CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-391.542549
Energy at 298.15K	-391.566871
HF Energy	-391.542549
Nuclear repulsion energy	518.446757

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	2925	0.00
2	A_g	3172	2868	0.00
3	A_g	3165	2862	0.00
4	A_g	3159	2857	0.00
5	A_g	3154	2852	0.00
6	A_g	3149	2847	0.00
7	A_g	1633	1476	0.00
8	A_g	1623	1468	0.00
9	A_g	1615	1460	0.00
10	A_g	1613	1458	0.00
11	A_g	1609	1455	0.00
12	A_g	1554	1405	0.00
13	A_g	1546	1398	0.00
14	A_g	1534	1387	0.00
15	A_g	1474	1333	0.00
16	A_g	1386	1254	0.00
17	A_g	1244	1125	0.00
18	A_g	1137	1028	0.00
19	A_g	1136	1028	0.00
20	A_g	1112	1005	0.00
21	A_g	1078	975	0.00
22	A_g	953	862	0.00
23	A_g	538	487	0.00
24	A_g	387	350	0.00
25	A_g	235	213	0.00
26	A_g	144	130	0.00
27	A_u	3235	2925	283.54
28	A_u	3218	2909	188.61
29	A_u	3197	2891	6.23
30	A_u	3178	2874	0.00
31	A_u	3169	2865	0.06
32	A_u	1619	1464	13.08
33	A_u	1450	1311	0.07
34	A_u	1440	1302	0.92
35	A_u	1400	1266	0.32
36	A_u	1328	1201	0.02
37	A_u	1124	1017	0.03
38	A_u	999	904	0.19
39	A_u	864	781	0.33
40	A_u	788	712	0.69
41	A_u	777	703	3.27
42	A_u	262	237	0.00
43	A_u	161	145	0.00
44	A_u	137	124	0.01
45	A_u	53	48	0.00
46	A_u	34	31	0.00
47	B_g	3234	2925	0.00
48	B_g	3208	2900	0.00
49	B_g	3187	2882	0.00
50	B_g	3171	2868	0.00
51	B_g	3169	2866	0.00
52	B_g	1619	1464	0.00
53	B_g	1451	1312	0.00
54	B_g	1434	1296	0.00
55	B_g	1428	1291	0.00
56	B_g	1364	1233	0.00
57	B_g	1308	1183	0.00
58	B_g	1068	966	0.00
59	B_g	928	839	0.00
60	B_g	815	737	0.00
61	B_g	778	704	0.00
62	B_g	261	236	0.00
63	B_g	175	158	0.00
64	B_g	107	97	0.00
65	B_g	84	76	0.00
66	B_u	3235	2925	134.81
67	B_u	3172	2868	62.84
68	B_u	3168	2865	351.50
69	B_u	3161	2858	7.58
70	B_u	3153	2851	3.19
71	B_u	3149	2848	1.53
72	B_u	1636	1479	10.56
73	B_u	1629	1473	1.67
74	B_u	1618	1463	1.09
75	B_u	1612	1457	0.91
76	B_u	1609	1455	0.16
77	B_u	1551	1402	1.19
78	B_u	1544	1396	4.17
79	B_u	1509	1365	0.80
80	B_u	1432	1294	1.53
81	B_u	1340	1211	2.79
82	B_u	1201	1086	2.59
83	B_u	1139	1030	0.19
84	B_u	1114	1007	0.45
85	B_u	1053	952	0.01
86	B_u	965	873	2.26
87	B_u	510	461	0.01
88	B_u	425	385	0.13
89	B_u	260	235	0.00
90	B_u	56	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70523.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 63767.0 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 HF/6-31+G**

A	B	C
0.28634	0.00845	0.00833

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

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

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	-1.404	1.372	0.000
C4	1.404	-1.372	0.000
C5	-1.404	2.901	0.000
C6	1.404	-2.901	0.000
C7	-2.807	3.509	0.000
C8	2.807	-3.509	0.000
C9	-2.799	5.037	0.000
C10	2.799	-5.037	0.000
H11	0.546	1.124	0.872
H12	0.546	1.124	-0.872
H13	-0.546	-1.124	0.872
H14	-0.546	-1.124	-0.872
H15	-1.950	1.013	-0.872
H16	-1.950	1.013	0.872
H17	1.950	-1.013	-0.872
H18	1.950	-1.013	0.872
H19	-0.858	3.261	0.872
H20	-0.858	3.261	-0.872
H21	0.858	-3.261	0.872
H22	0.858	-3.261	-0.872
H23	-3.354	3.152	-0.871
H24	-3.354	3.152	0.871
H25	3.354	-3.152	-0.871
H26	3.354	-3.152	0.871
H27	-3.809	5.437	0.000
H28	-2.289	5.426	0.877
H29	-2.289	5.426	-0.877
H30	3.809	-5.437	0.000
H31	2.289	-5.426	0.877
H32	2.289	-5.426	-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		1.5295	1.5295	2.5563	2.5563	3.9253	3.9257	5.1130	5.1073	6.4413	1.0895	1.0895	2.1505	2.1505	2.1506	2.1506	2.7788	2.7788	2.7799	2.7799	4.2075	4.2075	4.2078	4.2078	5.2292	5.2292	6.0277	5.2667	5.2667	7.2775	6.6585	6.6585
C2	1.5295		2.5563	1.5295	3.9253	2.5563	5.1130	3.9257	6.4413	5.1073	2.1505	2.1505	1.0895	1.0895	2.7788	2.7788	2.1506	2.1506	4.2075	4.2075	2.7799	2.7799	5.2292	5.2292	4.2078	4.2078	7.2775	6.6585	6.6585	6.0277	5.2667	5.2667
C3	1.5295	2.5563		3.9253	1.5294	5.1125	2.5567	6.4460	3.9217	7.6635	2.1505	2.1505	2.7787	2.7787	1.0895	1.0895	4.2064	4.2064	2.1512	2.1512	5.2285	5.2285	2.7803	2.7803	6.6222	6.6222	4.7231	4.2417	4.2417	8.5745	7.7856	7.7856
C4	2.5563	1.5295	3.9253		5.1125	1.5294	6.4460	2.5567	7.6635	3.9217	2.7787	2.7787	2.1505	2.1505	4.2064	4.2064	1.0895	1.0895	5.2285	5.2285	2.1512	2.1512	6.6222	6.6222	2.7803	2.7803	8.5745	7.7856	7.7856	4.7231	4.2417	4.2417
C5	2.5563	3.9253	1.5294	5.1125		6.4456	1.5294	7.6692	2.5510	8.9817	2.7788	2.7788	4.2063	4.2063	2.1503	2.1503	5.2274	5.2274	1.0896	1.0896	6.6217	6.6217	2.1505	2.1505	7.7478	7.7478	3.4947	2.8159	2.8159	9.8329	9.1513	9.1513
C6	3.9253	2.5563	5.1125	1.5294	6.4456		7.6692	1.5294	8.9817	2.5510	4.2063	4.2063	2.7788	2.7788	5.2274	5.2274	2.1503	2.1503	6.6217	6.6217	1.0896	1.0896	7.7478	7.7478	2.1505	2.1505	9.8329	9.1513	9.1513	3.4947	2.8159	2.8159
C7	3.9257	5.1130	2.5567	6.4460	1.5294	7.6692		8.9871	1.5282	10.2203	4.2066	4.2066	5.2278	5.2278	2.7792	2.7792	6.6209	6.6209	2.1496	2.1496	7.7475	7.7475	1.0887	1.0887	9.1147	9.1147	2.1725	2.1715	2.1715	11.1261	10.3233	10.3233
C8	5.1130	3.9257	6.4460	2.5567	7.6692	1.5294	8.9871		10.2203	1.5282	5.2278	5.2278	4.2066	4.2066	6.6209	6.6209	2.7792	2.7792	7.7475	7.7475	2.1496	2.1496	9.1147	9.1147	1.0887	1.0887	11.1261	10.3233	10.3233	2.1725	2.1715	2.1715
C9	5.1073	6.4413	3.9217	7.6635	2.5510	8.9817	1.5282	10.2203		11.5244	5.2214	5.2214	6.6170	6.6170	4.2040	4.2040	7.7401	7.7401	2.7712	2.7712	9.1097	9.1097	2.1498	2.1498	10.2793	10.2793	1.0861	1.0869	1.0869	12.3835	11.6674	11.6674
C10	6.4413	5.1073	7.6635	3.9217	8.9817	2.5510	10.2203	1.5282	11.5244		6.6170	6.6170	5.2214	5.2214	7.7401	7.7401	4.2040	4.2040	9.1097	9.1097	2.7712	2.7712	10.2793	10.2793	2.1498	2.1498	12.3835	11.6674	11.6674	1.0861	1.0869	1.0869
H11	1.0895	2.1505	2.1505	2.7787	2.7788	4.2063	4.2066	5.2278	5.2214	6.6170		1.7432	2.4991	3.0470	3.0470	2.4991	3.0941	2.5563	2.5575	3.0951	4.3958	4.7289	4.7289	4.3961	5.4034	5.1147	6.1909	5.1526	5.4414	7.3783	6.7777	6.9997
H12	1.0895	2.1505	2.1505	2.7787	2.7788	4.2063	4.2066	5.2278	5.2214	6.6170	1.7432		3.0470	2.4991	2.4991	3.0470	2.5563	3.0941	3.0951	2.5575	4.7289	4.3958	4.3961	4.7289	5.1147	5.4034	6.1909	5.4414	5.1526	7.3783	6.9997	6.7777
H13	2.1505	1.0895	2.7787	2.1505	4.2063	2.7788	5.2278	4.2066	6.6170	5.2214	2.4991	3.0470		1.7432	3.0941	2.5563	3.0470	2.4991	4.3958	4.7289	2.5575	3.0951	5.4034	5.1147	4.7289	4.3961	7.3783	6.7777	6.9997	6.1909	5.1526	5.4414
H14	2.1505	1.0895	2.7787	2.1505	4.2063	2.7788	5.2278	4.2066	6.6170	5.2214	3.0470	2.4991	1.7432		2.5563	3.0941	2.4991	3.0470	4.7289	4.3958	3.0951	2.5575	5.1147	5.4034	4.3961	4.7289	7.3783	6.9997	6.7777	6.1909	5.4414	5.1526
H15	2.1506	2.7788	1.0895	4.2064	2.1503	5.2274	2.7792	6.6209	4.2040	7.7401	3.0470	2.4991	3.0941	2.5563		1.7432	4.3949	4.7280	3.0474	2.4996	5.4027	5.1138	2.5583	3.0955	6.7435	6.9650	4.8770	4.7594	4.4264	8.6901	7.9049	7.7089
H16	2.1506	2.7788	1.0895	4.2064	2.1503	5.2274	2.7792	6.6209	4.2040	7.7401	2.4991	3.0470	2.5563	3.0941	1.7432		4.7280	4.3949	2.4996	3.0474	5.1138	5.4027	3.0955	2.5583	6.9650	6.7435	4.8770	4.4264	4.7594	8.6901	7.7089	7.9049
H17	2.7788	2.1506	4.2064	1.0895	5.2274	2.1503	6.6209	2.7792	7.7401	4.2040	3.0941	2.5563	3.0470	2.4991	4.3949	4.7280		1.7432	5.4027	5.1138	3.0474	2.4996	6.7435	6.9650	2.5583	3.0955	8.6901	7.9049	7.7089	4.8770	4.7594	4.4264
H18	2.7788	2.1506	4.2064	1.0895	5.2274	2.1503	6.6209	2.7792	7.7401	4.2040	2.5563	3.0941	2.4991	3.0470	4.7280	4.3949	1.7432		5.1138	5.4027	2.4996	3.0474	6.9650	6.7435	3.0955	2.5583	8.6901	7.7089	7.9049	4.8770	4.4264	4.7594
H19	2.7799	4.2075	2.1512	5.2285	1.0896	6.6217	2.1496	7.7475	2.7712	9.1097	2.5575	3.0951	4.3958	4.7289	3.0474	2.4996	5.4027	5.1138		1.7432	6.7441	6.9657	3.0461	2.4984	7.8676	7.6722	3.7681	2.5952	3.1295	9.9089	9.2396	9.4037
H20	2.7799	4.2075	2.1512	5.2285	1.0896	6.6217	2.1496	7.7475	2.7712	9.1097	3.0951	2.5575	4.7289	4.3958	2.4996	3.0474	5.1138	5.4027	1.7432		6.9657	6.7441	2.4984	3.0461	7.6722	7.8676	3.7681	3.1295	2.5952	9.9089	9.4037	9.2396
H21	4.2075	2.7799	5.2285	2.1512	6.6217	1.0896	7.7475	2.1496	9.1097	2.7712	4.3958	4.7289	2.5575	3.0951	5.4027	5.1138	3.0474	2.4996	6.7441	6.9657		1.7432	7.8676	7.6722	3.0461	2.4984	9.9089	9.2396	9.4037	3.7681	2.5952	3.1295
H22	4.2075	2.7799	5.2285	2.1512	6.6217	1.0896	7.7475	2.1496	9.1097	2.7712	4.7289	4.3958	3.0951	2.5575	5.1138	5.4027	2.4996	3.0474	6.9657	6.7441	1.7432		7.6722	7.8676	2.4984	3.0461	9.9089	9.4037	9.2396	3.7681	3.1295	2.5952
H23	4.2078	5.2292	2.7803	6.6222	2.1505	7.7478	1.0887	9.1147	2.1498	10.2793	4.7289	4.3961	5.4034	5.1147	2.5583	3.0955	6.7435	6.9650	3.0461	2.4984	7.8676	7.6722		1.7422	9.2046	9.3680	2.4874	3.0604	2.5117	11.2169	10.4151	10.2673
H24	4.2078	5.2292	2.7803	6.6222	2.1505	7.7478	1.0887	9.1147	2.1498	10.2793	4.3961	4.7289	5.1147	5.4034	3.0955	2.5583	6.9650	6.7435	2.4984	3.0461	7.6722	7.8676	1.7422		9.3680	9.2046	2.4874	2.5117	3.0604	11.2169	10.2673	10.4151
H25	5.2292	4.2078	6.6222	2.7803	7.7478	2.1505	9.1147	1.0887	10.2793	2.1498	5.4034	5.1147	4.7289	4.3961	6.7435	6.9650	2.5583	3.0955	7.8676	7.6722	3.0461	2.4984	9.2046	9.3680		1.7422	11.2169	10.4151	10.2673	2.4874	3.0604	2.5117
H26	5.2292	4.2078	6.6222	2.7803	7.7478	2.1505	9.1147	1.0887	10.2793	2.1498	5.1147	5.4034	4.3961	4.7289	6.9650	6.7435	3.0955	2.5583	7.6722	7.8676	2.4984	3.0461	9.3680	9.2046	1.7422		11.2169	10.2673	10.4151	2.4874	2.5117	3.0604
H27	6.0277	7.2775	4.7231	8.5745	3.4947	9.8329	2.1725	11.1261	1.0861	12.3835	6.1909	6.1909	7.3783	7.3783	4.8770	4.8770	8.6901	8.6901	3.7681	3.7681	9.9089	9.9089	2.4874	2.4874	11.2169	11.2169		1.7549	1.7549	13.2759	12.4879	12.4879
H28	5.2667	6.6585	4.2417	7.7856	2.8159	9.1513	2.1715	10.3233	1.0869	11.6674	5.1526	5.4414	6.7777	6.9997	4.7594	4.4264	7.9049	7.7089	2.5952	3.1295	9.2396	9.4037	3.0604	2.5117	10.4151	10.2673	1.7549		1.7548	12.4879	11.7782	11.9083
H29	5.2667	6.6585	4.2417	7.7856	2.8159	9.1513	2.1715	10.3233	1.0869	11.6674	5.4414	5.1526	6.9997	6.7777	4.4264	4.7594	7.7089	7.9049	3.1295	2.5952	9.4037	9.2396	2.5117	3.0604	10.2673	10.4151	1.7549	1.7548		12.4879	11.9083	11.7782
H30	7.2775	6.0277	8.5745	4.7231	9.8329	3.4947	11.1261	2.1725	12.3835	1.0861	7.3783	7.3783	6.1909	6.1909	8.6901	8.6901	4.8770	4.8770	9.9089	9.9089	3.7681	3.7681	11.2169	11.2169	2.4874	2.4874	13.2759	12.4879	12.4879		1.7549	1.7549
H31	6.6585	5.2667	7.7856	4.2417	9.1513	2.8159	10.3233	2.1715	11.6674	1.0869	6.7777	6.9997	5.1526	5.4414	7.9049	7.7089	4.7594	4.4264	9.2396	9.4037	2.5952	3.1295	10.4151	10.2673	3.0604	2.5117	12.4879	11.7782	11.9083	1.7549		1.7548
H32	6.6585	5.2667	7.7856	4.2417	9.1513	2.8159	10.3233	2.1715	11.6674	1.0869	6.9997	6.7777	5.4414	5.1526	7.7089	7.9049	4.4264	4.7594	9.4037	9.2396	3.1295	2.5952	10.2673	10.4151	2.5117	3.0604	12.4879	11.9083	11.7782	1.7549	1.7548

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.366	C1	C2	H13	109.243
C1	C2	H14	109.243	C1	C3	C5	113.377
C1	C3	H15	109.246	C1	C3	H16	109.246
C2	C1	C3	113.366	C2	C1	H11	109.243
C2	C1	H12	109.243	C2	C4	C6	113.377
C2	C4	H17	109.246	C2	C4	H18	109.246
C3	C1	H11	109.242	C3	C1	H12	109.242
C3	C5	C7	113.412	C3	C5	H19	109.298
C3	C5	H20	109.298	C4	C2	H13	109.242
C4	C2	H14	109.242	C4	C6	C8	113.412
C4	C6	H21	109.298	C4	C6	H22	109.298
C5	C3	H15	109.235	C5	C3	H16	109.235
C5	C7	C9	113.090	C5	C7	H23	109.295
C5	C7	H24	109.295	C6	C4	H17	109.235
C6	C4	H18	109.235	C6	C8	C10	113.090
C6	C8	H25	109.295	C6	C8	H26	109.295
C7	C5	H19	109.171	C7	C5	H20	109.171
C7	C9	H27	111.275	C7	C9	H28	111.149
C7	C9	H29	111.149	C8	C6	H21	109.171
C8	C6	H22	109.171	C8	C10	H30	111.275
C8	C10	H31	111.149	C8	C10	H32	111.149
C9	C7	H23	109.322	C9	C7	H24	109.322
C10	C8	H25	109.322	C10	C8	H26	109.322
H11	C1	H12	106.258	H13	C2	H14	106.258
H15	C3	H16	106.257	H17	C4	H18	106.257
H19	C5	H20	106.242	H21	C6	H22	106.242
H23	C7	H24	106.289	H25	C8	H26	106.289
H27	C9	H28	107.720	H27	C9	H29	107.720
H28	C9	H29	107.655	H30	C10	H31	107.720
H30	C10	H32	107.720	H31	C10	H32	107.655

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.181
2	C	-0.181
3	C	-0.203
4	C	-0.203
5	C	-0.285
6	C	-0.285
7	C	-0.176
8	C	-0.176
9	C	-0.481
10	C	-0.481
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.119
21	H	0.119
22	H	0.119
23	H	0.120
24	H	0.120
25	H	0.120
26	H	0.120
27	H	0.128
28	H	0.123
29	H	0.123
30	H	0.128
31	H	0.123
32	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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-70.196	0.276	0.000
y	0.276	-72.091	0.000
z	0.000	0.000	-67.928

Traceless
	x	y	z
x	-0.186	0.276	0.000
y	0.276	-3.029	0.000
z	0.000	0.000	3.215

Polar
3z²-r²	6.431
x²-y²	1.895
xy	0.276
xz	0.000
yz	0.000

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

	x	y	z
x	16.463	-2.325	0.000
y	-2.325	18.968	0.000
z	0.000	0.000	14.229

<r²> (average value of r²) Å²

<r²>	1260.231
(<r²>)^1/2	35.500

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: HF/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
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All results from a given calculation for C10H22 (Decane)

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

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)