CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-729.283176
Energy at 298.15K
HF Energy	-729.283176
Nuclear repulsion energy	1272.196034

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3119	9.31
2	A	3130	3110	3.66
3	A	3117	3097	49.49
4	A	3107	3086	0.00
5	A	3099	3079	3.55
6	A	2964	2945	8.53
7	A	1572	1561	0.09
8	A	1551	1541	4.33
9	A	1500	1490	1.63
10	A	1458	1449	11.11
11	A	1352	1343	4.23
12	A	1275	1267	0.05
13	A	1208	1200	0.41
14	A	1200	1192	0.06
15	A	1152	1145	0.00
16	A	1085	1078	8.28
17	A	1032	1026	0.07
18	A	1002	995	0.08
19	A	987	981	0.05
20	A	963	957	0.01
21	A	915	909	0.91
22	A	843	837	0.01
23	A	809	804	2.40
24	A	737	732	12.10
25	A	712	707	35.73
26	A	667	662	6.18
27	A	637	633	0.67
28	A	468	465	2.59
29	A	414	412	0.03
30	A	263	261	0.09
31	A	208	207	0.54
32	A	83	83	0.23
33	A	46	46	0.00
34	E	3139	3119	8.98
34	E	3139	3119	8.99
35	E	3130	3109	37.53
35	E	3130	3109	37.52
36	E	3117	3096	11.74
36	E	3117	3096	11.74
37	E	3106	3086	1.19
37	E	3106	3086	1.20
38	E	3099	3078	4.48
38	E	3099	3078	4.48
39	E	1566	1556	9.83
39	E	1566	1556	9.83
40	E	1555	1545	0.79
40	E	1555	1545	0.79
41	E	1500	1490	26.58
41	E	1500	1490	26.57
42	E	1464	1454	3.73
42	E	1464	1454	3.73
43	E	1370	1361	0.14
43	E	1370	1361	0.14
44	E	1305	1296	1.50
44	E	1305	1296	1.50
45	E	1240	1231	1.67
45	E	1240	1231	1.67
46	E	1207	1199	2.19
46	E	1207	1199	2.19
47	E	1201	1193	0.20
47	E	1201	1193	0.20
48	E	1164	1157	0.01
48	E	1164	1157	0.01
49	E	1080	1073	0.38
49	E	1080	1073	0.38
50	E	1032	1025	9.59
50	E	1032	1025	9.59
51	E	1007	1000	0.04
51	E	1007	1000	0.04
52	E	986	979	0.09
52	E	986	979	0.09
53	E	961	954	0.05
53	E	961	954	0.05
54	E	914	908	1.95
54	E	914	908	1.95
55	E	846	840	0.75
55	E	846	840	0.75
56	E	839	833	0.03
56	E	839	833	0.03
57	E	758	753	12.72
57	E	758	753	12.72
58	E	710	705	47.99
58	E	710	705	47.99
59	E	641	637	2.96
59	E	641	637	2.96
60	E	619	615	16.54
60	E	619	615	16.54
61	E	496	493	4.64
61	E	496	493	4.64
62	E	410	408	0.22
62	E	410	408	0.22
63	E	291	289	0.63
63	E	291	289	0.63
64	E	227	225	0.79
64	E	227	225	0.79
65	E	59	59	0.13
65	E	59	59	0.13
66	E	30	30	0.06
66	E	30	30	0.06

Unscaled Zero Point Vibrational Energy (zpe) 62409.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 62004.0 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 BLYP/3-21G*

A	B	C
0.01274	0.01274	0.00747

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
H2	0.000	0.000	1.904
C3	0.000	1.482	0.351
C4	1.284	-0.741	0.351
C5	-1.284	-0.741	0.351
C6	0.694	1.926	-0.795
C7	1.321	-1.564	-0.795
C8	-2.015	-0.362	-0.795
C9	-0.740	2.423	1.104
C10	2.468	-0.570	1.104
C11	-1.728	-1.852	1.104
C12	0.642	3.279	-1.183
C13	2.518	-2.196	-1.183
C14	-3.161	-1.083	-1.183
C15	-0.787	3.774	0.721
C16	3.662	-1.205	0.721
C17	-2.875	-2.569	0.721
C18	-0.096	4.207	-0.427
C19	3.691	-2.020	-0.427
C20	-3.595	-2.187	-0.427
H21	1.284	1.212	-1.370
H22	0.408	-1.718	-1.370
H23	-1.692	0.506	-1.370
H24	-1.284	2.090	1.991
H25	2.452	0.067	1.991
H26	-1.168	-2.157	1.991
H27	1.186	3.607	-2.071
H28	2.531	-2.830	-2.071
H29	-3.716	-0.777	-2.071
H30	-1.359	4.488	1.317
H31	4.566	-1.067	1.317
H32	-3.207	-3.421	1.317
H33	-0.129	5.256	-0.724
H34	4.616	-2.516	-0.724
H35	-4.487	-2.740	-0.724

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		1.1057	1.5480	1.5480	1.5480	2.5937	2.5937	2.5937	2.5517	2.5517	2.5517	3.8842	3.8842	3.8842	3.8560	3.8560	3.8560	4.3824	4.3824	4.3824	2.7957	2.7957	2.7957	2.7272	2.7272	2.7272	4.7587	4.7587	4.7587	4.7177	4.7177	4.7177	5.4736	5.4736	5.4736
H2	1.1057		2.1464	2.1464	2.1464	3.3871	3.3871	3.3871	2.6566	2.6566	2.6566	4.5486	4.5486	4.5486	4.0324	4.0324	4.0324	4.8100	4.8100	4.8100	3.7191	3.7191	3.7191	2.4540	2.4540	2.4540	5.4965	5.4965	5.4965	4.7254	4.7254	4.7254	5.8778	5.8778	5.8778
C3	1.5480	2.1464		2.5670	2.5670	1.4112	3.5120	2.9619	1.4139	3.2972	3.8303	2.4482	4.7139	4.3501	2.4515	4.5572	4.9811	2.8351	5.1474	5.1950	2.1638	3.6561	2.6029	2.1693	3.2713	4.1584	3.4330	5.5557	4.9778	3.4373	5.3178	5.9377	3.9263	6.2012	6.2544
C4	1.5480	2.1464	2.5670		2.5670	2.9619	1.4112	3.5120	3.8303	1.4139	3.2972	4.3501	2.4482	4.7139	4.9811	2.4515	4.5572	5.1950	2.8351	5.1474	2.6029	2.1638	3.6561	4.1584	2.1693	3.2713	4.9778	3.4330	5.5557	5.9377	3.4373	5.3178	6.2544	3.9263	6.2012
C5	1.5480	2.1464	2.5670	2.5670		3.5120	2.9619	1.4112	3.2972	3.8303	1.4139	4.7139	4.3501	2.4482	4.5572	4.9811	2.4515	5.1474	5.1950	2.8351	3.6561	2.6029	2.1638	3.2713	4.1584	2.1693	5.5557	4.9778	3.4330	5.3178	5.9377	3.4373	6.2012	6.2544	3.9263
C6	2.5937	3.3871	1.4112	2.9619	3.5120		3.5452	3.5452	2.4306	3.6034	4.8728	1.4085	4.5239	4.9051	2.8124	4.5730	5.9358	2.4418	4.9690	5.9531	1.0900	3.6997	2.8347	3.4202	3.7823	5.2812	2.1670	5.2556	5.3271	3.9038	5.3305	6.9471	3.4312	5.9267	6.9725
C7	2.5937	3.3871	3.5120	1.4112	2.9619	3.5452		3.5452	4.8728	2.4306	3.6034	4.9051	1.4085	4.5239	5.9358	2.8124	4.5730	5.9531	2.4418	4.9690	2.8347	1.0900	3.6997	5.2812	3.4202	3.7823	5.3271	2.1670	5.2556	6.9471	3.9038	5.3305	6.9725	3.4312	5.9267
C8	2.5937	3.3871	2.9619	3.5120	1.4112	3.5452	3.5452		3.6034	4.8728	2.4306	4.5239	4.9051	1.4085	4.5730	5.9358	2.8124	4.9690	5.9531	2.4418	3.6997	2.8347	1.0900	3.7823	5.2812	3.4202	5.2556	5.3271	2.1670	5.3305	6.9471	3.9038	5.9267	6.9725	3.4312
C9	2.5517	2.6566	1.4139	3.8303	3.2972	2.4306	4.8728	3.6034		4.3878	4.3878	2.8057	6.0972	4.8351	1.4050	5.7172	5.4423	2.4371	6.4590	5.6337	3.4176	4.9578	3.2706	1.0925	4.0650	4.6841	3.8973	6.9549	5.4010	2.1663	6.3544	6.3465	3.4267	7.5119	6.6359
C10	2.5517	2.6566	3.2972	1.4139	3.8303	3.6034	2.4306	4.8728	4.3878		4.3878	4.8351	2.8057	6.0972	5.4423	1.4050	5.7172	5.6337	2.4371	6.4590	3.2706	3.4176	4.9578	4.6841	1.0925	4.0650	5.4010	3.8973	6.9549	6.3465	2.1663	6.3544	6.6359	3.4267	7.5119
C11	2.5517	2.6566	3.8303	3.2972	1.4139	4.8728	3.6034	2.4306	4.3878	4.3878		6.0972	4.8351	2.8057	5.7172	5.4423	1.4050	6.4590	5.6337	2.4371	4.9578	3.2706	3.4176	4.0650	4.6841	1.0925	6.9549	5.4010	3.8973	6.3544	6.3465	2.1663	7.5119	6.6359	3.4267
C12	3.8842	4.5486	2.4482	4.3501	4.7139	1.4085	4.9051	4.5239	2.8057	4.8351	6.0972		5.7871	5.7871	2.4322	5.7315	7.0846	1.4064	6.1601	6.9568	2.1722	5.0058	3.6292	3.8982	4.8642	6.5492	1.0916	6.4556	6.0193	3.4232	6.3665	8.1212	2.1714	7.0419	7.9214
C13	3.8842	4.5486	4.7139	2.4482	4.3501	4.5239	1.4085	4.9051	6.0972	2.8057	4.8351	5.7871		5.7871	7.0846	2.4322	5.7315	6.9568	1.4063	6.1601	3.6292	2.1722	5.0058	6.5492	3.8982	4.8642	6.0193	1.0916	6.4556	8.1212	3.4232	6.3665	7.9214	2.1714	7.0419
C14	3.8842	4.5486	4.3501	4.7139	2.4482	4.9051	4.5239	1.4085	4.8351	6.0972	2.8057	5.7871	5.7871		5.7315	7.0846	2.4322	6.1601	6.9568	1.4064	5.0058	3.6292	2.1722	4.8642	6.5492	3.8982	6.4556	6.0193	1.0916	6.3665	8.1212	3.4232	7.0419	7.9214	2.1714
C15	3.8560	4.0324	2.4515	4.9811	4.5572	2.8124	5.9358	4.5730	1.4050	5.4423	5.7172	2.4322	7.0846	5.7315		6.6774	6.6774	1.4084	7.4127	6.6879	3.9022	5.9968	3.9837	2.1666	5.0837	6.0768	3.4233	7.9008	6.0895	1.0915	7.2421	7.6140	2.1727	8.4178	7.6294
C16	3.8560	4.0324	4.5572	2.4515	4.9811	4.5730	2.8124	5.9358	5.7172	1.4050	5.4423	5.7315	2.4322	7.0846	6.6774		6.6774	6.6879	1.4084	7.4127	3.9837	3.9022	5.9968	6.0768	2.1666	5.0837	6.0895	3.4233	7.9008	7.6140	1.0915	7.2421	7.6294	2.1727	8.4178
C17	3.8560	4.0324	4.9811	4.5572	2.4515	5.9358	4.5730	2.8124	5.4423	5.7172	1.4050	7.0846	5.7315	2.4322	6.6774	6.6774		7.4127	6.6879	1.4084	5.9968	3.9837	3.9022	5.0837	6.0768	2.1666	7.9008	6.0895	3.4233	7.2421	7.6140	1.0915	8.4178	7.6294	2.1727
C18	4.3824	4.8100	2.8351	5.1950	5.1474	2.4418	5.9531	4.9690	2.4371	5.6337	6.4590	1.4064	6.9568	6.1601	1.4084	6.6879	7.4127		7.2882	7.2882	3.4296	6.0203	4.1390	3.4259	5.4288	6.8909	2.1694	7.6891	6.3752	2.1717	7.2518	8.4202	1.0912	8.2156	8.2236
C19	4.3824	4.8100	5.1474	2.8351	5.1950	4.9690	2.4418	5.9531	6.4590	2.4371	5.6337	6.1601	1.4063	6.9568	7.4127	1.4084	6.6879	7.2882		7.2882	4.1390	3.4296	6.0203	6.8909	3.4259	5.4288	6.3752	2.1694	7.6891	8.4202	2.1717	7.2518	8.2236	1.0912	8.2156
C20	4.3824	4.8100	5.1950	5.1474	2.8351	5.9531	4.9690	2.4418	5.6337	6.4590	2.4371	6.9568	6.1601	1.4064	6.6879	7.4127	1.4084	7.2882	7.2882		6.0203	4.1390	3.4296	5.4288	6.8909	3.4259	7.6891	6.3752	2.1694	7.2518	8.4202	2.1717	8.2156	8.2236	1.0912
H21	2.7957	3.7191	2.1638	2.6029	3.6561	1.0900	2.8347	3.6997	3.4176	3.2706	4.9578	2.1722	3.6292	5.0058	3.9022	3.9837	5.9968	3.4296	4.1390	6.0203		3.0582	3.0582	4.3193	3.7372	5.3527	2.4972	4.2878	5.4267	4.9936	4.8152	6.9894	4.3322	5.0421	7.0244
H22	2.7957	3.7191	3.6561	2.1638	2.6029	3.6997	1.0900	2.8347	4.9578	3.4176	3.2706	5.0058	2.1722	3.6292	5.9968	3.9022	3.9837	6.0203	3.4296	4.1390	3.0582		3.0582	5.3527	4.3193	3.7372	5.4267	2.4972	4.2878	6.9894	4.9936	4.8152	7.0244	4.3322	5.0421
H23	2.7957	3.7191	2.6029	3.6561	2.1638	2.8347	3.6997	1.0900	3.2706	4.9578	3.4176	3.6292	5.0058	2.1722	3.9837	5.9968	3.9022	4.1390	6.0203	3.4296	3.0582	3.0582		3.7372	5.3527	4.3193	4.2878	5.4267	2.4972	4.8152	6.9894	4.9936	5.0421	7.0244	4.3322
H24	2.7272	2.4540	2.1693	4.1584	3.2713	3.4202	5.2812	3.7823	1.0925	4.6841	4.0650	3.8982	6.5492	4.8642	2.1666	6.0768	5.0837	3.4259	6.8909	5.4288	4.3193	5.3527	3.7372		4.2478	4.2478	4.9897	7.4332	5.5344	2.4919	6.6811	5.8751	4.3280	7.9623	6.3998
H25	2.7272	2.4540	3.2713	2.1693	4.1584	3.7823	3.4202	5.2812	4.0650	1.0925	4.6841	4.8642	3.8982	6.5492	5.0837	2.1666	6.0768	5.4288	3.4259	6.8909	3.7372	4.3193	5.3527	4.2478		4.2478	5.5344	4.9897	7.4332	5.8751	2.4919	6.6811	6.3998	4.3280	7.9623
H26	2.7272	2.4540	4.1584	3.2713	2.1693	5.2812	3.7823	3.4202	4.6841	4.0650	1.0925	6.5492	4.8642	3.8982	6.0768	5.0837	2.1666	6.8909	5.4288	3.4259	5.3527	3.7372	4.3193	4.2478	4.2478		7.4332	5.5344	4.9897	6.6811	5.8751	2.4919	7.9623	6.3998	4.3280
H27	4.7587	5.4965	3.4330	4.9778	5.5557	2.1670	5.3271	5.2556	3.8973	5.4010	6.9549	1.0916	6.0193	6.4556	3.4233	6.0895	7.9008	2.1694	6.3752	7.6891	2.4972	5.4267	4.2878	4.9897	5.5344	7.4332		6.5759	6.5759	4.3282	6.6896	8.9534	2.5025	7.1467	8.6184
H28	4.7587	5.4965	5.5557	3.4330	4.9778	5.2556	2.1670	5.3271	6.9549	3.8973	5.4010	6.4556	1.0916	6.0193	7.9008	3.4233	6.0895	7.6891	2.1694	6.3752	4.2878	2.4972	5.4267	7.4332	4.9897	5.5344	6.5759		6.5759	8.9534	4.3282	6.6896	8.6184	2.5025	7.1467
H29	4.7587	5.4965	4.9778	5.5557	3.4330	5.3271	5.2556	2.1670	5.4010	6.9549	3.8973	6.0193	6.4556	1.0916	6.0895	7.9008	3.4233	6.3752	7.6891	2.1694	5.4267	4.2878	2.4972	5.5344	7.4332	4.9897	6.5759	6.5759		6.6896	8.9534	4.3282	7.1467	8.6184	2.5025
H30	4.7177	4.7254	3.4373	5.9377	5.3178	3.9038	6.9471	5.3305	2.1663	6.3465	6.3544	3.4232	8.1212	6.3665	1.0915	7.6140	7.2421	2.1717	8.4202	7.2518	4.9936	6.9894	4.8152	2.4919	5.8751	6.6811	4.3282	8.9534	6.6896		8.1215	8.1215	2.5044	9.4303	8.1359
H31	4.7177	4.7254	5.3178	3.4373	5.9377	5.3305	3.9038	6.9471	6.3544	2.1663	6.3465	6.3665	3.4232	8.1212	7.2421	1.0915	7.6140	7.2518	2.1717	8.4202	4.8152	4.9936	6.9894	6.6811	2.4919	5.8751	6.6896	4.3282	8.9534	8.1215		8.1215	8.1359	2.5044	9.4303
H32	4.7177	4.7254	5.9377	5.3178	3.4373	6.9471	5.3305	3.9038	6.3465	6.3544	2.1663	8.1212	6.3665	3.4232	7.6140	7.2421	1.0915	8.4202	7.2518	2.1717	6.9894	4.8152	4.9936	5.8751	6.6811	2.4919	8.9534	6.6896	4.3282	8.1215	8.1215		9.4303	8.1359	2.5044
H33	5.4736	5.8778	3.9263	6.2544	6.2012	3.4312	6.9725	5.9267	3.4267	6.6359	7.5119	2.1714	7.9214	7.0419	2.1727	7.6294	8.4178	1.0912	8.2236	8.2156	4.3322	7.0244	5.0421	4.3280	6.3998	7.9623	2.5025	8.6184	7.1467	2.5044	8.1359	9.4303		9.1066	9.1066
H34	5.4736	5.8778	6.2012	3.9263	6.2544	5.9267	3.4312	6.9725	7.5119	3.4267	6.6359	7.0419	2.1714	7.9214	8.4178	2.1727	7.6294	8.2156	1.0912	8.2236	5.0421	4.3322	7.0244	7.9623	4.3280	6.3998	7.1467	2.5025	8.6184	9.4303	2.5044	8.1359	9.1066		9.1066
H35	5.4736	5.8778	6.2544	6.2012	3.9263	6.9725	5.9267	3.4312	6.6359	7.5119	3.4267	7.9214	7.0419	2.1714	7.6294	8.4178	2.1727	8.2236	8.2156	1.0912	7.0244	5.0421	4.3322	6.3998	7.9623	4.3280	8.6184	7.1467	2.5025	8.1359	9.4303	2.5044	9.1066	9.1066

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.376	C1	C3	C9	118.900
C1	C4	C7	122.376	C1	C4	C10	118.900
C1	C5	C8	122.376	C1	C5	C11	118.900
H2	C1	C3	106.782	H2	C1	C4	106.782
H2	C1	C5	106.782	C3	C1	C4	112.022
C3	C1	C5	112.022	C3	C6	C12	120.509
C3	C6	H21	119.243	C3	C9	C15	120.841
C3	C9	H24	119.331	C4	C1	C5	112.022
C4	C7	C13	120.509	C4	C7	H22	119.243
C4	C10	C16	120.841	C4	C10	H25	119.331
C5	C8	C14	120.509	C5	C8	H23	119.243
C5	C11	C17	120.841	C5	C11	H26	119.331
C6	C3	C9	118.715	C6	C12	C18	120.329
C6	C12	H27	119.629	C7	C4	C10	118.715
C7	C13	C19	120.329	C7	C13	H28	119.629
C8	C5	C11	118.715	C8	C14	C20	120.329
C8	C14	H29	119.629	C9	C15	C18	120.049
C9	C15	H30	119.867	C10	C16	C19	120.049
C10	C16	H31	119.867	C11	C17	C20	120.049
C11	C17	H32	119.867	C12	C5	H21	26.418
C12	C18	C15	119.556	C12	C18	H33	120.249
C13	C7	H22	120.241	C13	C19	C16	119.556
C13	C19	H34	120.249	C14	C8	H23	120.241
C14	C20	C17	119.556	C14	C20	H35	120.249
C15	C9	H24	119.828	C15	C18	H33	120.195
C16	C10	H25	119.828	C16	C19	H34	120.195
C17	C11	H26	119.828	C17	C20	H35	120.195
C18	C12	H27	120.040	C18	C15	H30	120.084
C19	C13	H28	120.040	C19	C16	H31	120.084
C20	C14	H29	120.040	C20	C17	H32	120.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	H	0.196
3	C	0.083
4	C	0.083
5	C	0.083
6	C	-0.187
7	C	-0.187
8	C	-0.187
9	C	-0.161
10	C	-0.161
11	C	-0.161
12	C	-0.163
13	C	-0.163
14	C	-0.163
15	C	-0.163
16	C	-0.163
17	C	-0.163
18	C	-0.164
19	C	-0.164
20	C	-0.164
21	H	0.183
22	H	0.183
23	H	0.183
24	H	0.162
25	H	0.162
26	H	0.162
27	H	0.163
28	H	0.163
29	H	0.163
30	H	0.162
31	H	0.162
32	H	0.162
33	H	0.162
34	H	0.162
35	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-106.386	0.000	0.000
y	0.000	-106.386	0.000
z	0.000	0.000	-105.044

Traceless
	x	y	z
x	-0.671	0.000	0.000
y	0.000	-0.671	0.000
z	0.000	0.000	1.342

Polar
3z²-r²	2.684
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	28.677	-0.000	0.000
y	-0.000	28.677	0.000
z	0.000	0.000	22.022

<r²> (average value of r²) Å²

<r²>	1421.291
(<r²>)^1/2	37.700

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)