All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-391.383735
Energy at 298.15K	-391.408052
HF Energy	-391.383735
Nuclear repulsion energy	516.517535

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3268	2941	0.00
2	Ag	3195	2875	0.00
3	Ag	3187	2868	0.00
4	Ag	3185	2866	0.00
5	Ag	3179	2861	0.00
6	Ag	3176	2858	0.00
7	Ag	1660	1494	0.00
8	Ag	1650	1485	0.00
9	Ag	1646	1481	0.00
10	Ag	1643	1479	0.00
11	Ag	1640	1476	0.00
12	Ag	1565	1408	0.00
13	Ag	1542	1387	0.00
14	Ag	1538	1384	0.00
15	Ag	1495	1345	0.00
16	Ag	1418	1276	0.00
17	Ag	1253	1128	0.00
18	Ag	1162	1046	0.00
19	Ag	1158	1043	0.00
20	Ag	1121	1008	0.00
21	Ag	1088	979	0.00
22	Ag	961	865	0.00
23	Ag	541	486	0.00
24	Ag	388	349	0.00
25	Ag	235	211	0.00
26	Ag	144	129	0.00
27	Au	3272	2945	419.40
28	Au	3257	2931	181.58
29	Au	3236	2912	4.69
30	Au	3216	2894	0.02
31	Au	3207	2886	0.02
32	Au	1646	1482	18.75
33	Au	1457	1311	0.09
34	Au	1446	1302	0.77
35	Au	1414	1272	0.15
36	Au	1349	1214	0.05
37	Au	1144	1029	0.19
38	Au	1021	919	0.72
39	Au	885	796	1.00
40	Au	807	727	1.79
41	Au	794	715	8.01
42	Au	253	227	0.00
43	Au	157	141	0.00
44	Au	135	121	0.00
45	Au	53	48	0.00
46	Au	33	30	0.00
47	Bg	3271	2944	0.00
48	Bg	3247	2922	0.00
49	Bg	3225	2902	0.00
50	Bg	3210	2888	0.00
51	Bg	3207	2886	0.00
52	Bg	1646	1482	0.00
53	Bg	1457	1311	0.00
54	Bg	1441	1297	0.00
55	Bg	1436	1292	0.00
56	Bg	1381	1243	0.00
57	Bg	1330	1197	0.00
58	Bg	1089	980	0.00
59	Bg	950	855	0.00
60	Bg	836	752	0.00
61	Bg	797	717	0.00
62	Bg	252	227	0.00
63	Bg	169	152	0.00
64	Bg	108	97	0.00
65	Bg	83	75	0.00
66	Bu	3268	2941	172.17
67	Bu	3195	2875	162.88
68	Bu	3190	2871	316.48
69	Bu	3182	2864	56.58
70	Bu	3180	2862	8.56
71	Bu	3175	2857	3.71
72	Bu	1663	1497	24.04
73	Bu	1656	1490	2.97
74	Bu	1646	1481	3.76
75	Bu	1644	1479	0.21
76	Bu	1640	1476	0.26
77	Bu	1565	1408	11.33
78	Bu	1543	1388	1.13
79	Bu	1522	1370	0.61
80	Bu	1459	1313	0.19
81	Bu	1374	1237	1.34
82	Bu	1219	1097	10.27
83	Bu	1163	1046	0.22
84	Bu	1131	1018	0.63
85	Bu	1056	951	0.04
86	Bu	976	878	4.58
87	Bu	512	461	0.05
88	Bu	426	383	0.14
89	Bu	260	234	0.03
90	Bu	56	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 71324.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 64184.9 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 HF/LANL2DZ

A	B	C
0.28442	0.00838	0.00826

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	0.000
C2	-0.000	-0.769	0.000
C3	-1.414	1.375	0.000
C4	1.414	-1.375	0.000
C5	-1.414	2.913	0.000
C6	1.414	-2.913	0.000
C7	-2.828	3.519	0.000
C8	2.828	-3.519	0.000
C9	-2.819	5.056	0.000
C10	2.819	-5.056	0.000
H11	0.544	1.128	0.872
H12	0.544	1.128	-0.872
H13	-0.544	-1.128	0.872
H14	-0.544	-1.128	-0.872
H15	-1.958	1.016	-0.872
H16	-1.958	1.016	0.872
H17	1.958	-1.016	-0.872
H18	1.958	-1.016	0.872
H19	-0.871	3.272	0.871
H20	-0.871	3.272	-0.871
H21	0.871	-3.272	0.871
H22	0.871	-3.272	-0.871
H23	-3.371	3.161	-0.871
H24	-3.371	3.161	0.871
H25	3.371	-3.161	-0.871
H26	3.371	-3.161	0.871
H27	-3.828	5.456	0.000
H28	-2.309	5.442	0.877
H29	-2.309	5.442	-0.877
H30	3.828	-5.456	0.000
H31	2.309	-5.442	0.877
H32	2.309	-5.442	-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		1.5383	1.5383	2.5681	2.5680	3.9440	3.9444	5.1365	5.1310	6.4716	1.0879	1.0879	2.1571	2.1571	2.1572	2.1572	2.7891	2.7891	2.7900	2.7900	4.2251	4.2251	4.2247	4.2247	5.2510	5.2510	6.0515	5.2857	5.2857	7.3079	6.6844	6.6844
C2	1.5383		2.5681	1.5383	3.9440	2.5680	5.1365	3.9444	6.4716	5.1310	2.1571	2.1571	1.0879	1.0879	2.7891	2.7891	2.1572	2.1572	4.2251	4.2251	2.7900	2.7900	5.2510	5.2510	4.2247	4.2247	7.3079	6.6844	6.6844	6.0515	5.2857	5.2857
C3	1.5383	2.5681		3.9442	1.5381	5.1361	2.5684	6.4762	3.9406	7.6991	2.1571	2.1571	2.7890	2.7890	1.0880	1.0880	4.2242	4.2242	2.1576	2.1576	5.2512	5.2512	2.7896	2.7896	6.6508	6.6508	4.7418	4.2562	4.2562	8.6103	7.8166	7.8166
C4	2.5681	1.5383	3.9442		5.1361	1.5381	6.4762	2.5684	7.6991	3.9406	2.7890	2.7890	2.1571	2.1571	4.2242	4.2242	1.0880	1.0880	5.2512	5.2512	2.1576	2.1576	6.6508	6.6508	2.7896	2.7896	8.6103	7.8166	7.8166	4.7418	4.2562	4.2562
C5	2.5680	3.9440	1.5381	5.1361		6.4757	1.5383	7.7045	2.5629	9.0235	2.7890	2.7890	4.2240	4.2240	2.1569	2.1569	5.2502	5.2502	1.0880	1.0880	6.6510	6.6510	2.1568	2.1568	7.7816	7.7816	3.5065	2.8229	2.8229	9.8749	9.1888	9.1888
C6	3.9440	2.5680	5.1361	1.5381	6.4757		7.7045	1.5383	9.0235	2.5629	4.2240	4.2240	2.7890	2.7890	5.2502	5.2502	2.1569	2.1569	6.6510	6.6510	1.0880	1.0880	7.7816	7.7816	2.1568	2.1568	9.8749	9.1888	9.1888	3.5065	2.8229	2.8229
C7	3.9444	5.1365	2.5684	6.4762	1.5383	7.7045		9.0287	1.5374	10.2674	4.2243	4.2243	5.2505	5.2505	2.7893	2.7893	6.6504	6.6504	2.1564	2.1564	7.7821	7.7821	1.0871	1.0871	9.1550	9.1550	2.1800	2.1769	2.1769	11.1736	10.3661	10.3661
C8	5.1365	3.9444	6.4762	2.5684	7.7045	1.5383	9.0287		10.2674	1.5374	5.2505	5.2505	4.2243	4.2243	6.6504	6.6504	2.7893	2.7893	7.7821	7.7821	2.1564	2.1564	9.1550	9.1550	1.0871	1.0871	11.1736	10.3661	10.3661	2.1800	2.1769	2.1769
C9	5.1310	6.4716	3.9406	7.6991	2.5629	9.0235	1.5374	10.2674		11.5780	5.2442	5.2442	6.6466	6.6466	4.2218	4.2218	7.7750	7.7750	2.7815	2.7815	9.1510	9.1510	2.1574	2.1574	10.3251	10.3251	1.0854	1.0859	1.0859	12.4374	11.7168	11.7168
C10	6.4716	5.1310	7.6991	3.9406	9.0235	2.5629	10.2674	1.5374	11.5780		6.6466	6.6466	5.2442	5.2442	7.7750	7.7750	4.2218	4.2218	9.1510	9.1510	2.7815	2.7815	10.3251	10.3251	2.1574	2.1574	12.4374	11.7168	11.7168	1.0854	1.0859	1.0859
H11	1.0879	2.1571	2.1571	2.7890	2.7890	4.2240	4.2243	5.2505	5.2442	6.6466		1.7430	2.5038	3.0508	3.0508	2.5039	3.1038	2.5681	2.5692	3.1046	4.4122	4.7439	4.7434	4.4117	5.4247	5.1372	6.2134	5.1722	5.4599	7.4088	6.8029	7.0241
H12	1.0879	2.1571	2.1571	2.7890	2.7890	4.2240	4.2243	5.2505	5.2442	6.6466	1.7430		3.0508	2.5038	2.5039	3.0508	2.5681	3.1038	3.1046	2.5692	4.7439	4.4122	4.4117	4.7434	5.1372	5.4247	6.2134	5.4599	5.1722	7.4088	7.0241	6.8029
H13	2.1571	1.0879	2.7890	2.1571	4.2240	2.7890	5.2505	4.2243	6.6466	5.2442	2.5038	3.0508		1.7430	3.1038	2.5681	3.0508	2.5039	4.4122	4.7439	2.5692	3.1046	5.4247	5.1372	4.7434	4.4117	7.4088	6.8029	7.0241	6.2134	5.1722	5.4599
H14	2.1571	1.0879	2.7890	2.1571	4.2240	2.7890	5.2505	4.2243	6.6466	5.2442	3.0508	2.5038	1.7430		2.5681	3.1038	2.5039	3.0508	4.7439	4.4122	3.1046	2.5692	5.1372	5.4247	4.4117	4.7434	7.4088	7.0241	6.8029	6.2134	5.4599	5.1722
H15	2.1572	2.7891	1.0880	4.2242	2.1569	5.2502	2.7893	6.6504	4.2218	7.7750	3.0508	2.5039	3.1038	2.5681		1.7430	4.4114	4.7433	3.0511	2.5043	5.4250	5.1373	2.5691	3.1043	6.7713	6.9919	4.8958	4.7720	4.4401	8.7248	7.9355	7.7404
H16	2.1572	2.7891	1.0880	4.2242	2.1569	5.2502	2.7893	6.6504	4.2218	7.7750	2.5039	3.0508	2.5681	3.1038	1.7430		4.7433	4.4114	2.5043	3.0511	5.1373	5.4250	3.1043	2.5691	6.9919	6.7713	4.8958	4.4401	4.7720	8.7248	7.7404	7.9355
H17	2.7891	2.1572	4.2242	1.0880	5.2502	2.1569	6.6504	2.7893	7.7750	4.2218	3.1038	2.5681	3.0508	2.5039	4.4114	4.7433		1.7430	5.4250	5.1373	3.0511	2.5043	6.7713	6.9919	2.5691	3.1043	8.7248	7.9355	7.7404	4.8958	4.7720	4.4401
H18	2.7891	2.1572	4.2242	1.0880	5.2502	2.1569	6.6504	2.7893	7.7750	4.2218	2.5681	3.1038	2.5039	3.0508	4.7433	4.4114	1.7430		5.1373	5.4250	2.5043	3.0511	6.9919	6.7713	3.1043	2.5691	8.7248	7.7404	7.9355	4.8958	4.4401	4.7720
H19	2.7900	4.2251	2.1576	5.2512	1.0880	6.6510	2.1564	7.7821	2.7815	9.1510	2.5692	3.1046	4.4122	4.7439	3.0511	2.5043	5.4250	5.1373		1.7429	6.7725	6.9932	3.0497	2.5029	7.9010	7.7064	3.7779	2.6030	3.1359	9.9510	9.2766	9.4400
H20	2.7900	4.2251	2.1576	5.2512	1.0880	6.6510	2.1564	7.7821	2.7815	9.1510	3.1046	2.5692	4.7439	4.4122	2.5043	3.0511	5.1373	5.4250	1.7429		6.9932	6.7725	2.5029	3.0497	7.7064	7.9010	3.7779	3.1359	2.6030	9.9510	9.4400	9.2766
H21	4.2251	2.7900	5.2512	2.1576	6.6510	1.0880	7.7821	2.1564	9.1510	2.7815	4.4122	4.7439	2.5692	3.1046	5.4250	5.1373	3.0511	2.5043	6.7725	6.9932		1.7429	7.9010	7.7064	3.0497	2.5029	9.9510	9.2766	9.4400	3.7779	2.6030	3.1359
H22	4.2251	2.7900	5.2512	2.1576	6.6510	1.0880	7.7821	2.1564	9.1510	2.7815	4.7439	4.4122	3.1046	2.5692	5.1373	5.4250	2.5043	3.0511	6.9932	6.7725	1.7429		7.7064	7.9010	2.5029	3.0497	9.9510	9.4400	9.2766	3.7779	3.1359	2.6030
H23	4.2247	5.2510	2.7896	6.6508	2.1568	7.7816	1.0871	9.1550	2.1574	10.3251	4.7434	4.4117	5.4247	5.1372	2.5691	3.1043	6.7713	6.9919	3.0497	2.5029	7.9010	7.7064		1.7420	9.2434	9.4061	2.4965	3.0641	2.5165	11.2627	10.4566	10.3094
H24	4.2247	5.2510	2.7896	6.6508	2.1568	7.7816	1.0871	9.1550	2.1574	10.3251	4.4117	4.7434	5.1372	5.4247	3.1043	2.5691	6.9919	6.7713	2.5029	3.0497	7.7064	7.9010	1.7420		9.4061	9.2434	2.4965	2.5165	3.0641	11.2627	10.3094	10.4566
H25	5.2510	4.2247	6.6508	2.7896	7.7816	2.1568	9.1550	1.0871	10.3251	2.1574	5.4247	5.1372	4.7434	4.4117	6.7713	6.9919	2.5691	3.1043	7.9010	7.7064	3.0497	2.5029	9.2434	9.4061		1.7420	11.2627	10.4566	10.3094	2.4965	3.0641	2.5165
H26	5.2510	4.2247	6.6508	2.7896	7.7816	2.1568	9.1550	1.0871	10.3251	2.1574	5.1372	5.4247	4.4117	4.7434	6.9919	6.7713	3.1043	2.5691	7.7064	7.9010	2.5029	3.0497	9.4061	9.2434	1.7420		11.2627	10.3094	10.4566	2.4965	2.5165	3.0641
H27	6.0515	7.3079	4.7418	8.6103	3.5065	9.8749	2.1800	11.1736	1.0854	12.4374	6.2134	6.2134	7.4088	7.4088	4.8958	4.8958	8.7248	8.7248	3.7779	3.7779	9.9510	9.9510	2.4965	2.4965	11.2627	11.2627		1.7547	1.7547	13.3299	12.5380	12.5380
H28	5.2857	6.6844	4.2562	7.8166	2.8229	9.1888	2.1769	10.3661	1.0859	11.7168	5.1722	5.4599	6.8029	7.0241	4.7720	4.4401	7.9355	7.7404	2.6030	3.1359	9.2766	9.4400	3.0641	2.5165	10.4566	10.3094	1.7547		1.7545	12.5380	11.8235	11.9529
H29	5.2857	6.6844	4.2562	7.8166	2.8229	9.1888	2.1769	10.3661	1.0859	11.7168	5.4599	5.1722	7.0241	6.8029	4.4401	4.7720	7.7404	7.9355	3.1359	2.6030	9.4400	9.2766	2.5165	3.0641	10.3094	10.4566	1.7547	1.7545		12.5380	11.9529	11.8235
H30	7.3079	6.0515	8.6103	4.7418	9.8749	3.5065	11.1736	2.1800	12.4374	1.0854	7.4088	7.4088	6.2134	6.2134	8.7248	8.7248	4.8958	4.8958	9.9510	9.9510	3.7779	3.7779	11.2627	11.2627	2.4965	2.4965	13.3299	12.5380	12.5380		1.7547	1.7547
H31	6.6844	5.2857	7.8166	4.2562	9.1888	2.8229	10.3661	2.1769	11.7168	1.0859	6.8029	7.0241	5.1722	5.4599	7.9355	7.7404	4.7720	4.4401	9.2766	9.4400	2.6030	3.1359	10.4566	10.3094	3.0641	2.5165	12.5380	11.8235	11.9529	1.7547		1.7545
H32	6.6844	5.2857	7.8166	4.2562	9.1888	2.8229	10.3661	2.1769	11.7168	1.0859	7.0241	6.8029	5.4599	5.1722	7.7404	7.9355	4.4401	4.7720	9.4400	9.2766	3.1359	2.6030	10.3094	10.4566	2.5165	3.0641	12.5380	11.9529	11.8235	1.7547	1.7545

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.177		C1	C2	H13	109.245
C1	C2	H14	109.245		C1	C3	C5	113.183
C1	C3	H15	109.247		C1	C3	H16	109.247
C2	C1	C3	113.177		C2	C1	H11	109.245
C2	C1	H12	109.245		C2	C4	C6	113.183
C2	C4	H17	109.247		C2	C4	H18	109.247
C3	C1	H11	109.245		C3	C1	H12	109.245
C3	C5	C7	113.205		C3	C5	H19	109.299
C3	C5	H20	109.299		C4	C2	H13	109.245
C4	C2	H14	109.245		C4	C6	C8	113.205
C4	C6	H21	109.299		C4	C6	H22	109.299
C5	C3	H15	109.240		C5	C3	H16	109.240
C5	C7	C9	112.875		C5	C7	H23	109.261
C5	C7	H24	109.261		C6	C4	H17	109.240
C6	C4	H18	109.240		C6	C8	C10	112.875
C6	C8	H25	109.261		C6	C8	H26	109.261
C7	C5	H19	109.182		C7	C5	H20	109.182
C7	C9	H27	111.275		C7	C9	H28	110.993
C7	C9	H29	110.993		C8	C6	H21	109.182
C8	C6	H22	109.182		C8	C10	H30	111.275
C8	C10	H31	110.993		C8	C10	H32	110.993
C9	C7	H23	109.376		C9	C7	H24	109.376
C10	C8	H25	109.376		C10	C8	H26	109.376
H11	C1	H12	106.463		H13	C2	H14	106.463
H15	C3	H16	106.462		H17	C4	H18	106.462
H19	C5	H20	106.451		H21	C6	H22	106.451
H23	C7	H24	106.490		H25	C8	H26	106.490
H27	C9	H28	107.827		H27	C9	H29	107.827
H28	C9	H29	107.772		H30	C10	H31	107.827
H30	C10	H32	107.827		H31	C10	H32	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.287
2	C	-0.287
3	C	-0.282
4	C	-0.282
5	C	-0.271
6	C	-0.271
7	C	-0.270
8	C	-0.270
9	C	-0.569
10	C	-0.569
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147
15	H	0.146
16	H	0.146
17	H	0.146
18	H	0.146
19	H	0.145
20	H	0.145
21	H	0.145
22	H	0.145
23	H	0.150
24	H	0.150
25	H	0.150
26	H	0.150
27	H	0.175
28	H	0.165
29	H	0.165
30	H	0.175
31	H	0.165
32	H	0.165

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 -69.841 0.459 0.000 y 0.459 -71.734 0.000 z 0.000 0.000 -67.528

Traceless   x y z x -0.211 0.459 0.000 y 0.459 -3.049 0.000 z 0.000 0.000 3.260

Polar 3z2-r2 6.519 x2-y2 1.892 xy 0.459 xz 0.000 yz 0.000

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

	x	y	z
x	14.917	-2.272	0.000
y	-2.272	17.277	0.000
z	0.000	0.000	13.062

<r²> (average value of r²) Ų

<r2>	1270.711
(<r2>)1/2	35.647