CCCBDB calculation results Page

Energy calculated at AM1

	hartrees
Energy at 0K
Energy at 298.15K	0.118957
HF Energy	0.118957
Nuclear repulsion energy	679.571684

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 AM1

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3053	1.72
2	A	3191	3043	163.34
3	A	3187	3039	0.05
4	A	3183	3035	10.58
5	A	3173	3025	12.84
6	A	2971	2833	4.83
7	A	1783	1700	0.00
8	A	1764	1682	0.05
9	A	1627	1552	1.22
10	A	1570	1497	23.93
11	A	1393	1328	0.33
12	A	1374	1310	0.25
13	A	1320	1259	0.10
14	A	1238	1180	0.05
15	A	1197	1142	0.65
16	A	1185	1130	0.24
17	A	1176	1122	2.81
18	A	1088	1037	0.01
19	A	1006	960	0.01
20	A	990	944	0.03
21	A	958	913	0.68
22	A	895	854	0.56
23	A	891	850	0.08
24	A	802	764	30.11
25	A	733	699	8.11
26	A	660	629	0.81
27	A	638	608	2.59
28	A	467	445	1.53
29	A	374	357	0.02
30	A	320	305	0.00
31	A	198	189	0.12
32	A	99	94	0.13
33	A	42	40	0.00
34	E	3201	3052	55.96
34	E	3201	3052	55.96
35	E	3191	3043	25.88
35	E	3191	3043	25.88
36	E	3188	3039	20.11
36	E	3188	3039	20.11
37	E	3182	3034	6.81
37	E	3182	3034	6.81
38	E	3175	3027	34.08
38	E	3175	3027	34.08
39	E	1777	1695	1.41
39	E	1777	1695	1.41
40	E	1764	1682	0.08
40	E	1764	1682	0.08
41	E	1628	1552	10.57
41	E	1628	1552	10.57
42	E	1569	1496	6.50
42	E	1569	1496	6.50
43	E	1448	1380	14.59
43	E	1448	1380	14.59
44	E	1384	1320	0.01
44	E	1384	1320	0.01
45	E	1323	1261	0.54
45	E	1323	1261	0.54
46	E	1282	1222	0.56
46	E	1282	1222	0.56
47	E	1235	1178	1.19
47	E	1235	1178	1.19
48	E	1198	1143	0.33
48	E	1198	1143	0.33
49	E	1188	1133	2.52
49	E	1188	1133	2.52
50	E	1173	1118	0.33
50	E	1173	1118	0.33
51	E	1115	1064	0.14
51	E	1115	1064	0.14
52	E	1007	960	0.17
52	E	1007	960	0.17
53	E	989	943	0.01
53	E	989	943	0.01
54	E	981	935	0.87
54	E	981	935	0.87
55	E	948	904	4.91
55	E	948	904	4.91
56	E	890	849	0.05
56	E	890	849	0.05
57	E	812	775	61.46
57	E	812	775	61.46
58	E	695	663	56.66
58	E	695	663	56.66
59	E	657	627	0.34
59	E	657	627	0.34
60	E	618	589	0.29
60	E	618	589	0.29
61	E	497	474	4.42
61	E	497	474	4.42
62	E	374	357	0.03
62	E	374	357	0.03
63	E	306	292	0.26
63	E	306	292	0.26
64	E	236	225	0.22
64	E	236	225	0.22
65	E	65	62	0.12
65	E	65	62	0.12
66	E	36	35	0.02
66	E	36	35	0.02

Unscaled Zero Point Vibrational Energy (zpe) 65479.6 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 62434.8 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 AM1

A	B	C
0.01300	0.01300	0.00786

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

Geometric Data calculated at AM1

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
H2	0.000	0.000	1.909
C3	0.000	1.438	0.338
C4	1.245	-0.719	0.338
C5	-1.245	-0.719	0.338
C6	0.549	1.838	-0.886
C7	1.317	-1.394	-0.886
C8	-1.866	-0.444	-0.886
C9	-0.559	2.405	1.184
C10	2.362	-0.719	1.184
C11	-1.804	-1.686	1.184
C12	0.539	3.182	-1.257
C13	2.486	-2.058	-1.257
C14	-3.025	-1.124	-1.257
C15	-0.569	3.748	0.810
C16	3.530	-1.381	0.810
C17	-2.961	-2.366	0.810
C18	-0.019	4.139	-0.411
C19	3.594	-2.053	-0.411
C20	-3.575	-2.086	-0.411
H21	0.997	1.085	-1.553
H22	0.441	-1.406	-1.553
H23	-1.438	0.321	-1.553
H24	-0.995	2.104	2.148
H25	2.319	-0.190	2.148
H26	-1.325	-1.914	2.148
H27	0.976	3.485	-2.220
H28	2.530	-2.588	-2.220
H29	-3.506	-0.897	-2.220
H30	-1.011	4.499	1.480
H31	4.402	-1.374	1.480
H32	-3.391	-3.125	1.480
H33	-0.026	5.199	-0.705
H34	4.515	-2.577	-0.705
H35	-4.489	-2.622	-0.705

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		1.1349	1.5024	1.5024	1.5024	2.5362	2.5362	2.5362	2.5031	2.5031	2.5031	3.8129	3.8129	3.8129	3.7906	3.7906	3.7906	4.3053	4.3053	4.3053	2.7544	2.7544	2.7544	2.7028	2.7028	2.7028	4.6968	4.6968	4.6968	4.6650	4.6650	4.6650	5.4047	5.4047	5.4047
H2	1.1349		2.1294	2.1294	2.1294	3.3892	3.3892	3.3892	2.5735	2.5735	2.5735	4.5206	4.5206	4.5206	3.9466	3.9466	3.9466	4.7448	4.7448	4.7448	3.7625	3.7625	3.7625	2.3396	2.3396	2.3396	5.4902	5.4902	5.4902	4.6311	4.6311	4.6311	5.8185	5.8185	5.8185
C3	1.5024	2.1294		2.4904	2.4904	1.3993	3.3544	2.9188	1.4013	3.3087	3.7054	2.4240	4.5764	4.2728	2.4250	4.5420	4.8437	2.8032	5.0658	5.0754	2.1668	3.4436	2.6255	2.1703	3.3627	4.0327	3.4185	5.3991	4.9283	3.4200	5.3466	5.7983	3.9027	6.1310	6.1416
C4	1.5024	2.1294	2.4904		2.4904	2.9188	1.3993	3.3544	3.7054	1.4013	3.3087	4.2728	2.4240	4.5764	4.8437	2.4250	4.5420	5.0754	2.8032	5.0658	2.6255	2.1668	3.4436	4.0327	2.1703	3.3627	4.9283	3.4185	5.3991	5.7983	3.4200	5.3466	6.1416	3.9027	6.1310
C5	1.5024	2.1294	2.4904	2.4904		3.3544	2.9188	1.3993	3.3087	3.7054	1.4013	4.5764	4.2728	2.4240	4.5420	4.8437	2.4250	5.0658	5.0754	2.8032	3.4436	2.6255	2.1668	3.3627	4.0327	2.1703	5.3991	4.9283	3.4185	5.3466	5.7983	3.4200	6.1310	6.1416	3.9027
C6	2.5362	3.3892	1.3993	2.9188	3.3544		3.3221	3.3221	2.4146	3.7563	4.7156	1.3942	4.3666	4.6562	2.7872	4.7036	5.7329	2.4171	4.9635	5.7119	1.1016	3.3135	2.5875	3.4141	4.0563	5.1755	2.1624	5.0294	5.0697	3.8870	5.5462	6.7634	3.4142	5.9375	6.7305
C7	2.5362	3.3892	3.3544	1.3993	2.9188	3.3221		3.3221	4.7156	2.4146	3.7563	4.6562	1.3942	4.3666	5.7329	2.7872	4.7036	5.7119	2.4171	4.9635	2.5875	1.1016	3.3135	5.1755	3.4141	4.0563	5.0697	2.1624	5.0294	6.7634	3.8870	5.5462	6.7305	3.4142	5.9375
C8	2.5362	3.3892	2.9188	3.3544	1.3993	3.3221	3.3221		3.7563	4.7156	2.4146	4.3666	4.6562	1.3942	4.7036	5.7329	2.7872	4.9635	5.7119	2.4171	3.3135	2.5875	1.1016	4.0563	5.1755	3.4141	5.0294	5.0697	2.1624	5.5462	6.7634	3.8870	5.9375	6.7305	3.4142
C9	2.5031	2.5735	1.4013	3.7054	3.3087	2.4146	4.7156	3.7563		4.2769	4.2769	2.7869	5.9284	4.9493	1.3935	5.5851	5.3554	2.4168	6.2979	5.6405	3.4139	4.7976	3.5513	1.1004	3.9938	4.4909	3.8867	6.7865	5.5838	2.1624	6.2431	6.2203	3.4136	7.3573	6.6549
C10	2.5031	2.5735	3.3087	1.4013	3.7054	3.7563	2.4146	4.7156	4.2769		4.2769	4.9493	2.7869	5.9284	5.3554	1.3935	5.5851	5.6405	2.4168	6.2979	3.5513	3.4139	4.7976	4.4909	1.1004	3.9938	5.5838	3.8867	6.7865	6.2203	2.1624	6.2431	6.6549	3.4136	7.3573
C11	2.5031	2.5735	3.7054	3.3087	1.4013	4.7156	3.7563	2.4146	4.2769	4.2769		5.9284	4.9493	2.7869	5.5851	5.3554	1.3935	6.2979	5.6405	2.4168	4.7976	3.5513	3.4139	3.9938	4.4909	1.1004	6.7865	5.5838	3.8867	6.2431	6.2203	2.1624	7.3573	6.6549	3.4136
C12	3.8129	4.5206	2.4240	4.2728	4.5764	1.3942	4.6562	4.3666	2.7869	4.9493	5.9284		5.5893	5.5893	2.4122	5.8339	6.8777	1.3943	6.1192	6.7373	2.1661	4.5981	3.4904	3.8872	5.1122	6.4055	1.0999	6.1788	5.8249	3.4103	6.5700	7.9190	2.1663	7.0192	7.6987
C13	3.8129	4.5206	4.5764	2.4240	4.2728	4.3666	1.3942	4.6562	5.9284	2.7869	4.9493	5.5893		5.5893	6.8777	2.4122	5.8339	6.7373	1.3943	6.1192	3.4904	2.1661	4.5981	6.4055	3.8872	5.1122	5.8249	1.0999	6.1788	7.9190	3.4103	6.5700	7.6987	2.1663	7.0192
C14	3.8129	4.5206	4.2728	4.5764	2.4240	4.6562	4.3666	1.3942	4.9493	5.9284	2.7869	5.5893	5.5893		5.8339	6.8777	2.4122	6.1192	6.7373	1.3943	4.5981	3.4904	2.1661	5.1122	6.4055	3.8872	6.1788	5.8249	1.0999	6.5700	7.9190	3.4103	7.0192	7.6987	2.1663
C15	3.7906	3.9466	2.4250	4.8437	4.5420	2.7872	5.7329	4.7036	1.3935	5.3554	5.5851	2.4122	6.8777	5.8339		6.5653	6.5653	1.3947	7.2430	6.6753	3.8887	5.7586	4.2523	2.1622	5.0637	5.8661	3.4106	7.6758	6.2752	1.0999	7.1684	7.4595	2.1663	8.2543	7.6310
C16	3.7906	3.9466	4.5420	2.4250	4.8437	4.7036	2.7872	5.7329	5.5851	1.3935	5.3554	5.8339	2.4122	6.8777	6.5653		6.5653	6.6753	1.3947	7.2430	4.2523	3.8887	5.7586	5.8661	2.1622	5.0637	6.2752	3.4106	7.6758	7.4595	1.0999	7.1684	7.6310	2.1663	8.2543
C17	3.7906	3.9466	4.8437	4.5420	2.4250	5.7329	4.7036	2.7872	5.3554	5.5851	1.3935	6.8777	5.8339	2.4122	6.5653	6.5653		7.2430	6.6753	1.3947	5.7586	4.2523	3.8887	5.0637	5.8661	2.1622	7.6758	6.2752	3.4106	7.1684	7.4595	1.0999	8.2543	7.6310	2.1663
C18	4.3053	4.7448	2.8032	5.0754	5.0658	2.4171	5.7119	4.9635	2.4168	5.6405	6.2979	1.3943	6.7373	6.1192	1.3947	6.6753	7.2430		7.1689	7.1689	3.4150	5.6799	4.2303	3.4122	5.5466	6.6997	2.1655	7.4176	6.3867	2.1655	7.3156	8.2284	1.0995	8.1084	8.1100
C19	4.3053	4.7448	5.0658	2.8032	5.0754	4.9635	2.4171	5.7119	6.2979	2.4168	5.6405	6.1192	1.3943	6.7373	7.2430	1.3947	6.6753	7.1689		7.1689	4.2303	3.4150	5.6799	6.6997	3.4122	5.5466	6.3867	2.1655	7.4176	8.2284	2.1655	7.3156	8.1100	1.0995	8.1084
C20	4.3053	4.7448	5.0754	5.0658	2.8032	5.7119	4.9635	2.4171	5.6405	6.2979	2.4168	6.7373	6.1192	1.3943	6.6753	7.2430	1.3947	7.1689	7.1689		5.6799	4.2303	3.4150	5.5466	6.6997	3.4122	7.4176	6.3867	2.1655	7.3156	8.2284	2.1655	8.1084	8.1100	1.0995
H21	2.7544	3.7625	2.1668	2.6255	3.4436	1.1016	2.5875	3.3135	3.4139	3.5513	4.7976	2.1661	3.4904	4.5981	3.8887	4.2523	5.7586	3.4150	4.2303	5.6799		2.5523	2.5523	4.3250	4.1324	5.2993	2.4908	4.0357	4.9650	4.9886	5.1809	6.7954	4.3227	5.1485	6.6751
H22	2.7544	3.7625	3.4436	2.1668	2.6255	3.3135	1.1016	2.5875	4.7976	3.4139	3.5513	4.5981	2.1661	3.4904	5.7586	3.8887	4.2523	5.6799	3.4150	4.2303	2.5523		2.5523	5.2993	4.3250	4.1324	4.9650	2.4908	4.0357	6.7954	4.9886	5.1809	6.6751	4.3227	5.1485
H23	2.7544	3.7625	2.6255	3.4436	2.1668	2.5875	3.3135	1.1016	3.5513	4.7976	3.4139	3.4904	4.5981	2.1661	4.2523	5.7586	3.8887	4.2303	5.6799	3.4150	2.5523	2.5523		4.1324	5.2993	4.3250	4.0357	4.9650	2.4908	5.1809	6.7954	4.9886	5.1485	6.6751	4.3227
H24	2.7028	2.3396	2.1703	4.0327	3.3627	3.4141	5.1755	4.0563	1.1004	4.4909	3.9938	3.8872	6.4055	5.1122	2.1622	5.8661	5.0637	3.4122	6.6997	5.5466	4.3250	5.2993	4.1324		4.0310	4.0310	4.9871	7.3155	5.8645	2.4866	6.4549	5.7903	4.3190	7.7721	6.5331
H25	2.7028	2.3396	3.3627	2.1703	4.0327	4.0563	3.4141	5.1755	3.9938	1.1004	4.4909	5.1122	3.8872	6.4055	5.0637	2.1622	5.8661	5.5466	3.4122	6.6997	4.1324	4.3250	5.2993	4.0310		4.0310	5.8645	4.9871	7.3155	5.7903	2.4866	6.4549	6.5331	4.3190	7.7721
H26	2.7028	2.3396	4.0327	3.3627	2.1703	5.1755	4.0563	3.4141	4.4909	3.9938	1.1004	6.4055	5.1122	3.8872	5.8661	5.0637	2.1622	6.6997	5.5466	3.4122	5.2993	4.1324	4.3250	4.0310	4.0310		7.3155	5.8645	4.9871	6.4549	5.7903	2.4866	7.7721	6.5331	4.3190
H27	4.6968	5.4902	3.4185	4.9283	5.3991	2.1624	5.0697	5.0294	3.8867	5.5838	6.7865	1.0999	5.8249	6.1788	3.4106	6.2752	7.6758	2.1655	6.3867	7.4176	2.4908	4.9650	4.0357	4.9871	5.8645	7.3155		6.2686	6.2686	4.3202	7.0024	8.7436	2.4972	7.1807	8.3342
H28	4.6968	5.4902	5.3991	3.4185	4.9283	5.0294	2.1624	5.0697	6.7865	3.8867	5.5838	6.1788	1.0999	5.8249	7.6758	3.4106	6.2752	7.4176	2.1655	6.3867	4.0357	2.4908	4.9650	7.3155	4.9871	5.8645	6.2686		6.2686	8.7436	4.3202	7.0024	8.3342	2.4972	7.1807
H29	4.6968	5.4902	4.9283	5.3991	3.4185	5.0697	5.0294	2.1624	5.5838	6.7865	3.8867	5.8249	6.1788	1.0999	6.2752	7.6758	3.4106	6.3867	7.4176	2.1655	4.9650	4.0357	2.4908	5.8645	7.3155	4.9871	6.2686	6.2686		7.0024	8.7436	4.3202	7.1807	8.3342	2.4972
H30	4.6650	4.6311	3.4200	5.7983	5.3466	3.8870	6.7634	5.5462	2.1624	6.2203	6.2431	3.4103	7.9190	6.5700	1.0999	7.4595	7.1684	2.1655	8.2284	7.3156	4.9886	6.7954	5.1809	2.4866	5.7903	6.4549	4.3202	8.7436	7.0024		7.9868	7.9868	2.4964	9.2398	8.2206
H31	4.6650	4.6311	5.3466	3.4200	5.7983	5.5462	3.8870	6.7634	6.2431	2.1624	6.2203	6.5700	3.4103	7.9190	7.1684	1.0999	7.4595	7.3156	2.1655	8.2284	5.1809	4.9886	6.7954	6.4549	2.4866	5.7903	7.0024	4.3202	8.7436	7.9868		7.9868	8.2206	2.4964	9.2398
H32	4.6650	4.6311	5.7983	5.3466	3.4200	6.7634	5.5462	3.8870	6.2203	6.2431	2.1624	7.9190	6.5700	3.4103	7.4595	7.1684	1.0999	8.2284	7.3156	2.1655	6.7954	5.1809	4.9886	5.7903	6.4549	2.4866	8.7436	7.0024	4.3202	7.9868	7.9868		9.2398	8.2206	2.4964
H33	5.4047	5.8185	3.9027	6.1416	6.1310	3.4142	6.7305	5.9375	3.4136	6.6549	7.3573	2.1663	7.6987	7.0192	2.1663	7.6310	8.2543	1.0995	8.1100	8.1084	4.3227	6.6751	5.1485	4.3190	6.5331	7.7721	2.4972	8.3342	7.1807	2.4964	8.2206	9.2398		9.0042	9.0042
H34	5.4047	5.8185	6.1310	3.9027	6.1416	5.9375	3.4142	6.7305	7.3573	3.4136	6.6549	7.0192	2.1663	7.6987	8.2543	2.1663	7.6310	8.1084	1.0995	8.1100	5.1485	4.3227	6.6751	7.7721	4.3190	6.5331	7.1807	2.4972	8.3342	9.2398	2.4964	8.2206	9.0042		9.0042
H35	5.4047	5.8185	6.1416	6.1310	3.9027	6.7305	5.9375	3.4142	6.6549	7.3573	3.4136	7.6987	7.0192	2.1663	7.6310	8.2543	2.1663	8.1100	8.1084	1.0995	6.6751	5.1485	4.3227	6.5331	7.7721	4.3190	8.3342	7.1807	2.4972	8.2206	9.2398	2.4964	9.0042	9.0042

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.817	C1	C3	C9	119.054
C1	C4	C7	121.817	C1	C4	C10	119.054
C1	C5	C8	121.817	C1	C5	C11	119.054
H2	C1	C3	106.860	H2	C1	C4	106.860
H2	C1	C5	106.860	C3	C1	C4	111.951
C3	C1	C5	111.951	C3	C6	C12	120.396
C3	C6	H21	119.618	C3	C9	C15	120.378
C3	C9	H24	119.864	C4	C1	C5	111.951
C4	C7	C13	120.396	C4	C7	H22	119.618
C4	C10	C16	120.378	C4	C10	H25	119.864
C5	C8	C14	120.396	C5	C8	H23	119.618
C5	C11	C17	120.378	C5	C11	H26	119.864
C6	C3	C9	119.128	C6	C12	C18	120.183
C6	C12	H27	119.770	C7	C4	C10	119.128
C7	C13	C19	120.183	C7	C13	H28	119.770
C8	C5	C11	119.128	C8	C14	C20	120.183
C8	C14	H29	119.770	C9	C15	C18	120.172
C9	C15	H30	119.820	C10	C16	C19	120.172
C10	C16	H31	119.820	C11	C17	C20	120.172
C11	C17	H32	119.820	C12	C5	H21	26.895
C12	C18	C15	119.744	C12	C18	H33	120.148
C13	C7	H22	119.984	C13	C19	C16	119.744
C13	C19	H34	120.148	C14	C8	H23	119.984
C14	C20	C17	119.744	C14	C20	H35	120.148
C15	C9	H24	119.758	C15	C18	H33	120.108
C16	C10	H25	119.758	C16	C19	H34	120.108
C17	C11	H26	119.758	C17	C20	H35	120.108
C18	C12	H27	120.047	C18	C15	H30	120.009
C19	C13	H28	120.047	C19	C16	H31	120.008
C20	C14	H29	120.047	C20	C17	H32	120.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: AM1

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: AM1

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)