CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-391.717777
Energy at 298.15K	-391.741684
HF Energy	-391.717777
Nuclear repulsion energy	516.982248

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3012	0.00
2	A_g	3061	2938	0.00
3	A_g	3059	2936	0.00
4	A_g	3050	2928	0.00
5	A_g	3043	2921	0.00
6	A_g	3042	2920	0.00
7	A_g	1567	1504	0.00
8	A_g	1555	1492	0.00
9	A_g	1544	1482	0.00
10	A_g	1540	1478	0.00
11	A_g	1534	1473	0.00
12	A_g	1457	1398	0.00
13	A_g	1411	1354	0.00
14	A_g	1400	1343	0.00
15	A_g	1383	1327	0.00
16	A_g	1319	1266	0.00
17	A_g	1173	1126	0.00
18	A_g	1089	1045	0.00
19	A_g	1084	1040	0.00
20	A_g	1049	1007	0.00
21	A_g	1024	983	0.00
22	A_g	909	872	0.00
23	A_g	513	493	0.00
24	A_g	366	352	0.00
25	A_g	226	217	0.00
26	A_g	137	132	0.00
27	A_u	3138	3012	126.44
28	A_u	3121	2996	91.56
29	A_u	3104	2979	2.18
30	A_u	3084	2960	0.02
31	A_u	3071	2947	0.03
32	A_u	1564	1501	20.96
33	A_u	1381	1326	0.04
34	A_u	1372	1317	0.74
35	A_u	1336	1282	0.01
36	A_u	1258	1208	0.36
37	A_u	1101	1056	0.49
38	A_u	964	925	1.59
39	A_u	829	795	1.97
40	A_u	758	727	3.16
41	A_u	747	717	14.96
42	A_u	255	245	0.00
43	A_u	161	155	0.00
44	A_u	132	126	0.00
45	A_u	60	58	0.00
46	A_u	32	30	0.00
47	B_g	3138	3012	0.00
48	B_g	3113	2988	0.00
49	B_g	3094	2970	0.00
50	B_g	3076	2952	0.00
51	B_g	3068	2945	0.00
52	B_g	1564	1501	0.00
53	B_g	1382	1326	0.00
54	B_g	1367	1312	0.00
55	B_g	1362	1307	0.00
56	B_g	1299	1247	0.00
57	B_g	1228	1179	0.00
58	B_g	1037	995	0.00
59	B_g	892	856	0.00
60	B_g	783	751	0.00
61	B_g	749	719	0.00
62	B_g	254	244	0.00
63	B_g	168	161	0.00
64	B_g	114	109	0.00
65	B_g	79	76	0.00
66	B_u	3139	3012	62.46
67	B_u	3062	2939	183.07
68	B_u	3060	2937	30.85
69	B_u	3056	2933	9.24
70	B_u	3045	2923	1.71
71	B_u	3042	2919	0.07
72	B_u	1568	1505	21.98
73	B_u	1560	1498	9.74
74	B_u	1549	1486	1.35
75	B_u	1539	1477	0.05
76	B_u	1535	1473	0.05
77	B_u	1457	1398	15.85
78	B_u	1409	1352	0.42
79	B_u	1401	1345	2.40
80	B_u	1354	1299	0.02
81	B_u	1279	1228	6.66
82	B_u	1140	1095	26.20
83	B_u	1088	1044	0.26
84	B_u	1060	1018	0.22
85	B_u	994	954	0.20
86	B_u	922	885	6.64
87	B_u	484	465	0.12
88	B_u	408	391	0.15
89	B_u	245	235	0.07
90	B_u	59	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67678.7 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 64958.0 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 PBE1PBE/3-21G*

A	B	C
0.27915	0.00846	0.00834

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.768	0.000
C2	-0.001	-0.768	0.000
C3	-1.418	1.358	0.000
C4	1.418	-1.358	0.000
C5	-1.418	2.894	0.000
C6	1.418	-2.894	0.000
C7	-2.836	3.485	0.000
C8	2.836	-3.485	0.000
C9	-2.818	5.020	0.000
C10	2.818	-5.020	0.000
H11	0.544	1.130	0.885
H12	0.544	1.130	-0.885
H13	-0.544	-1.130	0.885
H14	-0.544	-1.130	-0.885
H15	-1.961	0.995	-0.885
H16	-1.961	0.995	0.885
H17	1.961	-0.995	-0.885
H18	1.961	-0.995	0.885
H19	-0.874	3.257	0.885
H20	-0.874	3.257	-0.885
H21	0.874	-3.257	0.885
H22	0.874	-3.257	-0.885
H23	-3.377	3.120	-0.884
H24	-3.377	3.120	0.884
H25	3.377	-3.120	-0.884
H26	3.377	-3.120	0.884
H27	-3.834	5.431	0.000
H28	-2.295	5.397	0.888
H29	-2.295	5.397	-0.888
H30	3.834	-5.431	0.000
H31	2.295	-5.397	0.888
H32	2.295	-5.397	-0.888

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		1.5362	1.5361	2.5550	2.5555	3.9266	3.9275	5.1112	5.1016	6.4376	1.1001	1.1001	2.1643	2.1643	2.1643	2.1643	2.7816	2.7816	2.7827	2.7827	4.2129	4.2129	4.2097	4.2097	5.2247	5.2247	6.0376	5.2427	5.2427	7.2890	6.6379	6.6379
C2	1.5362		2.5550	1.5361	3.9266	2.5555	5.1112	3.9275	6.4376	5.1016	2.1643	2.1643	1.1001	1.1001	2.7816	2.7816	2.1643	2.1643	4.2129	4.2129	2.7827	2.7827	5.2247	5.2247	4.2097	4.2097	7.2890	6.6379	6.6379	6.0376	5.2427	5.2427
C3	1.5361	2.5550		3.9263	1.5359	5.1105	2.5561	6.4454	3.9209	7.6566	2.1645	2.1645	2.7816	2.7816	1.1002	1.1002	4.2118	4.2118	2.1646	2.1646	5.2282	5.2282	2.7794	2.7794	6.6198	6.6198	4.7363	4.2276	4.2276	8.5836	7.7590	7.7590
C4	2.5550	1.5361	3.9263		5.1105	1.5359	6.4454	2.5561	7.6566	3.9209	2.7816	2.7816	2.1645	2.1645	4.2118	4.2118	1.1002	1.1002	5.2282	5.2282	2.1646	2.1646	6.6198	6.6198	2.7794	2.7794	8.5836	7.7590	7.7590	4.7363	4.2276	4.2276
C5	2.5555	3.9266	1.5359	5.1105		6.4449	1.5363	7.6666	2.5461	8.9764	2.7827	2.7827	4.2118	4.2118	2.1641	2.1641	5.2275	5.2275	1.1002	1.1002	6.6235	6.6235	2.1616	2.1616	7.7418	7.7418	3.5041	2.7971	2.7971	9.8434	9.1275	9.1275
C6	3.9266	2.5555	5.1105	1.5359	6.4449		7.6666	1.5363	8.9764	2.5461	4.2118	4.2118	2.7827	2.7827	5.2275	5.2275	2.1641	2.1641	6.6235	6.6235	1.1002	1.1002	7.7418	7.7418	2.1616	2.1616	9.8434	9.1275	9.1275	3.5041	2.7971	2.7971
C7	3.9275	5.1112	2.5561	6.4454	1.5363	7.6666		8.9854	1.5357	10.2128	4.2134	4.2134	5.2279	5.2279	2.7829	2.7829	6.6231	6.6231	2.1640	2.1640	7.7459	7.7459	1.0991	1.0991	9.1104	9.1104	2.1878	2.1766	2.1766	11.1348	10.2956	10.2956
C8	5.1112	3.9275	6.4454	2.5561	7.6666	1.5363	8.9854		10.2128	1.5357	5.2279	5.2279	4.2134	4.2134	6.6231	6.6231	2.7829	2.7829	7.7459	7.7459	2.1640	2.1640	9.1104	9.1104	1.0991	1.0991	11.1348	10.2956	10.2956	2.1878	2.1766	2.1766
C9	5.1016	6.4376	3.9209	7.6566	2.5461	8.9764	1.5357	10.2128		11.5143	5.2175	5.2175	6.6168	6.6168	4.2092	4.2092	7.7340	7.7340	2.7696	2.7696	9.1066	9.1066	2.1694	2.1694	10.2675	10.2675	1.0962	1.0971	1.0971	12.3891	11.6384	11.6384
C10	6.4376	5.1016	7.6566	3.9209	8.9764	2.5461	10.2128	1.5357	11.5143		6.6168	6.6168	5.2175	5.2175	7.7340	7.7340	4.2092	4.2092	9.1066	9.1066	2.7696	2.7696	10.2675	10.2675	2.1694	2.1694	12.3891	11.6384	11.6384	1.0962	1.0971	1.0971
H11	1.1001	2.1643	2.1645	2.7816	2.7827	4.2118	4.2134	5.2279	5.2175	6.6168		1.7705	2.5089	3.0707	3.0709	2.5092	3.1081	2.5545	2.5566	3.1096	4.3996	4.7424	4.7399	4.3973	5.4053	5.1075	6.2013	5.1253	5.4233	7.3933	6.7579	6.9866
H12	1.1001	2.1643	2.1645	2.7816	2.7827	4.2118	4.2134	5.2279	5.2175	6.6168	1.7705		3.0707	2.5089	2.5092	3.0709	2.5545	3.1081	3.1096	2.5566	4.7424	4.3996	4.3973	4.7399	5.1075	5.4053	6.2013	5.4233	5.1253	7.3933	6.9866	6.7579
H13	2.1643	1.1001	2.7816	2.1645	4.2118	2.7827	5.2279	4.2134	6.6168	5.2175	2.5089	3.0707		1.7705	3.1081	2.5545	3.0709	2.5092	4.3996	4.7424	2.5566	3.1096	5.4053	5.1075	4.7399	4.3973	7.3933	6.7579	6.9866	6.2013	5.1253	5.4233
H14	2.1643	1.1001	2.7816	2.1645	4.2118	2.7827	5.2279	4.2134	6.6168	5.2175	3.0707	2.5089	1.7705		2.5545	3.1081	2.5092	3.0709	4.7424	4.3996	3.1096	2.5566	5.1075	5.4053	4.3973	4.7399	7.3933	6.9866	6.7579	6.2013	5.4233	5.1253
H15	2.1643	2.7816	1.1002	4.2118	2.1641	5.2275	2.7829	6.6231	4.2092	7.7340	3.0709	2.5092	3.1081	2.5545		1.7704	4.3988	4.7417	3.0709	2.5093	5.4090	5.1111	2.5529	3.1062	6.7403	6.9687	4.8959	4.7570	4.4143	8.6991	7.8818	7.6798
H16	2.1643	2.7816	1.1002	4.2118	2.1641	5.2275	2.7829	6.6231	4.2092	7.7340	2.5092	3.0709	2.5545	3.1081	1.7704		4.7417	4.3988	2.5093	3.0709	5.1111	5.4090	3.1062	2.5529	6.9687	6.7403	4.8959	4.4143	4.7570	8.6991	7.6798	7.8818
H17	2.7816	2.1643	4.2118	1.1002	5.2275	2.1641	6.6231	2.7829	7.7340	4.2092	3.1081	2.5545	3.0709	2.5092	4.3988	4.7417		1.7704	5.4090	5.1111	3.0709	2.5093	6.7403	6.9687	2.5529	3.1062	8.6991	7.8818	7.6798	4.8959	4.7570	4.4143
H18	2.7816	2.1643	4.2118	1.1002	5.2275	2.1641	6.6231	2.7829	7.7340	4.2092	2.5545	3.1081	2.5092	3.0709	4.7417	4.3988	1.7704		5.1111	5.4090	2.5093	3.0709	6.9687	6.7403	3.1062	2.5529	8.6991	7.6798	7.8818	4.8959	4.4143	4.7570
H19	2.7827	4.2129	2.1646	5.2282	1.1002	6.6235	2.1640	7.7459	2.7696	9.1066	2.5566	3.1096	4.3996	4.7424	3.0709	2.5093	5.4090	5.1111		1.7701	6.7447	6.9731	3.0682	2.5067	7.8656	7.6640	3.7779	2.5687	3.1211	9.9218	9.2162	9.3851
H20	2.7827	4.2129	2.1646	5.2282	1.1002	6.6235	2.1640	7.7459	2.7696	9.1066	3.1096	2.5566	4.7424	4.3996	2.5093	3.0709	5.1111	5.4090	1.7701		6.9731	6.7447	2.5067	3.0682	7.6640	7.8656	3.7779	3.1211	2.5687	9.9218	9.3851	9.2162
H21	4.2129	2.7827	5.2282	2.1646	6.6235	1.1002	7.7459	2.1640	9.1066	2.7696	4.3996	4.7424	2.5566	3.1096	5.4090	5.1111	3.0709	2.5093	6.7447	6.9731		1.7701	7.8656	7.6640	3.0682	2.5067	9.9218	9.2162	9.3851	3.7779	2.5687	3.1211
H22	4.2129	2.7827	5.2282	2.1646	6.6235	1.1002	7.7459	2.1640	9.1066	2.7696	4.7424	4.3996	3.1096	2.5566	5.1111	5.4090	2.5093	3.0709	6.9731	6.7447	1.7701		7.6640	7.8656	2.5067	3.0682	9.9218	9.3851	9.2162	3.7779	3.1211	2.5687
H23	4.2097	5.2247	2.7794	6.6198	2.1616	7.7418	1.0991	9.1104	2.1694	10.2675	4.7399	4.3973	5.4053	5.1075	2.5529	3.1062	6.7403	6.9687	3.0682	2.5067	7.8656	7.6640		1.7685	9.1951	9.3636	2.5168	3.0817	2.5213	11.2208	10.3850	10.2327
H24	4.2097	5.2247	2.7794	6.6198	2.1616	7.7418	1.0991	9.1104	2.1694	10.2675	4.3973	4.7399	5.1075	5.4053	3.1062	2.5529	6.9687	6.7403	2.5067	3.0682	7.6640	7.8656	1.7685		9.3636	9.1951	2.5168	2.5213	3.0817	11.2208	10.2327	10.3850
H25	5.2247	4.2097	6.6198	2.7794	7.7418	2.1616	9.1104	1.0991	10.2675	2.1694	5.4053	5.1075	4.7399	4.3973	6.7403	6.9687	2.5529	3.1062	7.8656	7.6640	3.0682	2.5067	9.1951	9.3636		1.7685	11.2208	10.3850	10.2327	2.5168	3.0817	2.5213
H26	5.2247	4.2097	6.6198	2.7794	7.7418	2.1616	9.1104	1.0991	10.2675	2.1694	5.1075	5.4053	4.3973	4.7399	6.9687	6.7403	3.1062	2.5529	7.6640	7.8656	2.5067	3.0682	9.3636	9.1951	1.7685		11.2208	10.2327	10.3850	2.5168	2.5213	3.0817
H27	6.0376	7.2890	4.7363	8.5836	3.5041	9.8434	2.1878	11.1348	1.0962	12.3891	6.2013	6.2013	7.3933	7.3933	4.8959	4.8959	8.6991	8.6991	3.7779	3.7779	9.9218	9.9218	2.5168	2.5168	11.2208	11.2208		1.7772	1.7772	13.2968	12.4744	12.4744
H28	5.2427	6.6379	4.2276	7.7590	2.7971	9.1275	2.1766	10.2956	1.0971	11.6384	5.1253	5.4233	6.7579	6.9866	4.7570	4.4143	7.8818	7.6798	2.5687	3.1211	9.2162	9.3851	3.0817	2.5213	10.3850	10.2327	1.7772		1.7755	12.4744	11.7295	11.8631
H29	5.2427	6.6379	4.2276	7.7590	2.7971	9.1275	2.1766	10.2956	1.0971	11.6384	5.4233	5.1253	6.9866	6.7579	4.4143	4.7570	7.6798	7.8818	3.1211	2.5687	9.3851	9.2162	2.5213	3.0817	10.2327	10.3850	1.7772	1.7755		12.4744	11.8631	11.7295
H30	7.2890	6.0376	8.5836	4.7363	9.8434	3.5041	11.1348	2.1878	12.3891	1.0962	7.3933	7.3933	6.2013	6.2013	8.6991	8.6991	4.8959	4.8959	9.9218	9.9218	3.7779	3.7779	11.2208	11.2208	2.5168	2.5168	13.2968	12.4744	12.4744		1.7772	1.7772
H31	6.6379	5.2427	7.7590	4.2276	9.1275	2.7971	10.2956	2.1766	11.6384	1.0971	6.7579	6.9866	5.1253	5.4233	7.8818	7.6798	4.7570	4.4143	9.2162	9.3851	2.5687	3.1211	10.3850	10.2327	3.0817	2.5213	12.4744	11.7295	11.8631	1.7772		1.7755
H32	6.6379	5.2427	7.7590	4.2276	9.1275	2.7971	10.2956	2.1766	11.6384	1.0971	6.9866	6.7579	5.4233	5.1253	7.6798	7.8818	4.4143	4.7570	9.3851	9.2162	3.1211	2.5687	10.2327	10.3850	2.5213	3.0817	12.4744	11.8631	11.7295	1.7772	1.7755

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.532	C1	C2	H13	109.241
C1	C2	H14	109.241	C1	C3	C5	112.579
C1	C3	H15	109.246	C1	C3	H16	109.246
C2	C1	C3	112.532	C2	C1	H11	109.241
C2	C1	H12	109.241	C2	C4	C6	112.579
C2	C4	H17	109.246	C2	C4	H18	109.246
C3	C1	H11	109.265	C3	C1	H12	109.265
C3	C5	C7	112.614	C3	C5	H19	109.276
C3	C5	H20	109.276	C4	C2	H13	109.265
C4	C2	H14	109.265	C4	C6	C8	112.614
C4	C6	H21	109.276	C4	C6	H22	109.276
C5	C3	H15	109.241	C5	C3	H16	109.241
C5	C7	C9	111.957	C5	C7	H23	109.083
C5	C7	H24	109.083	C6	C4	H17	109.241
C6	C4	H18	109.241	C6	C8	C10	111.957
C6	C8	H25	109.083	C6	C8	H26	109.083
C7	C5	H19	109.208	C7	C5	H20	109.208
C7	C9	H27	111.366	C7	C9	H28	110.420
C7	C9	H29	110.420	C8	C6	H21	109.208
C8	C6	H22	109.208	C8	C10	H30	111.366
C8	C10	H31	110.420	C8	C10	H32	110.420
C9	C7	H23	109.735	C9	C7	H24	109.735
C10	C8	H25	109.735	C10	C8	H26	109.735
H11	C1	H12	107.153	H13	C2	H14	107.153
H15	C3	H16	107.141	H17	C4	H18	107.141
H19	C5	H20	107.106	H21	C6	H22	107.106
H23	C7	H24	107.122	H25	C8	H26	107.122
H27	C9	H28	108.250	H27	C9	H29	108.250
H28	C9	H29	108.032	H30	C10	H31	108.250
H30	C10	H32	108.250	H31	C10	H32	108.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.421
3	C	-0.421
4	C	-0.421
5	C	-0.414
6	C	-0.414
7	C	-0.441
8	C	-0.441
9	C	-0.627
10	C	-0.627
11	H	0.211
12	H	0.211
13	H	0.211
14	H	0.211
15	H	0.210
16	H	0.210
17	H	0.210
18	H	0.210
19	H	0.210
20	H	0.210
21	H	0.210
22	H	0.210
23	H	0.214
24	H	0.214
25	H	0.214
26	H	0.214
27	H	0.212
28	H	0.211
29	H	0.211
30	H	0.212
31	H	0.211
32	H	0.211

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	-68.279	0.099	0.000
y	0.099	-69.054	0.000
z	0.000	0.000	-66.904

Traceless
	x	y	z
x	-0.301	0.099	0.000
y	0.099	-1.463	0.000
z	0.000	0.000	1.763

Polar
3z²-r²	3.527
x²-y²	0.775
xy	0.099
xz	0.000
yz	0.000

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

	x	y	z
x	15.157	-2.681	0.000
y	-2.681	17.764	0.000
z	0.000	0.000	13.227

<r²> (average value of r²) Å²

<r²>	1257.761
(<r²>)^1/2	35.465

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: PBE1PBE/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 C10H22 (Decane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)