CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-391.557768
Energy at 298.15K	-391.582115
HF Energy	-391.557768
Nuclear repulsion energy	518.534517

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	2922	0.00
2	A_g	3161	2862	0.00
3	A_g	3155	2857	0.00
4	A_g	3148	2850	0.00
5	A_g	3144	2847	0.00
6	A_g	3138	2842	0.00
7	A_g	1631	1477	0.00
8	A_g	1621	1468	0.00
9	A_g	1609	1457	0.00
10	A_g	1608	1456	0.00
11	A_g	1604	1452	0.00
12	A_g	1549	1403	0.00
13	A_g	1540	1395	0.00
14	A_g	1530	1386	0.00
15	A_g	1471	1332	0.00
16	A_g	1382	1251	0.00
17	A_g	1239	1122	0.00
18	A_g	1132	1025	0.00
19	A_g	1131	1024	0.00
20	A_g	1106	1002	0.00
21	A_g	1072	971	0.00
22	A_g	949	859	0.00
23	A_g	535	484	0.00
24	A_g	384	348	0.00
25	A_g	235	212	0.00
26	A_g	143	129	0.00
27	A_u	3226	2922	247.31
28	A_u	3209	2905	172.20
29	A_u	3188	2887	5.75
30	A_u	3168	2869	0.01
31	A_u	3158	2860	0.04
32	A_u	1616	1464	9.25
33	A_u	1447	1311	0.05
34	A_u	1438	1302	0.67
35	A_u	1400	1267	0.16
36	A_u	1329	1203	0.00
37	A_u	1121	1015	0.06
38	A_u	996	901	0.28
39	A_u	859	778	0.45
40	A_u	784	710	1.03
41	A_u	775	701	4.16
42	A_u	266	241	0.00
43	A_u	164	148	0.00
44	A_u	141	128	0.00
45	A_u	56	51	0.00
46	A_u	35	32	0.00
47	B_g	3226	2921	0.00
48	B_g	3199	2896	0.00
49	B_g	3178	2877	0.00
50	B_g	3161	2863	0.00
51	B_g	3159	2860	0.00
52	B_g	1616	1464	0.00
53	B_g	1449	1312	0.00
54	B_g	1432	1297	0.00
55	B_g	1426	1292	0.00
56	B_g	1364	1235	0.00
57	B_g	1309	1186	0.00
58	B_g	1065	964	0.00
59	B_g	924	837	0.00
60	B_g	811	734	0.00
61	B_g	775	702	0.00
62	B_g	265	240	0.00
63	B_g	177	161	0.00
64	B_g	112	101	0.00
65	B_g	87	79	0.00
66	B_u	3227	2922	119.23
67	B_u	3161	2862	66.02
68	B_u	3158	2860	292.11
69	B_u	3150	2853	4.73
70	B_u	3142	2845	2.62
71	B_u	3139	2842	1.03
72	B_u	1634	1479	5.08
73	B_u	1626	1473	0.91
74	B_u	1614	1462	0.52
75	B_u	1606	1455	0.75
76	B_u	1604	1453	0.01
77	B_u	1547	1400	0.84
78	B_u	1538	1393	2.04
79	B_u	1506	1364	1.56
80	B_u	1428	1293	2.93
81	B_u	1334	1208	8.76
82	B_u	1197	1084	1.55
83	B_u	1134	1026	0.13
84	B_u	1109	1004	0.28
85	B_u	1047	949	0.02
86	B_u	961	870	2.16
87	B_u	506	459	0.02
88	B_u	423	383	0.14
89	B_u	257	233	0.01
90	B_u	55	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70328.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 63682.5 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 HF/6-31G(2df,p)

A	B	C
0.28645	0.00845	0.00834

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	-0.000	-0.765	0.000
C3	-1.403	1.372	0.000
C4	1.403	-1.372	0.000
C5	-1.403	2.901	0.000
C6	1.403	-2.901	0.000
C7	-2.807	3.508	0.000
C8	2.807	-3.508	0.000
C9	-2.799	5.036	0.000
C10	2.799	-5.036	0.000
H11	0.547	1.124	0.871
H12	0.547	1.124	-0.871
H13	-0.547	-1.124	0.871
H14	-0.547	-1.124	-0.871
H15	-1.950	1.012	-0.871
H16	-1.950	1.012	0.871
H17	1.950	-1.012	-0.871
H18	1.950	-1.012	0.871
H19	-0.857	3.261	0.871
H20	-0.857	3.261	-0.871
H21	0.857	-3.261	0.871
H22	0.857	-3.261	-0.871
H23	-3.353	3.150	-0.871
H24	-3.353	3.150	0.871
H25	3.353	-3.150	-0.871
H26	3.353	-3.150	0.871
H27	-3.809	5.435	0.000
H28	-2.288	5.425	0.877
H29	-2.288	5.425	-0.877
H30	3.809	-5.435	0.000
H31	2.288	-5.425	0.877
H32	2.288	-5.425	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5292	1.5291	2.5558	2.5558	3.9246	3.9249	5.1119	5.1066	6.4403	1.0894	1.0894	2.1504	2.1504	2.1504	2.1504	2.7783	2.7783	2.7793	2.7793	4.2068	4.2068	4.2066	4.2066	5.2276	5.2276	6.0266	5.2654	5.2654	7.2760	6.6569	6.6569
C2	1.5292		2.5558	1.5291	3.9246	2.5558	5.1119	3.9249	6.4403	5.1066	2.1504	2.1504	1.0894	1.0894	2.7783	2.7783	2.1504	2.1504	4.2068	4.2068	2.7793	2.7793	5.2276	5.2276	4.2066	4.2066	7.2760	6.6569	6.6569	6.0266	5.2654	5.2654
C3	1.5291	2.5558		3.9246	1.5290	5.1116	2.5562	6.4447	3.9210	7.6624	2.1504	2.1504	2.7783	2.7783	1.0894	1.0894	4.2058	4.2058	2.1510	2.1510	5.2275	5.2275	2.7793	2.7793	6.6205	6.6205	4.7220	4.2405	4.2405	8.5729	7.7839	7.7839
C4	2.5558	1.5291	3.9246		5.1116	1.5290	6.4447	2.5562	7.6624	3.9210	2.7783	2.7783	2.1504	2.1504	4.2058	4.2058	1.0894	1.0894	5.2275	5.2275	2.1510	2.1510	6.6205	6.6205	2.7793	2.7793	8.5729	7.7839	7.7839	4.7220	4.2405	4.2405
C5	2.5558	3.9246	1.5290	5.1116		6.4444	1.5291	7.6678	2.5508	8.9802	2.7784	2.7784	4.2056	4.2056	2.1502	2.1502	5.2265	5.2265	1.0895	1.0895	6.6205	6.6205	2.1500	2.1500	7.7458	7.7458	3.4942	2.8151	2.8151	9.8309	9.1493	9.1493
C6	3.9246	2.5558	5.1116	1.5290	6.4444		7.6678	1.5291	8.9802	2.5508	4.2056	4.2056	2.7784	2.7784	5.2265	5.2265	2.1502	2.1502	6.6205	6.6205	1.0895	1.0895	7.7458	7.7458	2.1500	2.1500	9.8309	9.1493	9.1493	3.4942	2.8151	2.8151
C7	3.9249	5.1119	2.5562	6.4447	1.5291	7.6678		8.9853	1.5278	10.2185	4.2059	4.2059	5.2268	5.2268	2.7787	2.7787	6.6197	6.6197	2.1495	2.1495	7.7459	7.7459	1.0886	1.0886	9.1124	9.1124	2.1719	2.1707	2.1707	11.1239	10.3211	10.3211
C8	5.1119	3.9249	6.4447	2.5562	7.6678	1.5291	8.9853		10.2185	1.5278	5.2268	5.2268	4.2059	4.2059	6.6197	6.6197	2.7787	2.7787	7.7459	7.7459	2.1495	2.1495	9.1124	9.1124	1.0886	1.0886	11.1239	10.3211	10.3211	2.1719	2.1707	2.1707
C9	5.1066	6.4403	3.9210	7.6624	2.5508	8.9802	1.5278	10.2185		11.5226	5.2208	5.2208	6.6160	6.6160	4.2033	4.2033	7.7390	7.7390	2.7712	2.7712	9.1082	9.1082	2.1497	2.1497	10.2771	10.2771	1.0861	1.0870	1.0870	12.3813	11.6650	11.6650
C10	6.4403	5.1066	7.6624	3.9210	8.9802	2.5508	10.2185	1.5278	11.5226		6.6160	6.6160	5.2208	5.2208	7.7390	7.7390	4.2033	4.2033	9.1082	9.1082	2.7712	2.7712	10.2771	10.2771	2.1497	2.1497	12.3813	11.6650	11.6650	1.0861	1.0870	1.0870
H11	1.0894	2.1504	2.1504	2.7783	2.7784	4.2056	4.2059	5.2268	5.2208	6.6160		1.7421	2.4997	3.0469	3.0469	2.4997	3.0931	2.5558	2.5570	3.0941	4.3956	4.7282	4.7278	4.3953	5.4016	5.1131	6.1901	5.1514	5.4401	7.3767	6.7762	6.9981
H12	1.0894	2.1504	2.1504	2.7783	2.7784	4.2056	4.2059	5.2268	5.2208	6.6160	1.7421		3.0469	2.4997	2.4997	3.0469	2.5558	3.0931	3.0941	2.5570	4.7282	4.3956	4.3953	4.7278	5.1131	5.4016	6.1901	5.4401	5.1514	7.3767	6.9981	6.7762
H13	2.1504	1.0894	2.7783	2.1504	4.2056	2.7784	5.2268	4.2059	6.6160	5.2208	2.4997	3.0469		1.7421	3.0931	2.5558	3.0469	2.4997	4.3956	4.7282	2.5570	3.0941	5.4016	5.1131	4.7278	4.3953	7.3767	6.7762	6.9981	6.1901	5.1514	5.4401
H14	2.1504	1.0894	2.7783	2.1504	4.2056	2.7784	5.2268	4.2059	6.6160	5.2208	3.0469	2.4997	1.7421		2.5558	3.0931	2.4997	3.0469	4.7282	4.3956	3.0941	2.5570	5.1131	5.4016	4.3953	4.7278	7.3767	6.9981	6.7762	6.1901	5.4401	5.1514
H15	2.1504	2.7783	1.0894	4.2058	2.1502	5.2265	2.7787	6.6197	4.2033	7.7390	3.0469	2.4997	3.0931	2.5558		1.7421	4.3947	4.7274	3.0473	2.5002	5.4015	5.1128	2.5572	3.0941	6.7420	6.9634	4.8757	4.7583	4.4254	8.6887	7.9031	7.7073
H16	2.1504	2.7783	1.0894	4.2058	2.1502	5.2265	2.7787	6.6197	4.2033	7.7390	2.4997	3.0469	2.5558	3.0931	1.7421		4.7274	4.3947	2.5002	3.0473	5.1128	5.4015	3.0941	2.5572	6.9634	6.7420	4.8757	4.4254	4.7583	8.6887	7.7073	7.9031
H17	2.7783	2.1504	4.2058	1.0894	5.2265	2.1502	6.6197	2.7787	7.7390	4.2033	3.0931	2.5558	3.0469	2.4997	4.3947	4.7274		1.7421	5.4015	5.1128	3.0473	2.5002	6.7420	6.9634	2.5572	3.0941	8.6887	7.9031	7.7073	4.8757	4.7583	4.4254
H18	2.7783	2.1504	4.2058	1.0894	5.2265	2.1502	6.6197	2.7787	7.7390	4.2033	2.5558	3.0931	2.4997	3.0469	4.7274	4.3947	1.7421		5.1128	5.4015	2.5002	3.0473	6.9634	6.7420	3.0941	2.5572	8.6887	7.7073	7.9031	4.8757	4.4254	4.7583
H19	2.7793	4.2068	2.1510	5.2275	1.0895	6.6205	2.1495	7.7459	2.7712	9.1082	2.5570	3.0941	4.3956	4.7282	3.0473	2.5002	5.4015	5.1128		1.7422	6.7431	6.9646	3.0459	2.4986	7.8654	7.6700	3.7681	2.5945	3.1287	9.9068	9.2376	9.4016
H20	2.7793	4.2068	2.1510	5.2275	1.0895	6.6205	2.1495	7.7459	2.7712	9.1082	3.0941	2.5570	4.7282	4.3956	2.5002	3.0473	5.1128	5.4015	1.7422		6.9646	6.7431	2.4986	3.0459	7.6700	7.8654	3.7681	3.1287	2.5945	9.9068	9.4016	9.2376
H21	4.2068	2.7793	5.2275	2.1510	6.6205	1.0895	7.7459	2.1495	9.1082	2.7712	4.3956	4.7282	2.5570	3.0941	5.4015	5.1128	3.0473	2.5002	6.7431	6.9646		1.7422	7.8654	7.6700	3.0459	2.4986	9.9068	9.2376	9.4016	3.7681	2.5945	3.1287
H22	4.2068	2.7793	5.2275	2.1510	6.6205	1.0895	7.7459	2.1495	9.1082	2.7712	4.7282	4.3956	3.0941	2.5570	5.1128	5.4015	2.5002	3.0473	6.9646	6.7431	1.7422		7.6700	7.8654	2.4986	3.0459	9.9068	9.4016	9.2376	3.7681	3.1287	2.5945
H23	4.2066	5.2276	2.7793	6.6205	2.1500	7.7458	1.0886	9.1124	2.1497	10.2771	4.7278	4.3953	5.4016	5.1131	2.5572	3.0941	6.7420	6.9634	3.0459	2.4986	7.8654	7.6700		1.7416	9.2019	9.3653	2.4870	3.0599	2.5114	11.2143	10.4123	10.2645
H24	4.2066	5.2276	2.7793	6.6205	2.1500	7.7458	1.0886	9.1124	2.1497	10.2771	4.3953	4.7278	5.1131	5.4016	3.0941	2.5572	6.9634	6.7420	2.4986	3.0459	7.6700	7.8654	1.7416		9.3653	9.2019	2.4870	2.5114	3.0599	11.2143	10.2645	10.4123
H25	5.2276	4.2066	6.6205	2.7793	7.7458	2.1500	9.1124	1.0886	10.2771	2.1497	5.4016	5.1131	4.7278	4.3953	6.7420	6.9634	2.5572	3.0941	7.8654	7.6700	3.0459	2.4986	9.2019	9.3653		1.7416	11.2143	10.4123	10.2645	2.4870	3.0599	2.5114
H26	5.2276	4.2066	6.6205	2.7793	7.7458	2.1500	9.1124	1.0886	10.2771	2.1497	5.1131	5.4016	4.3953	4.7278	6.9634	6.7420	3.0941	2.5572	7.6700	7.8654	2.4986	3.0459	9.3653	9.2019	1.7416		11.2143	10.2645	10.4123	2.4870	2.5114	3.0599
H27	6.0266	7.2760	4.7220	8.5729	3.4942	9.8309	2.1719	11.1239	1.0861	12.3813	6.1901	6.1901	7.3767	7.3767	4.8757	4.8757	8.6887	8.6887	3.7681	3.7681	9.9068	9.9068	2.4870	2.4870	11.2143	11.2143		1.7555	1.7555	13.2734	12.4851	12.4851
H28	5.2654	6.6569	4.2405	7.7839	2.8151	9.1493	2.1707	10.3211	1.0870	11.6650	5.1514	5.4401	6.7762	6.9981	4.7583	4.4254	7.9031	7.7073	2.5945	3.1287	9.2376	9.4016	3.0599	2.5114	10.4123	10.2645	1.7555		1.7549	12.4851	11.7753	11.9054
H29	5.2654	6.6569	4.2405	7.7839	2.8151	9.1493	2.1707	10.3211	1.0870	11.6650	5.4401	5.1514	6.9981	6.7762	4.4254	4.7583	7.7073	7.9031	3.1287	2.5945	9.4016	9.2376	2.5114	3.0599	10.2645	10.4123	1.7555	1.7549		12.4851	11.9054	11.7753
H30	7.2760	6.0266	8.5729	4.7220	9.8309	3.4942	11.1239	2.1719	12.3813	1.0861	7.3767	7.3767	6.1901	6.1901	8.6887	8.6887	4.8757	4.8757	9.9068	9.9068	3.7681	3.7681	11.2143	11.2143	2.4870	2.4870	13.2734	12.4851	12.4851		1.7555	1.7555
H31	6.6569	5.2654	7.7839	4.2405	9.1493	2.8151	10.3211	2.1707	11.6650	1.0870	6.7762	6.9981	5.1514	5.4401	7.9031	7.7073	4.7583	4.4254	9.2376	9.4016	2.5945	3.1287	10.4123	10.2645	3.0599	2.5114	12.4851	11.7753	11.9054	1.7555		1.7549
H32	6.6569	5.2654	7.7839	4.2405	9.1493	2.8151	10.3211	2.1707	11.6650	1.0870	6.9981	6.7762	5.4401	5.1514	7.7073	7.9031	4.4254	4.7583	9.4016	9.2376	3.1287	2.5945	10.2645	10.4123	2.5114	3.0599	12.4851	11.9054	11.7753	1.7555	1.7549

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.375	C1	C2	H13	109.259
C1	C2	H14	109.259	C1	C3	C5	113.386
C1	C3	H15	109.262	C1	C3	H16	109.262
C2	C1	C3	113.375	C2	C1	H11	109.259
C2	C1	H12	109.259	C2	C4	C6	113.386
C2	C4	H17	109.262	C2	C4	H18	109.262
C3	C1	H11	109.259	C3	C1	H12	109.259
C3	C5	C7	113.414	C3	C5	H19	109.310
C3	C5	H20	109.310	C4	C2	H13	109.259
C4	C2	H14	109.259	C4	C6	C8	113.414
C4	C6	H21	109.310	C4	C6	H22	109.310
C5	C3	H15	109.252	C5	C3	H16	109.252
C5	C7	C9	113.116	C5	C7	H23	109.282
C5	C7	H24	109.282	C6	C4	H17	109.252
C6	C4	H18	109.252	C6	C8	C10	113.116
C6	C8	H25	109.282	C6	C8	H26	109.282
C7	C5	H19	109.193	C7	C5	H20	109.193
C7	C9	H27	111.258	C7	C9	H28	111.112
C7	C9	H29	111.112	C8	C6	H21	109.193
C8	C6	H22	109.193	C8	C10	H30	111.258
C8	C10	H31	111.112	C8	C10	H32	111.112
C9	C7	H23	109.343	C9	C7	H24	109.343
C10	C8	H25	109.343	C10	C8	H26	109.343
H11	C1	H12	106.178	H13	C2	H14	106.178
H15	C3	H16	106.176	H17	C4	H18	106.176
H19	C5	H20	106.166	H21	C6	H22	106.166
H23	C7	H24	106.242	H25	C8	H26	106.242
H27	C9	H28	107.770	H27	C9	H29	107.770
H28	C9	H29	107.651	H30	C10	H31	107.770
H30	C10	H32	107.770	H31	C10	H32	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.230
3	C	-0.229
4	C	-0.229
5	C	-0.225
6	C	-0.225
7	C	-0.220
8	C	-0.220
9	C	-0.409
10	C	-0.409
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.115
17	H	0.115
18	H	0.115
19	H	0.115
20	H	0.115
21	H	0.115
22	H	0.115
23	H	0.117
24	H	0.117
25	H	0.117
26	H	0.117
27	H	0.131
28	H	0.129
29	H	0.129
30	H	0.131
31	H	0.129
32	H	0.129

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-69.056	0.534	0.000
y	0.534	-70.982	0.000
z	0.000	0.000	-66.882

Traceless
	x	y	z
x	-0.124	0.534	0.000
y	0.534	-3.013	0.000
z	0.000	0.000	3.137

Polar
3z²-r²	6.274
x²-y²	1.926
xy	0.534
xz	0.000
yz	0.000

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

	x	y	z
x	15.673	-2.588	0.000
y	-2.588	18.340	0.000
z	0.000	0.000	13.712

<r²> (average value of r²) Å²

<r²>	1259.085
(<r²>)^1/2	35.484

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: HF/6-31G(2df,p)

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 C10H22 (Decane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)