CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-386.947877
Energy at 298.15K	-386.971855
HF Energy	-386.947877
Nuclear repulsion energy	515.800767

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3751	3063	0.00
2	A_g	3607	2945	0.00
3	A_g	3605	2943	0.00
4	A_g	3602	2941	0.00
5	A_g	3601	2941	0.00
6	A_g	3567	2913	0.00
7	A_g	1853	1513	0.00
8	A_g	1847	1508	0.00
9	A_g	1835	1498	0.00
10	A_g	1826	1491	0.00
11	A_g	1825	1490	0.00
12	A_g	1763	1439	0.00
13	A_g	1746	1426	0.00
14	A_g	1716	1401	0.00
15	A_g	1632	1333	0.00
16	A_g	1523	1244	0.00
17	A_g	1359	1109	0.00
18	A_g	1266	1033	0.00
19	A_g	1264	1032	0.00
20	A_g	1239	1012	0.00
21	A_g	1211	989	0.00
22	A_g	1068	872	0.00
23	A_g	565	461	0.00
24	A_g	407	333	0.00
25	A_g	250	204	0.00
26	A_g	151	124	0.00
27	A_u	3752	3063	8.30
28	A_u	3732	3047	26.81
29	A_u	3725	3042	1.73
30	A_u	3717	3035	0.23
31	A_u	3711	3030	0.02
32	A_u	1839	1501	3.61
33	A_u	1578	1288	0.00
34	A_u	1572	1283	0.11
35	A_u	1537	1255	0.00
36	A_u	1464	1196	0.12
37	A_u	1247	1018	0.13
38	A_u	1103	901	0.50
39	A_u	950	776	0.75
40	A_u	858	701	1.40
41	A_u	835	682	8.28
42	A_u	254	207	0.00
43	A_u	161	131	0.00
44	A_u	135	110	0.00
45	A_u	55	45	0.00
46	A_u	34	27	0.00
47	B_g	3752	3063	0.00
48	B_g	3729	3045	0.00
49	B_g	3721	3038	0.00
50	B_g	3713	3032	0.00
51	B_g	3710	3029	0.00
52	B_g	1839	1501	0.00
53	B_g	1579	1289	0.00
54	B_g	1569	1281	0.00
55	B_g	1561	1274	0.00
56	B_g	1502	1227	0.00
57	B_g	1440	1176	0.00
58	B_g	1181	965	0.00
59	B_g	1023	835	0.00
60	B_g	893	730	0.00
61	B_g	841	687	0.00
62	B_g	253	207	0.00
63	B_g	171	140	0.00
64	B_g	113	92	0.00
65	B_g	83	68	0.00
66	B_u	3751	3063	4.50
67	B_u	3608	2946	36.13
68	B_u	3606	2945	0.01
69	B_u	3604	2942	0.01
70	B_u	3602	2941	0.01
71	B_u	3567	2913	5.57
72	B_u	1854	1514	0.12
73	B_u	1851	1511	0.43
74	B_u	1841	1503	0.27
75	B_u	1829	1493	0.21
76	B_u	1824	1489	0.75
77	B_u	1755	1433	0.02
78	B_u	1737	1418	1.29
79	B_u	1680	1372	3.77
80	B_u	1578	1288	7.46
81	B_u	1471	1201	36.62
82	B_u	1325	1082	1.12
83	B_u	1267	1035	0.01
84	B_u	1247	1018	0.03
85	B_u	1186	969	0.09
86	B_u	1077	879	2.53
87	B_u	535	437	0.04
88	B_u	449	367	0.13
89	B_u	273	223	0.05
90	B_u	59	48	0.01

Unscaled Zero Point Vibrational Energy (zpe) 79791.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 65149.8 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 HF/STO-3G

A	B	C
0.28144	0.00837	0.00825

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.772	0.000
C2	-0.000	-0.772	0.000
C3	-1.428	1.362	0.000
C4	1.428	-1.362	0.000
C5	-1.428	2.907	0.000
C6	1.428	-2.907	0.000
C7	-2.856	3.497	0.000
C8	2.856	-3.497	0.000
C9	-2.857	5.038	0.000
C10	2.857	-5.038	0.000
H11	0.537	1.132	0.876
H12	0.537	1.132	-0.876
H13	-0.537	-1.132	0.876
H14	-0.537	-1.132	-0.876
H15	-1.965	1.003	-0.876
H16	-1.965	1.003	0.876
H17	1.965	-1.003	-0.876
H18	1.965	-1.003	0.876
H19	-0.891	3.267	0.876
H20	-0.891	3.267	-0.876
H21	0.891	-3.267	0.876
H22	0.891	-3.267	-0.876
H23	-3.393	3.137	-0.876
H24	-3.393	3.137	0.876
H25	3.393	-3.137	-0.876
H26	3.393	-3.137	0.876
H27	-3.873	5.420	0.000
H28	-2.349	5.423	0.880
H29	-2.349	5.423	-0.880
H30	3.873	-5.420	0.000
H31	2.349	-5.423	0.880
H32	2.349	-5.423	-0.880

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		1.5449	1.5450	2.5682	2.5683	3.9469	3.9472	5.1366	5.1339	6.4749	1.0884	1.0884	2.1638	2.1638	2.1640	2.1640	2.7894	2.7894	2.7899	2.7899	4.2282	4.2282	4.2279	4.2279	5.2505	5.2505	6.0503	5.2838	5.2838	7.3044	6.6839	6.6839
C2	1.5449		2.5682	1.5450	3.9469	2.5683	5.1366	3.9472	6.4749	5.1339	2.1638	2.1638	1.0884	1.0884	2.7894	2.7894	2.1640	2.1640	4.2282	4.2282	2.7899	2.7899	5.2505	5.2505	4.2279	4.2279	7.3044	6.6839	6.6839	6.0503	5.2838	5.2838
C3	1.5450	2.5682		3.9471	1.5449	5.1365	2.5684	6.4780	3.9438	7.7022	2.1639	2.1639	2.7893	2.7893	1.0884	1.0884	4.2279	4.2279	2.1642	2.1642	5.2511	5.2511	2.7894	2.7894	6.6527	6.6527	4.7380	4.2558	4.2558	8.6086	7.8152	7.8152
C4	2.5682	1.5450	3.9471		5.1365	1.5449	6.4780	2.5684	7.7022	3.9438	2.7893	2.7893	2.1639	2.1639	4.2279	4.2279	1.0884	1.0884	5.2511	5.2511	2.1642	2.1642	6.6527	6.6527	2.7894	2.7894	8.6086	7.8152	7.8152	4.7380	4.2558	4.2558
C5	2.5683	3.9469	1.5449	5.1365		6.4778	1.5451	7.7049	2.5656	9.0270	2.7894	2.7894	4.2277	4.2277	2.1638	2.1638	5.2507	5.2507	1.0884	1.0884	6.6531	6.6531	2.1639	2.1639	7.7813	7.7813	3.5066	2.8198	2.8198	9.8718	9.1885	9.1885
C6	3.9469	2.5683	5.1365	1.5449	6.4778		7.7049	1.5451	9.0270	2.5656	4.2277	4.2277	2.7894	2.7894	5.2507	5.2507	2.1638	2.1638	6.6531	6.6531	1.0884	1.0884	7.7813	7.7813	2.1639	2.1639	9.8718	9.1885	9.1885	3.5066	2.8198	2.8198
C7	3.9472	5.1366	2.5684	6.4780	1.5451	7.7049		9.0301	1.5412	10.2705	4.2280	4.2280	5.2506	5.2506	2.7894	2.7894	6.6529	6.6529	2.1636	2.1636	7.7819	7.7819	1.0885	1.0885	9.1562	9.1562	2.1759	2.1772	2.1772	11.1715	10.3649	10.3649
C8	5.1366	3.9472	6.4780	2.5684	7.7049	1.5451	9.0301		10.2705	1.5412	5.2506	5.2506	4.2280	4.2280	6.6529	6.6529	2.7894	2.7894	7.7819	7.7819	2.1636	2.1636	9.1562	9.1562	1.0885	1.0885	11.1715	10.3649	10.3649	2.1759	2.1772	2.1772
C9	5.1339	6.4749	3.9438	7.7022	2.5656	9.0270	1.5412	10.2705		11.5834	5.2484	5.2484	6.6494	6.6494	4.2244	4.2244	7.7790	7.7790	2.7871	2.7871	9.1536	9.1536	2.1605	2.1605	10.3281	10.3281	1.0860	1.0860	1.0860	12.4368	11.7178	11.7178
C10	6.4749	5.1339	7.7022	3.9438	9.0270	2.5656	10.2705	1.5412	11.5834		6.6494	6.6494	5.2484	5.2484	7.7790	7.7790	4.2244	4.2244	9.1536	9.1536	2.7871	2.7871	10.3281	10.3281	2.1605	2.1605	12.4368	11.7178	11.7178	1.0860	1.0860	1.0860
H11	1.0884	2.1638	2.1639	2.7893	2.7894	4.2277	4.2280	5.2506	5.2484	6.6494		1.7511	2.5059	3.0572	3.0573	2.5062	3.1085	2.5683	2.5689	3.1089	4.4131	4.7478	4.7476	4.4128	5.4268	5.1364	6.2139	5.1715	5.4612	7.4046	6.8006	7.0234
H12	1.0884	2.1638	2.1639	2.7893	2.7894	4.2277	4.2280	5.2506	5.2484	6.6494	1.7511		3.0572	2.5059	2.5062	3.0573	2.5683	3.1085	3.1089	2.5689	4.7478	4.4131	4.4128	4.7476	5.1364	5.4268	6.2139	5.4612	5.1715	7.4046	7.0234	6.8006
H13	2.1638	1.0884	2.7893	2.1639	4.2277	2.7894	5.2506	4.2280	6.6494	5.2484	2.5059	3.0572		1.7511	3.1085	2.5683	3.0573	2.5062	4.4131	4.7478	2.5689	3.1089	5.4268	5.1364	4.7476	4.4128	7.4046	6.8006	7.0234	6.2139	5.1715	5.4612
H14	2.1638	1.0884	2.7893	2.1639	4.2277	2.7894	5.2506	4.2280	6.6494	5.2484	3.0572	2.5059	1.7511		2.5683	3.1085	2.5062	3.0573	4.7478	4.4131	3.1089	2.5689	5.1364	5.4268	4.4128	4.7476	7.4046	7.0234	6.8006	6.2139	5.4612	5.1715
H15	2.1640	2.7894	1.0884	4.2279	2.1638	5.2507	2.7894	6.6529	4.2244	7.7790	3.0573	2.5062	3.1085	2.5683		1.7511	4.4130	4.7477	3.0574	2.5063	5.4274	5.1371	2.5682	3.1084	6.7718	6.9946	4.8910	4.7713	4.4368	8.7244	7.9363	7.7398
H16	2.1640	2.7894	1.0884	4.2279	2.1638	5.2507	2.7894	6.6529	4.2244	7.7790	2.5062	3.0573	2.5683	3.1085	1.7511		4.7477	4.4130	2.5063	3.0574	5.1371	5.4274	3.1084	2.5682	6.9946	6.7718	4.8910	4.4368	4.7713	8.7244	7.7398	7.9363
H17	2.7894	2.1640	4.2279	1.0884	5.2507	2.1638	6.6529	2.7894	7.7790	4.2244	3.1085	2.5683	3.0573	2.5062	4.4130	4.7477		1.7511	5.4274	5.1371	3.0574	2.5063	6.7718	6.9946	2.5682	3.1084	8.7244	7.9363	7.7398	4.8910	4.7713	4.4368
H18	2.7894	2.1640	4.2279	1.0884	5.2507	2.1638	6.6529	2.7894	7.7790	4.2244	2.5683	3.1085	2.5062	3.0573	4.7477	4.4130	1.7511		5.1371	5.4274	2.5063	3.0574	6.9946	6.7718	3.1084	2.5682	8.7244	7.7398	7.9363	4.8910	4.4368	4.7713
H19	2.7899	4.2282	2.1642	5.2511	1.0884	6.6531	2.1636	7.7819	2.7871	9.1536	2.5689	3.1089	4.4131	4.7478	3.0574	2.5063	5.4274	5.1371		1.7511	6.7727	6.9954	3.0571	2.5058	7.9018	7.7053	3.7813	2.6027	3.1392	9.9467	9.2743	9.4389
H20	2.7899	4.2282	2.1642	5.2511	1.0884	6.6531	2.1636	7.7819	2.7871	9.1536	3.1089	2.5689	4.7478	4.4131	2.5063	3.0574	5.1371	5.4274	1.7511		6.9954	6.7727	2.5058	3.0571	7.7053	7.9018	3.7813	3.1392	2.6027	9.9467	9.4389	9.2743
H21	4.2282	2.7899	5.2511	2.1642	6.6531	1.0884	7.7819	2.1636	9.1536	2.7871	4.4131	4.7478	2.5689	3.1089	5.4274	5.1371	3.0574	2.5063	6.7727	6.9954		1.7511	7.9018	7.7053	3.0571	2.5058	9.9467	9.2743	9.4389	3.7813	2.6027	3.1392
H22	4.2282	2.7899	5.2511	2.1642	6.6531	1.0884	7.7819	2.1636	9.1536	2.7871	4.7478	4.4131	3.1089	2.5689	5.1371	5.4274	2.5063	3.0574	6.9954	6.7727	1.7511		7.7053	7.9018	2.5058	3.0571	9.9467	9.4389	9.2743	3.7813	3.1392	2.6027
H23	4.2279	5.2505	2.7894	6.6527	2.1639	7.7813	1.0885	9.1562	2.1605	10.3281	4.7476	4.4128	5.4268	5.1364	2.5682	3.1084	6.7718	6.9946	3.0571	2.5058	7.9018	7.7053		1.7513	9.2430	9.4074	2.4919	3.0652	2.5129	11.2608	10.4563	10.3080
H24	4.2279	5.2505	2.7894	6.6527	2.1639	7.7813	1.0885	9.1562	2.1605	10.3281	4.4128	4.7476	5.1364	5.4268	3.1084	2.5682	6.9946	6.7718	2.5058	3.0571	7.7053	7.9018	1.7513		9.4074	9.2430	2.4919	2.5129	3.0652	11.2608	10.3080	10.4563
H25	5.2505	4.2279	6.6527	2.7894	7.7813	2.1639	9.1562	1.0885	10.3281	2.1605	5.4268	5.1364	4.7476	4.4128	6.7718	6.9946	2.5682	3.1084	7.9018	7.7053	3.0571	2.5058	9.2430	9.4074		1.7513	11.2608	10.4563	10.3080	2.4919	3.0652	2.5129
H26	5.2505	4.2279	6.6527	2.7894	7.7813	2.1639	9.1562	1.0885	10.3281	2.1605	5.1364	5.4268	4.4128	4.7476	6.9946	6.7718	3.1084	2.5682	7.7053	7.9018	2.5058	3.0571	9.4074	9.2430	1.7513		11.2608	10.3080	10.4563	2.4919	2.5129	3.0652
H27	6.0503	7.3044	4.7380	8.6086	3.5066	9.8718	2.1759	11.1715	1.0860	12.4368	6.2139	6.2139	7.4046	7.4046	4.8910	4.8910	8.7244	8.7244	3.7813	3.7813	9.9467	9.9467	2.4919	2.4919	11.2608	11.2608		1.7598	1.7598	13.3241	12.5327	12.5327
H28	5.2838	6.6839	4.2558	7.8152	2.8198	9.1885	2.1772	10.3649	1.0860	11.7178	5.1715	5.4612	6.8006	7.0234	4.7713	4.4368	7.9363	7.7398	2.6027	3.1392	9.2743	9.4389	3.0652	2.5129	10.4563	10.3080	1.7598		1.7590	12.5327	11.8197	11.9499
H29	5.2838	6.6839	4.2558	7.8152	2.8198	9.1885	2.1772	10.3649	1.0860	11.7178	5.4612	5.1715	7.0234	6.8006	4.4368	4.7713	7.7398	7.9363	3.1392	2.6027	9.4389	9.2743	2.5129	3.0652	10.3080	10.4563	1.7598	1.7590		12.5327	11.9499	11.8197
H30	7.3044	6.0503	8.6086	4.7380	9.8718	3.5066	11.1715	2.1759	12.4368	1.0860	7.4046	7.4046	6.2139	6.2139	8.7244	8.7244	4.8910	4.8910	9.9467	9.9467	3.7813	3.7813	11.2608	11.2608	2.4919	2.4919	13.3241	12.5327	12.5327		1.7598	1.7598
H31	6.6839	5.2838	7.8152	4.2558	9.1885	2.8198	10.3649	2.1772	11.7178	1.0860	6.8006	7.0234	5.1715	5.4612	7.9363	7.7398	4.7713	4.4368	9.2743	9.4389	2.6027	3.1392	10.4563	10.3080	3.0652	2.5129	12.5327	11.8197	11.9499	1.7598		1.7590
H32	6.6839	5.2838	7.8152	4.2558	9.1885	2.8198	10.3649	2.1772	11.7178	1.0860	7.0234	6.8006	5.4612	5.1715	7.7398	7.9363	4.4368	4.7713	9.4389	9.2743	3.1392	2.6027	10.3080	10.4563	2.5129	3.0652	12.5327	11.9499	11.8197	1.7598	1.7590

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.436	C1	C2	H13	109.284
C1	C2	H14	109.284	C1	C3	C5	112.437
C1	C3	H15	109.290	C1	C3	H16	109.290
C2	C1	C3	112.436	C2	C1	H11	109.284
C2	C1	H12	109.284	C2	C4	C6	112.437
C2	C4	H17	109.290	C2	C4	H18	109.290
C3	C1	H11	109.287	C3	C1	H12	109.287
C3	C5	C7	112.439	C3	C5	H19	109.311
C3	C5	H20	109.311	C4	C2	H13	109.287
C4	C2	H14	109.287	C4	C6	C8	112.439
C4	C6	H21	109.311	C4	C6	H22	109.311
C5	C3	H15	109.282	C5	C3	H16	109.282
C5	C7	C9	112.464	C5	C7	H23	109.278
C5	C7	H24	109.278	C6	C4	H17	109.282
C6	C4	H18	109.282	C6	C8	C10	112.464
C6	C8	H25	109.278	C6	C8	H26	109.278
C7	C5	H19	109.260	C7	C5	H20	109.260
C7	C9	H27	110.634	C7	C9	H28	110.740
C7	C9	H29	110.740	C8	C6	H21	109.260
C8	C6	H22	109.260	C8	C10	H30	110.634
C8	C10	H31	110.740	C8	C10	H32	110.740
C9	C7	H23	109.277	C9	C7	H24	109.277
C10	C8	H25	109.277	C10	C8	H26	109.277
H11	C1	H12	107.118	H13	C2	H14	107.118
H15	C3	H16	107.116	H17	C4	H18	107.116
H19	C5	H20	107.116	H21	C6	H22	107.116
H23	C7	H24	107.120	H25	C8	H26	107.120
H27	C9	H28	108.231	H27	C9	H29	108.231
H28	C9	H29	108.169	H30	C10	H31	108.231
H30	C10	H32	108.231	H31	C10	H32	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.098
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	C	-0.095
8	C	-0.095
9	C	-0.178
10	C	-0.178
11	H	0.049
12	H	0.049
13	H	0.049
14	H	0.049
15	H	0.049
16	H	0.049
17	H	0.049
18	H	0.049
19	H	0.049
20	H	0.049
21	H	0.049
22	H	0.049
23	H	0.051
24	H	0.051
25	H	0.051
26	H	0.051
27	H	0.057
28	H	0.056
29	H	0.056
30	H	0.057
31	H	0.056
32	H	0.056

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	-65.050	0.511	0.000
y	0.511	-66.160	0.000
z	0.000	0.000	-63.722

Traceless
	x	y	z
x	-0.109	0.511	0.000
y	0.511	-1.773	0.000
z	0.000	0.000	1.882

Polar
3z²-r²	3.765
x²-y²	1.110
xy	0.511
xz	0.000
yz	0.000

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

	x	y	z
x	8.063	-1.190	0.000
y	-1.190	9.154	0.000
z	0.000	0.000	7.310

<r²> (average value of r²) Å²

<r²>	1268.409
(<r²>)^1/2	35.615

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)