1.3964	7.3463	3.9984	3.8719	5.9590	5.9932	2.1506	5.0212	6.0740	3.3965	7.8407	7.5334	1.0856	7.1662	7.5774	2.1574	8.3460
C17	3.8162	3.9787	4.9325	4.5123	2.4324	5.8870	4.5559	2.7871	5.3835	5.6491	1.3932	7.0260	5.7051	2.4102	6.6097	6.6097		7.3463	6.6384	1.3964	5.9590	3.9984	3.8719	5.0212	5.9932	2.1506	7.8407	6.0740	3.3965	7.1662	7.5334	1.0856	8.3460	7.5774	2.1574
C18	4.3395	4.7542	2.8141	5.1546	5.1006	2.4214	5.9106	4.9475	2.4165	5.5897	6.3923	1.3942	6.9098	6.1312	1.3964	6.6384	7.3463		7.2382	7.2382	3.4011	5.9810	4.1445	3.3998	5.3834	6.8112	2.1539	7.6391	6.3562	2.1565	7.1972	8.3424	1.0853	8.1620	8.1715
C19	4.3395	4.7542	5.1006	2.8141	5.1546	4.9475	2.4214	5.9106	6.3923	2.4165	5.5897	6.1312	1.3942	6.9098	7.3463	1.3964	6.6384	7.2382		7.2382	4.1445	3.4011	5.9810	6.8112	3.3998	5.3834	6.3562	2.1539	7.6391	8.3424	2.1565	7.1972	8.1715	1.0853	8.1620
C20	4.3395	4.7542	5.1546	5.1006	2.8141	5.9106	4.9475	2.4214	5.5897	6.3923	2.4165	6.9098	6.1312	1.3942	6.6384	7.3463	1.3964	7.2382	7.2382		5.9810	4.1445	3.4011	5.3834	6.8112	3.3998	7.6391	6.3562	2.1539	7.1972	8.3424	2.1565	8.1620	8.1715	1.0853
H21	2.7786	3.6964	2.1532	2.6133	3.6323	1.0848	2.8286	3.6726	3.3932	3.2895	4.9275	2.1519	3.6247	4.9702	3.8719	3.9984	5.9590	3.4011	4.1445	5.9810		3.0317	3.0317	4.2919	3.7557	5.3229	2.4706	4.2694	5.3850	4.9575	4.8278	6.9472	4.2975	5.0418	6.9798
H22	2.7786	3.6964	3.6323	2.1532	2.6133	3.6726	1.0848	2.8286	4.9275	3.3932	3.2895	4.9702	2.1519	3.6247	5.9590	3.8719	3.9984	5.9810	3.4011	4.1445	3.0317		3.0317	5.3229	4.2919	3.7557	5.3850	2.4706	4.2694	6.9472	4.9575	4.8278	6.9798	4.2975	5.0418
H23	2.7786	3.6964	2.6133	3.6323	2.1532	2.8286	3.6726	1.0848	3.2895	4.9275	3.3932	3.6247	4.9702	2.1519	3.9984	5.9590	3.8719	4.1445	5.9810	3.4011	3.0317	3.0317		3.7557	5.3229	4.2919	4.2694	5.3850	2.4706	4.8278	6.9472	4.9575	5.0418	6.9798	4.2975
H24	2.6993	2.4095	2.1531	4.1052	3.2358	3.3923	5.2308	3.7713	1.0869	4.6118	4.0030	3.8668	6.4831	4.8407	2.1506	5.9932	5.0212	3.3998	6.8112	5.3834	4.2919	5.3229	3.7557		4.1678	4.1678	4.9525	7.3672	5.5184	2.4722	6.5859	5.7985	4.2971	7.8757	6.3506
H25	2.6993	2.4095	3.2358	2.1531	4.1052	3.7713	3.3923	5.2308	4.0030	1.0869	4.6118	4.8407	3.8668	6.4831	5.0212	2.1506	5.9932	5.3834	3.3998	6.8112	3.7557	4.2919	5.3229	4.1678		4.1678	5.5184	4.9525	7.3672	5.7985	2.4722	6.5859	6.3506	4.2971	7.8757
H26	2.6993	2.4095	4.1052	3.2358	2.1531	5.2308	3.7713	3.3923	4.6118	4.0030	1.0869	6.4831	4.8407	3.8668	5.9932	5.0212	2.1506	6.8112	5.3834	3.3998	5.3229	3.7557	4.2919	4.1678	4.1678		7.3672	5.5184	4.9525	6.5859	5.7985	2.4722	7.8757	6.3506	4.2971
H27	4.7150	5.4433	3.4077	4.9531	5.5097	2.1509	5.2966	5.2245	3.8656	5.3841	6.8960	1.0857	5.9935	6.4193	3.3965	6.0740	7.8407	2.1539	6.3562	7.6391	2.4706	5.3850	4.2694	4.9525	5.5184	7.3672		6.5437	6.5437	4.2975	6.6748	8.8858	2.4855	7.1269	8.5661
H28	4.7150	5.4433	5.5097	3.4077	4.9531	5.2245	2.1509	5.2966	6.8960	3.8656	5.3841	6.4193	1.0857	5.9935	7.8407	3.3965	6.0740	7.6391	2.1539	6.3562	4.2694	2.4706	5.3850	7.3672	4.9525	5.5184	6.5437		6.5437	8.8858	4.2975	6.6748	8.5661	2.4855	7.1269
H29	4.7150	5.4433	4.9531	5.5097	3.4077	5.2966	5.2245	2.1509	5.3841	6.8960	3.8656	5.9935	6.4193	1.0857	6.0740	7.8407	3.3965	6.3562	7.6391	2.1539	5.3850	4.2694	2.4706	5.5184	7.3672	4.9525	6.5437	6.5437		6.6748	8.8858	4.2975	7.1269	8.5661	2.4855
H30	4.6725	4.6655	3.4120	5.8799	5.2669	3.8727	6.8908	5.3102	2.1503	6.2756	6.2776	3.3966	8.0538	6.3378	1.0856	7.5334	7.1662	2.1565	8.3424	7.1972	4.9575	6.9472	4.8278	2.4722	5.7985	6.5859	4.2975	8.8858	6.6748		8.0307	8.0307	2.4881	9.3468	8.0793
H31	4.6725	4.6655	5.2669	3.4120	5.8799	5.3102	3.8727	6.8908	6.2776	2.1503	6.2756	6.3378	3.3966	8.0538	7.1662	1.0856	7.5334	7.1972	2.1565	8.3424	4.8278	4.9575	6.9472	6.5859	2.4722	5.7985	6.6748	4.2975	8.8858	8.0307		8.0307	8.0793	2.4881	9.3468
H32	4.6725	4.6655	5.8799	5.2669	3.4120	6.8908	5.3102	3.8727	6.2756	6.2776	2.1503	8.0538	6.3378	3.3966	7.5334	7.1662	1.0856	8.3424	7.1972	2.1565	6.9472	4.8278	4.9575	5.7985	6.5859	2.4722	8.8858	6.6748	4.2975	8.0307	8.0307		9.3468	8.0793	2.4881
H33	5.4248	5.8161	3.8994	6.2093	6.1488	3.4058	6.9258	5.9007	3.4012	6.5883	7.4392	2.1559	7.8716	7.0102	2.1575	7.5774	8.3460	1.0853	8.1715	8.1620	4.2975	6.9798	5.0418	4.2971	6.3506	7.8757	2.4855	8.5661	7.1269	2.4881	8.0793	9.3468		9.0516	9.0516
H34	5.4248	5.8161	6.1488	3.8994	6.2093	5.9007	3.4058	6.9258	7.4392	3.4012	6.5883	7.0102	2.1559	7.8716	8.3460	2.1574	7.5774	8.1620	1.0853	8.1715	5.0418	4.2975	6.9798	7.8757	4.2971	6.3506	7.1269	2.4855	8.5661	9.3468	2.4881	8.0793	9.0516		9.0516
H35	5.4248	5.8161	6.2093	6.1488	3.8994	6.9258	5.9007	3.4058	6.5883	7.4392	3.4012	7.8716	7.0102	2.1559	7.5774	8.3460	2.1574	8.1715	8.1620	1.0853	6.9798	5.0418	4.2975	6.3506	7.8757	4.2971	8.5661	7.1269	2.4855	8.0793	9.3468	2.4881	9.0516	9.0516

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.548	C1	C3	C9	118.919
C1	C4	C7	122.548	C1	C4	C10	118.919
C1	C5	C8	122.548	C1	C5	C11	118.919
H2	C1	C3	106.133	H2	C1	C4	106.133
H2	C1	C5	106.133	C3	C1	C4	112.593
C3	C1	C5	112.593	C3	C6	C12	120.618
C3	C6	H21	119.642	C3	C9	C15	120.986
C3	C9	H24	119.273	C4	C1	C5	112.593
C4	C7	C13	120.618	C4	C7	H22	119.642
C4	C10	C16	120.986	C4	C10	H25	119.273
C5	C8	C14	120.618	C5	C8	H23	119.642
C5	C11	C17	120.986	C5	C11	H26	119.273
C6	C3	C9	118.514	C6	C12	C18	120.363
C6	C12	H27	119.570	C7	C4	C10	118.514
C7	C13	C19	120.363	C7	C13	H28	119.570
C8	C5	C11	118.514	C8	C14	C20	120.363
C8	C14	H29	119.570	C9	C15	C18	120.051
C9	C15	H30	119.812	C10	C16	C19	120.051
C10	C16	H31	119.812	C11	C17	C20	120.051
C11	C17	H32	119.812	C12	C5	H21	26.439
C12	C18	C15	119.467	C12	C18	H33	120.285
C13	C7	H22	119.736	C13	C19	C16	119.467
C13	C19	H34	120.285	C14	C8	H23	119.736
C14	C20	C17	119.467	C14	C20	H35	120.285
C15	C9	H24	119.741	C15	C18	H33	120.247
C16	C10	H25	119.741	C16	C19	H34	120.247
C17	C11	H26	119.741	C17	C20	H35	120.247
C18	C12	H27	120.067	C18	C15	H30	120.137
C19	C13	H28	120.067	C19	C16	H31	120.137
C20	C14	H29	120.067	C20	C17	H32	120.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)