All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-391.573973
Energy at 298.15K	-391.598341
HF Energy	-391.573973
Nuclear repulsion energy	518.731423

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/6-311G*

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	3231	2922	0.00
2	Ag	3173	2870	0.00
3	Ag	3167	2865	0.00
4	Ag	3162	2859	0.00
5	Ag	3156	2854	0.00
6	Ag	3151	2850	0.00
7	Ag	1643	1486	0.00
8	Ag	1634	1477	0.00
9	Ag	1623	1468	0.00
10	Ag	1621	1466	0.00
11	Ag	1616	1462	0.00
12	Ag	1561	1412	0.00
13	Ag	1552	1404	0.00
14	Ag	1541	1393	0.00
15	Ag	1480	1338	0.00
16	Ag	1392	1259	0.00
17	Ag	1246	1127	0.00
18	Ag	1136	1028	0.00
19	Ag	1135	1027	0.00
20	Ag	1113	1006	0.00
21	Ag	1077	974	0.00
22	Ag	953	862	0.00
23	Ag	538	487	0.00
24	Ag	388	351	0.00
25	Ag	235	213	0.00
26	Ag	144	130	0.00
27	Au	3232	2923	382.94
28	Au	3217	2909	161.58
29	Au	3194	2889	5.75
30	Au	3174	2871	0.02
31	Au	3165	2863	0.05
32	Au	1632	1476	13.31
33	Au	1463	1323	0.04
34	Au	1453	1314	0.95
35	Au	1410	1275	0.27
36	Au	1333	1206	0.01
37	Au	1133	1025	0.05
38	Au	1004	908	0.23
39	Au	864	782	0.38
40	Au	786	711	0.84
41	Au	777	703	4.36
42	Au	264	239	0.00
43	Au	163	147	0.00
44	Au	141	127	0.00
45	Au	53	48	0.01
46	Au	35	32	0.00
47	Bg	3231	2922	0.00
48	Bg	3206	2899	0.00
49	Bg	3184	2880	0.00
50	Bg	3168	2865	0.00
51	Bg	3166	2863	0.00
52	Bg	1632	1476	0.00
53	Bg	1465	1325	0.00
54	Bg	1446	1308	0.00
55	Bg	1439	1301	0.00
56	Bg	1372	1240	0.00
57	Bg	1312	1186	0.00
58	Bg	1075	972	0.00
59	Bg	931	842	0.00
60	Bg	814	736	0.00
61	Bg	777	703	0.00
62	Bg	263	238	0.00
63	Bg	177	160	0.00
64	Bg	110	100	0.00
65	Bg	87	79	0.00
66	Bu	3231	2922	162.07
67	Bu	3173	2870	58.90
68	Bu	3171	2868	380.49
69	Bu	3162	2860	8.82
70	Bu	3155	2854	3.26
71	Bu	3151	2850	1.41
72	Bu	1646	1488	12.46
73	Bu	1639	1482	1.50
74	Bu	1628	1472	0.86
75	Bu	1619	1465	0.62
76	Bu	1617	1462	0.01
77	Bu	1558	1409	1.06
78	Bu	1550	1402	3.52
79	Bu	1516	1371	0.93
80	Bu	1437	1300	1.65
81	Bu	1344	1216	2.92
82	Bu	1204	1089	2.47
83	Bu	1138	1029	0.19
84	Bu	1113	1007	0.45
85	Bu	1053	952	0.01
86	Bu	966	873	2.27
87	Bu	510	462	0.01
88	Bu	425	385	0.12
89	Bu	260	235	0.00
90	Bu	56	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70668.0 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 63912.1 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/6-311G*

A	B	C
0.28665	0.00846	0.00834

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	0.000	-0.764	0.000
C3	-1.403	1.371	0.000
C4	1.403	-1.371	0.000
C5	-1.403	2.899	0.000
C6	1.403	-2.899	0.000
C7	-2.806	3.506	0.000
C8	2.806	-3.506	0.000
C9	-2.798	5.034	0.000
C10	2.798	-5.034	0.000
H11	0.547	1.124	0.870
H12	0.547	1.124	-0.870
H13	-0.547	-1.124	0.870
H14	-0.547	-1.124	-0.870
H15	-1.950	1.011	-0.870
H16	-1.950	1.011	0.870
H17	1.950	-1.011	-0.870
H18	1.950	-1.011	0.870
H19	-0.856	3.260	0.870
H20	-0.856	3.260	-0.870
H21	0.856	-3.260	0.870
H22	0.856	-3.260	-0.870
H23	-3.354	3.149	-0.869
H24	-3.354	3.149	0.869
H25	3.354	-3.149	-0.869
H26	3.354	-3.149	0.869
H27	-3.806	5.435	0.000
H28	-2.289	5.425	0.876
H29	-2.289	5.425	-0.876
H30	3.806	-5.435	0.000
H31	2.289	-5.425	0.876
H32	2.289	-5.425	-0.876

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		1.5286	1.5285	2.5547	2.5545	3.9228	3.9233	5.1100	5.1045	6.4377	1.0887	1.0887	2.1497	2.1497	2.1498	2.1498	2.7771	2.7771	2.7778	2.7778	4.2049	4.2049	4.2060	4.2060	5.2266	5.2266	6.0251	5.2660	5.2660	7.2744	6.6571	6.6571
C2	1.5286		2.5547	1.5285	3.9228	2.5545	5.1100	3.9233	6.4377	5.1045	2.1497	2.1497	1.0887	1.0887	2.7771	2.7771	2.1498	2.1498	4.2049	4.2049	2.7778	2.7778	5.2266	5.2266	4.2060	4.2060	7.2744	6.6571	6.6571	6.0251	5.2660	5.2660
C3	1.5285	2.5547		3.9229	1.5284	5.1092	2.5553	6.4421	3.9197	7.6591	2.1496	2.1496	2.7770	2.7770	1.0887	1.0887	4.2042	4.2042	2.1503	2.1503	5.2249	5.2249	2.7791	2.7791	6.6189	6.6189	4.7216	4.2417	4.2417	8.5703	7.7834	7.7834
C4	2.5547	1.5285	3.9229		5.1092	1.5284	6.4421	2.5553	7.6591	3.9197	2.7770	2.7770	2.1496	2.1496	4.2042	4.2042	1.0887	1.0887	5.2249	5.2249	2.1503	2.1503	6.6189	6.6189	2.7791	2.7791	8.5703	7.7834	7.7834	4.7216	4.2417	4.2417
C5	2.5545	3.9228	1.5284	5.1092		6.4413	1.5286	7.6645	2.5499	8.9764	2.7768	2.7768	4.2039	4.2039	2.1494	2.1494	5.2241	5.2241	1.0888	1.0888	6.6173	6.6173	2.1500	2.1500	7.7435	7.7435	3.4936	2.8168	2.8168	9.8280	9.1483	9.1483
C6	3.9228	2.5545	5.1092	1.5284	6.4413		7.6645	1.5286	8.9764	2.5499	4.2039	4.2039	2.7768	2.7768	5.2241	5.2241	2.1494	2.1494	6.6173	6.6173	1.0888	1.0888	7.7435	7.7435	2.1500	2.1500	9.8280	9.1483	9.1483	3.4936	2.8168	2.8168
C7	3.9233	5.1100	2.5553	6.4421	1.5286	7.6645		8.9818	1.5273	10.2144	4.2042	4.2042	5.2248	5.2248	2.7776	2.7776	6.6171	6.6171	2.1489	2.1489	7.7426	7.7426	1.0879	1.0879	9.1100	9.1100	2.1724	2.1717	2.1717	11.1205	10.3198	10.3198
C8	5.1100	3.9233	6.4421	2.5553	7.6645	1.5286	8.9818		10.2144	1.5273	5.2248	5.2248	4.2042	4.2042	6.6171	6.6171	2.7776	2.7776	7.7426	7.7426	2.1489	2.1489	9.1100	9.1100	1.0879	1.0879	11.1205	10.3198	10.3198	2.1724	2.1717	2.1717
C9	5.1045	6.4377	3.9197	7.6591	2.5499	8.9764	1.5273	10.2144		11.5180	5.2184	5.2184	6.6135	6.6135	4.2019	4.2019	7.7357	7.7357	2.7700	2.7700	9.1043	9.1043	2.1486	2.1486	10.2740	10.2740	1.0853	1.0861	1.0861	12.3775	11.6632	11.6632
C10	6.4377	5.1045	7.6591	3.9197	8.9764	2.5499	10.2144	1.5273	11.5180		6.6135	6.6135	5.2184	5.2184	7.7357	7.7357	4.2019	4.2019	9.1043	9.1043	2.7700	2.7700	10.2740	10.2740	2.1486	2.1486	12.3775	11.6632	11.6632	1.0853	1.0861	1.0861
H11	1.0887	2.1497	2.1496	2.7770	2.7768	4.2039	4.2042	5.2248	5.2184	6.6135		1.7396	2.5000	3.0457	3.0457	2.5000	3.0909	2.5549	2.5555	3.0915	4.3943	4.7261	4.7267	4.3951	5.4001	5.1123	6.1881	5.1521	5.4399	7.3753	6.7768	6.9981
H12	1.0887	2.1497	2.1496	2.7770	2.7768	4.2039	4.2042	5.2248	5.2184	6.6135	1.7396		3.0457	2.5000	2.5000	3.0457	2.5549	3.0909	3.0915	2.5555	4.7261	4.3943	4.3951	4.7267	5.1123	5.4001	6.1881	5.4399	5.1521	7.3753	6.9981	6.7768
H13	2.1497	1.0887	2.7770	2.1496	4.2039	2.7768	5.2248	4.2042	6.6135	5.2184	2.5000	3.0457		1.7396	3.0909	2.5549	3.0457	2.5000	4.3943	4.7261	2.5555	3.0915	5.4001	5.1123	4.7267	4.3951	7.3753	6.7768	6.9981	6.1881	5.1521	5.4399
H14	2.1497	1.0887	2.7770	2.1496	4.2039	2.7768	5.2248	4.2042	6.6135	5.2184	3.0457	2.5000	1.7396		2.5549	3.0909	2.5000	3.0457	4.7261	4.3943	3.0915	2.5555	5.1123	5.4001	4.3951	4.7267	7.3753	6.9981	6.7768	6.1881	5.4399	5.1521
H15	2.1498	2.7771	1.0887	4.2042	2.1494	5.2241	2.7776	6.6171	4.2019	7.7357	3.0457	2.5000	3.0909	2.5549		1.7397	4.3938	4.7256	3.0461	2.5004	5.3984	5.1104	2.5574	3.0928	6.7409	6.9617	4.8755	4.7589	4.4271	8.6859	7.9023	7.7070
H16	2.1498	2.7771	1.0887	4.2042	2.1494	5.2241	2.7776	6.6171	4.2019	7.7357	2.5000	3.0457	2.5549	3.0909	1.7397		4.7256	4.3938	2.5004	3.0461	5.1104	5.3984	3.0928	2.5574	6.9617	6.7409	4.8755	4.4271	4.7589	8.6859	7.7070	7.9023
H17	2.7771	2.1498	4.2042	1.0887	5.2241	2.1494	6.6171	2.7776	7.7357	4.2019	3.0909	2.5549	3.0457	2.5000	4.3938	4.7256		1.7397	5.3984	5.1104	3.0461	2.5004	6.7409	6.9617	2.5574	3.0928	8.6859	7.9023	7.7070	4.8755	4.7589	4.4271
H18	2.7771	2.1498	4.2042	1.0887	5.2241	2.1494	6.6171	2.7776	7.7357	4.2019	2.5549	3.0909	2.5000	3.0457	4.7256	4.3938	1.7397		5.1104	5.3984	2.5004	3.0461	6.9617	6.7409	3.0928	2.5574	8.6859	7.7070	7.9023	4.8755	4.4271	4.7589
H19	2.7778	4.2049	2.1503	5.2249	1.0888	6.6173	2.1489	7.7426	2.7700	9.1043	2.5555	3.0915	4.3943	4.7261	3.0461	2.5004	5.3984	5.1104		1.7397	6.7403	6.9612	3.0452	2.4996	7.8626	7.6678	3.7669	2.5966	3.1290	9.9040	9.2368	9.4003
H20	2.7778	4.2049	2.1503	5.2249	1.0888	6.6173	2.1489	7.7426	2.7700	9.1043	3.0915	2.5555	4.7261	4.3943	2.5004	3.0461	5.1104	5.3984	1.7397		6.9612	6.7403	2.4996	3.0452	7.6678	7.8626	3.7669	3.1290	2.5966	9.9040	9.4003	9.2368
H21	4.2049	2.7778	5.2249	2.1503	6.6173	1.0888	7.7426	2.1489	9.1043	2.7700	4.3943	4.7261	2.5555	3.0915	5.3984	5.1104	3.0461	2.5004	6.7403	6.9612		1.7397	7.8626	7.6678	3.0452	2.4996	9.9040	9.2368	9.4003	3.7669	2.5966	3.1290
H22	4.2049	2.7778	5.2249	2.1503	6.6173	1.0888	7.7426	2.1489	9.1043	2.7700	4.7261	4.3943	3.0915	2.5555	5.1104	5.3984	2.5004	3.0461	6.9612	6.7403	1.7397		7.6678	7.8626	2.4996	3.0452	9.9040	9.4003	9.2368	3.7669	3.1290	2.5966
H23	4.2060	5.2266	2.7791	6.6189	2.1500	7.7435	1.0879	9.1100	2.1486	10.2740	4.7267	4.3951	5.4001	5.1123	2.5574	3.0928	6.7409	6.9617	3.0452	2.4996	7.8626	7.6678		1.7390	9.2008	9.3637	2.4870	3.0595	2.5127	11.2118	10.4118	10.2644
H24	4.2060	5.2266	2.7791	6.6189	2.1500	7.7435	1.0879	9.1100	2.1486	10.2740	4.3951	4.7267	5.1123	5.4001	3.0928	2.5574	6.9617	6.7409	2.4996	3.0452	7.6678	7.8626	1.7390		9.3637	9.2008	2.4870	2.5127	3.0595	11.2118	10.2644	10.4118
H25	5.2266	4.2060	6.6189	2.7791	7.7435	2.1500	9.1100	1.0879	10.2740	2.1486	5.4001	5.1123	4.7267	4.3951	6.7409	6.9617	2.5574	3.0928	7.8626	7.6678	3.0452	2.4996	9.2008	9.3637		1.7390	11.2118	10.4118	10.2644	2.4870	3.0595	2.5127
H26	5.2266	4.2060	6.6189	2.7791	7.7435	2.1500	9.1100	1.0879	10.2740	2.1486	5.1123	5.4001	4.3951	4.7267	6.9617	6.7409	3.0928	2.5574	7.6678	7.8626	2.4996	3.0452	9.3637	9.2008	1.7390		11.2118	10.2644	10.4118	2.4870	2.5127	3.0595
H27	6.0251	7.2744	4.7216	8.5703	3.4936	9.8280	2.1724	11.1205	1.0853	12.3775	6.1881	6.1881	7.3753	7.3753	4.8755	4.8755	8.6859	8.6859	3.7669	3.7669	9.9040	9.9040	2.4870	2.4870	11.2118	11.2118		1.7520	1.7520	13.2702	12.4844	12.4844
H28	5.2660	6.6571	4.2417	7.7834	2.8168	9.1483	2.1717	10.3198	1.0861	11.6632	5.1521	5.4399	6.7768	6.9981	4.7589	4.4271	7.9023	7.7070	2.5966	3.1290	9.2368	9.4003	3.0595	2.5127	10.4118	10.2644	1.7520		1.7522	12.4844	11.7766	11.9062
H29	5.2660	6.6571	4.2417	7.7834	2.8168	9.1483	2.1717	10.3198	1.0861	11.6632	5.4399	5.1521	6.9981	6.7768	4.4271	4.7589	7.7070	7.9023	3.1290	2.5966	9.4003	9.2368	2.5127	3.0595	10.2644	10.4118	1.7520	1.7522		12.4844	11.9062	11.7766
H30	7.2744	6.0251	8.5703	4.7216	9.8280	3.4936	11.1205	2.1724	12.3775	1.0853	7.3753	7.3753	6.1881	6.1881	8.6859	8.6859	4.8755	4.8755	9.9040	9.9040	3.7669	3.7669	11.2118	11.2118	2.4870	2.4870	13.2702	12.4844	12.4844		1.7520	1.7520
H31	6.6571	5.2660	7.7834	4.2417	9.1483	2.8168	10.3198	2.1717	11.6632	1.0861	6.7768	6.9981	5.1521	5.4399	7.9023	7.7070	4.7589	4.4271	9.2368	9.4003	2.5966	3.1290	10.4118	10.2644	3.0595	2.5127	12.4844	11.7766	11.9062	1.7520		1.7522
H32	6.6571	5.2660	7.7834	4.2417	9.1483	2.8168	10.3198	2.1717	11.6632	1.0861	6.9981	6.7768	5.4399	5.1521	7.7070	7.9023	4.4271	4.7589	9.4003	9.2368	3.1290	2.5966	10.2644	10.4118	2.5127	3.0595	12.4844	11.9062	11.7766	1.7520	1.7522

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.368		C1	C2	H13	109.289
C1	C2	H14	109.289		C1	C3	C5	113.368
C1	C3	H15	109.296		C1	C3	H16	109.296
C2	C1	C3	113.368		C2	C1	H11	109.289
C2	C1	H12	109.289		C2	C4	C6	113.368
C2	C4	H17	109.296		C2	C4	H18	109.296
C3	C1	H11	109.287		C3	C1	H12	109.287
C3	C5	C7	113.417		C3	C5	H19	109.339
C3	C5	H20	109.339		C4	C2	H13	109.287
C4	C2	H14	109.287		C4	C6	C8	113.417
C4	C6	H21	109.339		C4	C6	H22	109.339
C5	C3	H15	109.279		C5	C3	H16	109.279
C5	C7	C9	113.112		C5	C7	H23	109.357
C5	C7	H24	109.357		C6	C4	H17	109.279
C6	C4	H18	109.279		C6	C8	C10	113.112
C6	C8	H25	109.357		C6	C8	H26	109.357
C7	C5	H19	109.218		C7	C5	H20	109.218
C7	C9	H27	111.387		C7	C9	H28	111.279
C7	C9	H29	111.279		C8	C6	H21	109.218
C8	C6	H22	109.218		C8	C10	H30	111.387
C8	C10	H31	111.279		C8	C10	H32	111.279
C9	C7	H23	109.333		C9	C7	H24	109.333
C10	C8	H25	109.333		C10	C8	H26	109.333
H11	C1	H12	106.063		H13	C2	H14	106.063
H15	C3	H16	106.062		H17	C4	H18	106.062
H19	C5	H20	106.046		H21	C6	H22	106.046
H23	C7	H24	106.110		H25	C8	H26	106.110
H27	C9	H28	107.580		H27	C9	H29	107.580
H28	C9	H29	107.540		H30	C10	H31	107.580
H30	C10	H32	107.580		H31	C10	H32	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.402
2	C	-0.402
3	C	-0.403
4	C	-0.403
5	C	-0.399
6	C	-0.399
7	C	-0.401
8	C	-0.401
9	C	-0.612
10	C	-0.612
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.202
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.199
20	H	0.199
21	H	0.199
22	H	0.199
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199
27	H	0.208
28	H	0.203
29	H	0.203
30	H	0.208
31	H	0.203
32	H	0.203

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 -70.248 0.353 0.000 y 0.353 -72.340 0.000 z 0.000 0.000 -67.821

Traceless   x y z x -0.167 0.353 0.000 y 0.353 -3.306 0.000 z 0.000 0.000 3.473

Polar 3z2-r2 6.946 x2-y2 2.092 xy 0.353 xz 0.000 yz 0.000

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

	x	y	z
x	16.114	-2.369	0.000
y	-2.369	18.605	0.000
z	0.000	0.000	14.032

<r²> (average value of r²) Ų

<r2>	1259.013
(<r2>)1/2	35.483