CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-733.712545
Energy at 298.15K
HF Energy	-733.712545
Nuclear repulsion energy	1278.086186

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3092	8.52
2	A	3200	3085	10.90
3	A	3189	3075	41.46
4	A	3179	3065	0.00
5	A	3170	3056	6.24
6	A	3030	2922	9.51
7	A	1654	1595	0.00
8	A	1628	1569	2.65
9	A	1531	1476	0.73
10	A	1481	1428	8.69
11	A	1361	1312	1.34
12	A	1333	1285	0.80
13	A	1208	1165	0.51
14	A	1184	1141	0.01
15	A	1183	1140	0.05
16	A	1109	1069	13.55
17	A	1052	1014	0.13
18	A	1015	979	0.07
19	A	1002	966	0.02
20	A	986	951	0.01
21	A	937	903	0.78
22	A	862	831	0.00
23	A	831	801	2.66
24	A	744	718	30.62
25	A	714	688	27.84
26	A	673	649	3.39
27	A	631	609	0.71
28	A	479	461	3.26
29	A	419	404	0.01
30	A	269	259	0.09
31	A	212	204	0.41
32	A	89	86	0.20
33	A	41	40	0.00
34	E	3206	3091	16.90
34	E	3206	3091	16.89
35	E	3199	3085	29.98
35	E	3199	3085	29.96
36	E	3189	3075	9.29
36	E	3189	3075	9.28
37	E	3179	3065	0.13
37	E	3179	3065	0.13
38	E	3170	3056	5.98
38	E	3170	3056	5.98
39	E	1648	1589	14.42
39	E	1648	1589	14.43
40	E	1631	1573	0.56
40	E	1631	1573	0.56
41	E	1530	1475	19.72
41	E	1530	1475	19.73
42	E	1487	1434	3.39
42	E	1487	1434	3.38
43	E	1370	1321	0.41
43	E	1370	1321	0.41
44	E	1360	1311	1.68
44	E	1360	1311	1.68
45	E	1280	1234	2.70
45	E	1280	1234	2.71
46	E	1209	1166	1.21
46	E	1209	1166	1.21
47	E	1205	1162	0.39
47	E	1205	1162	0.39
48	E	1184	1141	0.03
48	E	1184	1141	0.03
49	E	1104	1064	0.56
49	E	1104	1064	0.56
50	E	1054	1016	9.70
50	E	1054	1016	9.70
51	E	1015	979	1.17
51	E	1015	979	1.17
52	E	1001	965	0.02
52	E	1001	965	0.02
53	E	985	949	0.07
53	E	985	949	0.07
54	E	936	903	1.49
54	E	936	903	1.49
55	E	875	844	1.06
55	E	875	844	1.06
56	E	858	828	0.05
56	E	858	828	0.05
57	E	768	741	26.42
57	E	768	741	26.42
58	E	713	688	47.36
58	E	713	688	47.35
59	E	635	612	2.83
59	E	635	612	2.83
60	E	617	595	15.55
60	E	617	595	15.55
61	E	504	486	4.50
61	E	504	486	4.51
62	E	415	400	0.22
62	E	415	400	0.21
63	E	298	287	0.54
63	E	298	287	0.54
64	E	234	226	0.67
64	E	234	226	0.67
65	E	63	61	0.13
65	E	63	61	0.13
66	E	28	27	0.04
66	E	28	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63748.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 61465.9 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 B3LYP/6-31+G**

A	B	C
0.01280	0.01280	0.00751

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.735
H2	0.000	0.000	1.832
C3	0.000	1.476	0.320
C4	1.278	-0.738	0.320
C5	-1.278	-0.738	0.320
C6	0.668	1.944	-0.818
C7	1.350	-1.551	-0.818
C8	-2.018	-0.394	-0.818
C9	-0.715	2.399	1.100
C10	2.435	-0.580	1.100
C11	-1.720	-1.819	1.100
C12	0.615	3.296	-1.174
C13	2.547	-2.181	-1.174
C14	-3.162	-1.116	-1.174
C15	-0.768	3.749	0.750
C16	3.631	-1.209	0.750
C17	-2.862	-2.540	0.750
C18	-0.103	4.204	-0.392
C19	3.692	-2.013	-0.392
C20	-3.589	-2.191	-0.392
H21	1.243	1.254	-1.428
H22	0.465	-1.703	-1.428
H23	-1.707	0.449	-1.428
H24	-1.239	2.053	1.988
H25	2.397	0.047	1.988
H26	-1.158	-2.100	1.988
H27	1.141	3.639	-2.060
H28	2.580	-2.808	-2.060
H29	-3.722	-0.831	-2.060
H30	-1.326	4.445	1.371
H31	4.512	-1.074	1.371
H32	-3.187	-3.371	1.371
H33	-0.140	5.254	-0.666
H34	4.620	-2.506	-0.666
H35	-4.480	-2.748	-0.666

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		1.0975	1.5328	1.5328	1.5328	2.5767	2.5767	2.5767	2.5295	2.5295	2.5295	3.8584	3.8584	3.8584	3.8268	3.8268	3.8268	4.3534	4.3534	4.3534	2.7921	2.7921	2.7921	2.7054	2.7054	2.7054	4.7282	4.7282	4.7282	4.6819	4.6819	4.6819	5.4396	5.4396	5.4396
H2	1.0975		2.1128	2.1128	2.1128	3.3547	3.3547	3.3547	2.6082	2.6082	2.6082	4.5035	4.5035	4.5035	3.9768	3.9768	3.9768	4.7572	4.7572	4.7572	3.7079	3.7079	3.7079	2.4029	2.4029	2.4029	5.4494	5.4494	5.4494	4.6614	4.6614	4.6614	5.8196	5.8196	5.8196
C3	1.5328	2.1128		2.5559	2.5559	1.4010	3.5039	2.9770	1.4038	3.2805	3.7970	2.4342	4.6999	4.3528	2.4378	4.5359	4.9500	2.8215	5.1290	5.1801	2.1566	3.6576	2.6506	2.1561	3.2510	4.1114	3.4131	5.5384	4.9839	3.4174	5.2885	5.8945	3.9077	6.1784	6.2359
C4	1.5328	2.1128	2.5559		2.5559	2.9770	1.4010	3.5039	3.7970	1.4038	3.2805	4.3528	2.4342	4.6999	4.9500	2.4378	4.5359	5.1801	2.8215	5.1290	2.6506	2.1566	3.6576	4.1114	2.1561	3.2510	4.9839	3.4131	5.5384	5.8945	3.4174	5.2885	6.2359	3.9077	6.1784
C5	1.5328	2.1128	2.5559	2.5559		3.5039	2.9770	1.4010	3.2805	3.7970	1.4038	4.6999	4.3528	2.4342	4.5359	4.9500	2.4378	5.1290	5.1801	2.8215	3.6576	2.6506	2.1566	3.2510	4.1114	2.1561	5.5384	4.9839	3.4131	5.2885	5.8945	3.4174	6.1784	6.2359	3.9077
C6	2.5767	3.3547	1.4010	2.9770	3.5039		3.5607	3.5607	2.4080	3.6294	4.8518	1.3990	4.5467	4.9152	2.7895	4.6024	5.9188	2.4251	4.9983	5.9502	1.0856	3.7036	2.8721	3.3946	3.8033	5.2499	2.1534	5.2708	5.3397	3.8760	5.3559	6.9210	3.4105	5.9539	6.9676
C7	2.5767	3.3547	3.5039	1.4010	2.9770	3.5607		3.5607	4.8518	2.4080	3.6294	4.9152	1.3990	4.5467	5.9188	2.7895	4.6024	5.9502	2.4251	4.9983	2.8721	1.0856	3.7036	5.2499	3.3946	3.8033	5.3397	2.1534	5.2708	6.9210	3.8760	5.3559	6.9676	3.4105	5.9539
C8	2.5767	3.3547	2.9770	3.5039	1.4010	3.5607	3.5607		3.6294	4.8518	2.4080	4.5467	4.9152	1.3990	4.6024	5.9188	2.7895	4.9983	5.9502	2.4251	3.7036	2.8721	1.0856	3.8033	5.2499	3.3946	5.2708	5.3397	2.1534	5.3559	6.9210	3.8760	5.9539	6.9676	3.4105
C9	2.5295	2.6082	1.4038	3.7970	3.2805	2.4080	4.8518	3.6294		4.3354	4.3354	2.7825	6.0648	4.8484	1.3955	5.6590	5.3965	2.4204	6.4116	5.6169	3.3960	4.9605	3.3428	1.0877	4.0011	4.6065	3.8690	6.9248	5.4271	2.1527	6.2820	6.2822	3.4062	7.4592	6.6169
C10	2.5295	2.6082	3.2805	1.4038	3.7970	3.6294	2.4080	4.8518	4.3354		4.3354	4.8484	2.7825	6.0648	5.3965	1.3955	5.6590	5.6169	2.4204	6.4116	3.3428	3.3960	4.9605	4.6065	1.0877	4.0011	5.4271	3.8690	6.9248	6.2822	2.1527	6.2820	6.6169	3.4062	7.4592
C11	2.5295	2.6082	3.7970	3.2805	1.4038	4.8518	3.6294	2.4080	4.3354	4.3354		6.0648	4.8484	2.7825	5.6590	5.3965	1.3955	6.4116	5.6169	2.4204	4.9605	3.3428	3.3960	4.0011	4.6065	1.0877	6.9248	5.4271	3.8690	6.2820	6.2822	2.1527	7.4592	6.6169	3.4062
C12	3.8584	4.5035	2.4342	4.3528	4.6999	1.3990	4.9152	4.5467	2.7825	4.8484	6.0648		5.8079	5.8079	2.4126	5.7530	7.0608	1.3962	6.1859	6.9566	2.1518	5.0082	3.6828	3.8702	4.8715	6.5003	1.0865	6.4738	6.0518	3.4002	6.3853	8.0855	2.1588	7.0690	7.9218
C13	3.8584	4.5035	4.6999	2.4342	4.3528	4.5467	1.3990	4.9152	6.0648	2.7825	4.8484	5.8079		5.8079	7.0608	2.4126	5.7530	6.9566	1.3962	6.1859	3.6828	2.1518	5.0082	6.5003	3.8702	4.8715	6.0518	1.0865	6.4738	8.0855	3.4002	6.3853	7.9218	2.1588	7.0690
C14	3.8584	4.5035	4.3528	4.6999	2.4342	4.9152	4.5467	1.3990	4.8484	6.0648	2.7825	5.8079	5.8079		5.7530	7.0608	2.4126	6.1859	6.9566	1.3962	5.0082	3.6828	2.1518	4.8715	6.5003	3.8702	6.4738	6.0518	1.0865	6.3853	8.0855	3.4002	7.0690	7.9218	2.1588
C15	3.8268	3.9768	2.4378	4.9500	4.5359	2.7895	5.9188	4.6024	1.3955	5.3965	5.6590	2.4126	7.0608	5.7530		6.6281	6.6281	1.3984	7.3754	6.6741	3.8750	5.9992	4.0639	2.1514	5.0258	5.9906	3.4001	7.8806	6.1315	1.0865	7.1789	7.5444	2.1605	8.3766	7.6154
C16	3.8268	3.9768	4.5359	2.4378	4.9500	4.6024	2.7895	5.9188	5.6590	1.3955	5.3965	5.7530	2.4126	7.0608	6.6281		6.6281	6.6741	1.3984	7.3754	4.0639	3.8750	5.9992	5.9906	2.1514	5.0258	6.1315	3.4001	7.8806	7.5444	1.0865	7.1789	7.6154	2.1605	8.3766
C17	3.8268	3.9768	4.9500	4.5359	2.4378	5.9188	4.6024	2.7895	5.3965	5.6590	1.3955	7.0608	5.7530	2.4126	6.6281	6.6281		7.3754	6.6741	1.3984	5.9992	4.0639	3.8750	5.0258	5.9906	2.1514	7.8806	6.1315	3.4001	7.1789	7.5444	1.0865	8.3766	7.6154	2.1605
C18	4.3534	4.7572	2.8215	5.1801	5.1290	2.4251	5.9502	4.9983	2.4204	5.6169	6.4116	1.3962	6.9566	6.1859	1.3984	6.6741	7.3754		7.2832	7.2832	3.4037	6.0238	4.2123	3.4031	5.4033	6.8198	2.1566	7.6905	6.4206	2.1593	7.2298	8.3659	1.0862	8.2101	8.2197
C19	4.3534	4.7572	5.1290	2.8215	5.1801	4.9983	2.4251	5.9502	6.4116	2.4204	5.6169	6.1859	1.3962	6.9566	7.3754	1.3984	6.6741	7.2832		7.2832	4.2123	3.4037	6.0238	6.8198	3.4031	5.4033	6.4206	2.1566	7.6905	8.3659	2.1593	7.2298	8.2197	1.0862	8.2101
C20	4.3534	4.7572	5.1801	5.1290	2.8215	5.9502	4.9983	2.4251	5.6169	6.4116	2.4204	6.9566	6.1859	1.3962	6.6741	7.3754	1.3984	7.2832	7.2832		6.0238	4.2123	3.4037	5.4033	6.8198	3.4031	7.6905	6.4206	2.1566	7.2298	8.3659	2.1593	8.2101	8.2197	1.0862
H21	2.7921	3.7079	2.1566	2.6506	3.6576	1.0856	2.8721	3.7036	3.3960	3.3428	4.9605	2.1518	3.6828	5.0082	3.8750	4.0639	5.9992	3.4037	4.2123	6.0238		3.0577	3.0577	4.2972	3.8024	5.3552	2.4690	4.3228	5.4214	4.9614	4.8937	6.9887	4.3005	5.1115	7.0251
H22	2.7921	3.7079	3.6576	2.1566	2.6506	3.7036	1.0856	2.8721	4.9605	3.3960	3.3428	5.0082	2.1518	3.6828	5.9992	3.8750	4.0639	6.0238	3.4037	4.2123	3.0577		3.0577	5.3552	4.2972	3.8024	5.4214	2.4690	4.3228	6.9887	4.9614	4.8937	7.0251	4.3005	5.1115
H23	2.7921	3.7079	2.6506	3.6576	2.1566	2.8721	3.7036	1.0856	3.3428	4.9605	3.3960	3.6828	5.0082	2.1518	4.0639	5.9992	3.8750	4.2123	6.0238	3.4037	3.0577	3.0577		3.8024	5.3552	4.2972	4.3228	5.4214	2.4690	4.8937	6.9887	4.9614	5.1115	7.0251	4.3005
H24	2.7054	2.4029	2.1561	4.1114	3.2510	3.3946	5.2499	3.8033	1.0877	4.6065	4.0011	3.8702	6.5003	4.8715	2.1514	5.9906	5.0258	3.4031	6.8198	5.4033	4.2972	5.3552	3.8024		4.1533	4.1533	4.9567	7.3893	5.5556	2.4719	6.5758	5.7953	4.3011	7.8840	6.3714
H25	2.7054	2.4029	3.2510	2.1561	4.1114	3.8033	3.3946	5.2499	4.0011	1.0877	4.6065	4.8715	3.8702	6.5003	5.0258	2.1514	5.9906	5.4033	3.4031	6.8198	3.8024	4.2972	5.3552	4.1533		4.1533	5.5556	4.9567	7.3893	5.7953	2.4719	6.5758	6.3714	4.3011	7.8840
H26	2.7054	2.4029	4.1114	3.2510	2.1561	5.2499	3.8033	3.3946	4.6065	4.0011	1.0877	6.5003	4.8715	3.8702	5.9906	5.0258	2.1514	6.8198	5.4033	3.4031	5.3552	3.8024	4.2972	4.1533	4.1533		7.3893	5.5556	4.9567	6.5758	5.7953	2.4719	7.8840	6.3714	4.3011
H27	4.7282	5.4494	3.4131	4.9839	5.5384	2.1534	5.3397	5.2708	3.8690	5.4271	6.9248	1.0865	6.0518	6.4738	3.4001	6.1315	7.8806	2.1566	6.4206	7.6905	2.4690	5.4214	4.3228	4.9567	5.5556	7.3893		6.6049	6.6049	4.3027	6.7343	8.9239	2.4893	7.1974	8.6220
H28	4.7282	5.4494	5.5384	3.4131	4.9839	5.2708	2.1534	5.3397	6.9248	3.8690	5.4271	6.4738	1.0865	6.0518	7.8806	3.4001	6.1315	7.6905	2.1566	6.4206	4.3228	2.4690	5.4214	7.3893	4.9567	5.5556	6.6049		6.6049	8.9239	4.3027	6.7343	8.6220	2.4893	7.1974
H29	4.7282	5.4494	4.9839	5.5384	3.4131	5.3397	5.2708	2.1534	5.4271	6.9248	3.8690	6.0518	6.4738	1.0865	6.1315	7.8806	3.4001	6.4206	7.6905	2.1566	5.4214	4.3228	2.4690	5.5556	7.3893	4.9567	6.6049	6.6049		6.7343	8.9239	4.3027	7.1974	8.6220	2.4893
H30	4.6819	4.6614	3.4174	5.8945	5.2885	3.8760	6.9210	5.3559	2.1527	6.2822	6.2820	3.4002	8.0855	6.3853	1.0865	7.5444	7.1789	2.1593	8.3659	7.2298	4.9614	6.9887	4.8937	2.4719	5.7953	6.5758	4.3027	8.9239	6.7343		8.0341	8.0341	2.4922	9.3713	8.1143
H31	4.6819	4.6614	5.2885	3.4174	5.8945	5.3559	3.8760	6.9210	6.2820	2.1527	6.2822	6.3853	3.4002	8.0855	7.1789	1.0865	7.5444	7.2298	2.1593	8.3659	4.8937	4.9614	6.9887	6.5758	2.4719	5.7953	6.7343	4.3027	8.9239	8.0341		8.0341	8.1143	2.4922	9.3713
H32	4.6819	4.6614	5.8945	5.2885	3.4174	6.9210	5.3559	3.8760	6.2822	6.2820	2.1527	8.0855	6.3853	3.4002	7.5444	7.1789	1.0865	8.3659	7.2298	2.1593	6.9887	4.8937	4.9614	5.7953	6.5758	2.4719	8.9239	6.7343	4.3027	8.0341	8.0341		9.3713	8.1143	2.4922
H33	5.4396	5.8196	3.9077	6.2359	6.1784	3.4105	6.9676	5.9539	3.4062	6.6169	7.4592	2.1588	7.9218	7.0690	2.1605	7.6154	8.3766	1.0862	8.2197	8.2101	4.3005	7.0251	5.1115	4.3011	6.3714	7.8840	2.4893	8.6220	7.1974	2.4922	8.1143	9.3713		9.1038	9.1038
H34	5.4396	5.8196	6.1784	3.9077	6.2359	5.9539	3.4105	6.9676	7.4592	3.4062	6.6169	7.0690	2.1588	7.9218	8.3766	2.1605	7.6154	8.2101	1.0862	8.2197	5.1115	4.3005	7.0251	7.8840	4.3011	6.3714	7.1974	2.4893	8.6220	9.3713	2.4922	8.1143	9.1038		9.1038
H35	5.4396	5.8196	6.2359	6.1784	3.9077	6.9676	5.9539	3.4105	6.6169	7.4592	3.4062	7.9218	7.0690	2.1588	7.6154	8.3766	2.1605	8.2197	8.2101	1.0862	7.0251	5.1115	4.3005	6.3714	7.8840	4.3011	8.6220	7.1974	2.4893	8.1143	9.3713	2.4922	9.1038	9.1038

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.812	C1	C3	C9	118.875
C1	C4	C7	122.812	C1	C4	C10	118.875
C1	C5	C8	122.812	C1	C5	C11	118.875
H2	C1	C3	105.694	H2	C1	C4	105.694
H2	C1	C5	105.694	C3	C1	C4	112.970
C3	C1	C5	112.970	C3	C6	C12	120.769
C3	C6	H21	119.754	C3	C9	C15	121.116
C3	C9	H24	119.314	C4	C1	C5	112.970
C4	C7	C13	120.769	C4	C7	H22	119.754
C4	C10	C16	121.116	C4	C10	H25	119.314
C5	C8	C14	120.769	C5	C8	H23	119.754
C5	C11	C17	121.116	C5	C11	H26	119.314
C6	C3	C9	118.305	C6	C12	C18	120.363
C6	C12	H27	119.548	C7	C4	C10	118.305
C7	C13	C19	120.363	C7	C13	H28	119.548
C8	C5	C11	118.305	C8	C14	C20	120.363
C8	C14	H29	119.548	C9	C15	C18	120.062
C9	C15	H30	119.778	C10	C16	C19	120.062
C10	C16	H31	119.778	C11	C17	C20	120.062
C11	C17	H32	119.777	C12	C5	H21	26.244
C12	C18	C15	119.384	C12	C18	H33	120.324
C13	C7	H22	119.474	C13	C19	C16	119.384
C13	C19	H34	120.324	C14	C8	H23	119.474
C14	C20	C17	119.384	C14	C20	H35	120.324
C15	C9	H24	119.570	C15	C18	H33	120.291
C16	C10	H25	119.570	C16	C19	H34	120.291
C17	C11	H26	119.570	C17	C20	H35	120.291
C18	C12	H27	120.088	C18	C15	H30	120.161
C19	C13	H28	120.088	C19	C16	H31	120.161
C20	C14	H29	120.088	C20	C17	H32	120.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	H	0.121
3	C	0.526
4	C	0.526
5	C	0.526
6	C	-0.586
7	C	-0.586
8	C	-0.586
9	C	-0.014
10	C	-0.014
11	C	-0.014
12	C	-0.142
13	C	-0.142
14	C	-0.142
15	C	-0.132
16	C	-0.132
17	C	-0.132
18	C	-0.121
19	C	-0.121
20	C	-0.121
21	H	0.125
22	H	0.125
23	H	0.125
24	H	0.112
25	H	0.112
26	H	0.112
27	H	0.124
28	H	0.124
29	H	0.124
30	H	0.124
31	H	0.124
32	H	0.124
33	H	0.123
34	H	0.123
35	H	0.123

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	0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.795	0.000	0.000
y	0.000	-108.795	0.000
z	0.000	0.000	-106.903

Traceless
	x	y	z
x	-0.946	0.000	0.000
y	0.000	-0.946	0.000
z	0.000	0.000	1.892

Polar
3z²-r²	3.785
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	34.461	-0.000	0.000
y	-0.000	34.460	-0.001
z	0.000	-0.001	27.424

<r²> (average value of r²) Å²

<r²>	1415.154
(<r²>)^1/2	37.619

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)