All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-393.890675
Energy at 298.15K	-393.914001
HF Energy	-393.890675
Nuclear repulsion energy	516.338221

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 PBEPBEultrafine/aug-cc-pVTZ

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	3028	2995	0.00
2	Ag	2957	2924	0.00
3	Ag	2944	2911	0.00
4	Ag	2933	2900	0.00
5	Ag	2926	2893	0.00
6	Ag	2925	2892	0.00
7	Ag	1456	1440	0.00
8	Ag	1446	1430	0.00
9	Ag	1434	1418	0.00
10	Ag	1428	1412	0.00
11	Ag	1425	1409	0.00
12	Ag	1357	1342	0.00
13	Ag	1344	1329	0.00
14	Ag	1340	1325	0.00
15	Ag	1301	1286	0.00
16	Ag	1229	1215	0.00
17	Ag	1122	1109	0.00
18	Ag	1050	1038	0.00
19	Ag	1048	1036	0.00
20	Ag	1008	997	0.00
21	Ag	998	987	0.00
22	Ag	871	862	0.00
23	Ag	487	481	0.00
24	Ag	346	342	0.00
25	Ag	217	215	0.00
26	Ag	126	124	0.00
27	Au	3021	2988	104.46
28	Au	2990	2956	182.10
29	Au	2977	2944	3.56
30	Au	2959	2925	0.10
31	Au	2945	2912	0.11
32	Au	1445	1429	14.97
33	Au	1290	1275	0.06
34	Au	1285	1271	0.86
35	Au	1247	1233	0.12
36	Au	1180	1167	0.01
37	Au	1012	1001	0.11
38	Au	895	885	0.50
39	Au	774	765	0.81
40	Au	712	704	1.78
41	Au	703	696	7.84
42	Au	236	233	0.00
43	Au	147	146	0.00
44	Au	125	123	0.01
45	Au	52	51	0.01
46	Au	30	29	0.01
47	Bg	3021	2987	0.00
48	Bg	2984	2951	0.00
49	Bg	2968	2935	0.00
50	Bg	2950	2917	0.00
51	Bg	2943	2910	0.00
52	Bg	1445	1429	0.00
53	Bg	1292	1278	0.00
54	Bg	1279	1264	0.00
55	Bg	1273	1259	0.00
56	Bg	1214	1200	0.00
57	Bg	1160	1147	0.00
58	Bg	958	948	0.00
59	Bg	830	821	0.00
60	Bg	733	725	0.00
61	Bg	704	696	0.00
62	Bg	235	232	0.00
63	Bg	158	156	0.00
64	Bg	102	101	0.00
65	Bg	75	74	0.00
66	Bu	3028	2995	74.08
67	Bu	2957	2924	91.11
68	Bu	2945	2912	213.71
69	Bu	2939	2906	19.24
70	Bu	2928	2895	3.55
71	Bu	2925	2892	0.51
72	Bu	1459	1443	16.67
73	Bu	1452	1435	1.80
74	Bu	1440	1423	1.08
75	Bu	1429	1413	0.31
76	Bu	1425	1409	0.00
77	Bu	1357	1342	3.55
78	Bu	1344	1329	2.11
79	Bu	1328	1313	1.52
80	Bu	1266	1252	1.10
81	Bu	1191	1178	1.10
82	Bu	1080	1068	5.20
83	Bu	1050	1039	0.26
84	Bu	1030	1019	0.53
85	Bu	970	959	0.01
86	Bu	880	870	3.90
87	Bu	458	453	0.04
88	Bu	389	385	0.14
89	Bu	230	227	0.01
90	Bu	47	46	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64319.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 63599.5 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.28320	0.00841	0.00829

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

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	-1.401	1.381	0.000
C4	1.401	-1.381	0.000
C5	-1.401	2.912	0.000
C6	1.401	-2.912	0.000
C7	-2.802	3.529	0.000
C8	2.802	-3.529	0.000
C9	-2.789	5.058	0.000
C10	2.789	-5.058	0.000
H11	0.557	1.129	0.881
H12	0.557	1.129	-0.881
H13	-0.557	-1.129	0.881
H14	-0.557	-1.129	-0.881
H15	-1.958	1.018	-0.881
H16	-1.958	1.018	0.881
H17	1.958	-1.018	-0.881
H18	1.958	-1.018	0.881
H19	-0.844	3.276	0.881
H20	-0.844	3.276	-0.881
H21	0.844	-3.276	0.881
H22	0.844	-3.276	-0.881
H23	-3.357	3.164	-0.880
H24	-3.357	3.164	0.880
H25	3.357	-3.164	-0.880
H26	3.357	-3.164	0.880
H27	-3.807	5.472	0.000
H28	-2.269	5.450	0.887
H29	-2.269	5.450	-0.887
H30	3.807	-5.472	0.000
H31	2.269	-5.450	0.887
H32	2.269	-5.450	-0.887

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		1.5304	1.5304	2.5633	2.5631	3.9346	3.9352	5.1272	5.1189	6.4563	1.1042	1.1042	2.1621	2.1621	2.1622	2.1622	2.7911	2.7911	2.7918	2.7918	4.2217	4.2217	4.2191	4.2191	5.2427	5.2427	6.0536	5.2807	5.2807	7.3073	6.6760	6.6760
C2	1.5304		2.5633	1.5304	3.9346	2.5631	5.1272	3.9352	6.4563	5.1189	2.1621	2.1621	1.1042	1.1042	2.7911	2.7911	2.1622	2.1622	4.2217	4.2217	2.7918	2.7918	5.2427	5.2427	4.2191	4.2191	7.3073	6.6760	6.6760	6.0536	5.2807	5.2807
C3	1.5304	2.5633		3.9349	1.5302	5.1264	2.5639	6.4631	3.9297	7.6822	2.1621	2.1621	2.7910	2.7910	1.1042	1.1042	4.2210	4.2210	2.1628	2.1628	5.2450	5.2450	2.7893	2.7893	6.6391	6.6391	4.7458	4.2541	4.2541	8.6076	7.8056	7.8056
C4	2.5633	1.5304	3.9349		5.1264	1.5302	6.4631	2.5639	7.6822	3.9297	2.7910	2.7910	2.1621	2.1621	4.2210	4.2210	1.1042	1.1042	5.2450	5.2450	2.1628	2.1628	6.6391	6.6391	2.7893	2.7893	8.6076	7.8056	7.8056	4.7458	4.2541	4.2541
C5	2.5631	3.9346	1.5302	5.1264		6.4622	1.5306	7.6902	2.5558	9.0035	2.7908	2.7908	4.2207	4.2207	2.1620	2.1620	5.2440	5.2440	1.1043	1.1043	6.6413	6.6413	2.1600	2.1600	7.7672	7.7672	3.5134	2.8259	2.8259	9.8695	9.1748	9.1748
C6	3.9346	2.5631	5.1264	1.5302	6.4622		7.6902	1.5306	9.0035	2.5558	4.2207	4.2207	2.7908	2.7908	5.2440	5.2440	2.1620	2.1620	6.6413	6.6413	1.1043	1.1043	7.7672	7.7672	2.1600	2.1600	9.8695	9.1748	9.1748	3.5134	2.8259	2.8259
C7	3.9352	5.1272	2.5639	6.4631	1.5306	7.6902		9.0114	1.5290	10.2460	4.2210	4.2210	5.2449	5.2449	2.7917	2.7917	6.6410	6.6410	2.1615	2.1615	7.7702	7.7702	1.1031	1.1031	9.1379	9.1379	2.1879	2.1824	2.1824	11.1663	10.3500	10.3500
C8	5.1272	3.9352	6.4631	2.5639	7.6902	1.5306	9.0114		10.2460	1.5290	5.2449	5.2449	4.2210	4.2210	6.6410	6.6410	2.7917	2.7917	7.7702	7.7702	2.1615	2.1615	9.1379	9.1379	1.1031	1.1031	11.1663	10.3500	10.3500	2.1879	2.1824	2.1824
C9	5.1189	6.4563	3.9297	7.6822	2.5558	9.0035	1.5290	10.2460		11.5513	5.2351	5.2351	6.6357	6.6357	4.2177	4.2177	7.7602	7.7602	2.7806	2.7806	9.1340	9.1340	2.1643	2.1643	10.3028	10.3028	1.0991	1.1004	1.1004	12.4249	11.6957	11.6957
C10	6.4563	5.1189	7.6822	3.9297	9.0035	2.5558	10.2460	1.5290	11.5513		6.6357	6.6357	5.2351	5.2351	7.7602	7.7602	4.2177	4.2177	9.1340	9.1340	2.7806	2.7806	10.3028	10.3028	2.1643	2.1643	12.4249	11.6957	11.6957	1.0991	1.1004	1.1004
H11	1.1042	2.1621	2.1621	2.7910	2.7908	4.2207	4.2210	5.2449	5.2351	6.6357		1.7620	2.5181	3.0734	3.0734	2.5181	3.1106	2.5634	2.5641	3.1111	4.4147	4.7533	4.7505	4.4119	5.4197	5.1255	6.2196	5.1635	5.4578	7.4102	6.7984	7.0245
H12	1.1042	2.1621	2.1621	2.7910	2.7908	4.2207	4.2210	5.2449	5.2351	6.6357	1.7620		3.0734	2.5181	2.5181	3.0734	2.5634	3.1106	3.1111	2.5641	4.7533	4.4147	4.4119	4.7505	5.1255	5.4197	6.2196	5.4578	5.1635	7.4102	7.0245	6.7984
H13	2.1621	1.1042	2.7910	2.1621	4.2207	2.7908	5.2449	4.2210	6.6357	5.2351	2.5181	3.0734		1.7620	3.1106	2.5634	3.0734	2.5181	4.4147	4.7533	2.5641	3.1111	5.4197	5.1255	4.7505	4.4119	7.4102	6.7984	7.0245	6.2196	5.1635	5.4578
H14	2.1621	1.1042	2.7910	2.1621	4.2207	2.7908	5.2449	4.2210	6.6357	5.2351	3.0734	2.5181	1.7620		2.5634	3.1106	2.5181	3.0734	4.7533	4.4147	3.1111	2.5641	5.1255	5.4197	4.4119	4.7505	7.4102	7.0245	6.7984	6.2196	5.4578	5.1635
H15	2.1622	2.7911	1.1042	4.2210	2.1620	5.2440	2.7917	6.6410	4.2177	7.7602	3.0734	2.5181	3.1106	2.5634		1.7621	4.4140	4.7527	3.0739	2.5188	5.4218	5.1275	2.5622	3.1092	6.7633	6.9889	4.9027	4.7825	4.4437	8.7252	7.9266	7.7269
H16	2.1622	2.7911	1.1042	4.2210	2.1620	5.2440	2.7917	6.6410	4.2177	7.7602	2.5181	3.0734	2.5634	3.1106	1.7621		4.7527	4.4140	2.5188	3.0739	5.1275	5.4218	3.1092	2.5622	6.9889	6.7633	4.9027	4.4437	4.7825	8.7252	7.7269	7.9266
H17	2.7911	2.1622	4.2210	1.1042	5.2440	2.1620	6.6410	2.7917	7.7602	4.2177	3.1106	2.5634	3.0734	2.5181	4.4140	4.7527		1.7621	5.4218	5.1275	3.0739	2.5188	6.7633	6.9889	2.5622	3.1092	8.7252	7.9266	7.7269	4.9027	4.7825	4.4437
H18	2.7911	2.1622	4.2210	1.1042	5.2440	2.1620	6.6410	2.7917	7.7602	4.2177	2.5634	3.1106	2.5181	3.0734	4.7527	4.4140	1.7621		5.1275	5.4218	2.5188	3.0739	6.9889	6.7633	3.1092	2.5622	8.7252	7.7269	7.9266	4.9027	4.4437	4.7825
H19	2.7918	4.2217	2.1628	5.2450	1.1043	6.6413	2.1615	7.7702	2.7806	9.1340	2.5641	3.1111	4.4147	4.7533	3.0739	2.5188	5.4218	5.1275		1.7620	6.7666	6.9923	3.0710	2.5157	7.8888	7.6896	3.7915	2.5994	3.1436	9.9469	9.2654	9.4325
H20	2.7918	4.2217	2.1628	5.2450	1.1043	6.6413	2.1615	7.7702	2.7806	9.1340	3.1111	2.5641	4.7533	4.4147	2.5188	3.0739	5.1275	5.4218	1.7620		6.9923	6.7666	2.5157	3.0710	7.6896	7.8888	3.7915	3.1436	2.5994	9.9469	9.4325	9.2654
H21	4.2217	2.7918	5.2450	2.1628	6.6413	1.1043	7.7702	2.1615	9.1340	2.7806	4.4147	4.7533	2.5641	3.1111	5.4218	5.1275	3.0739	2.5188	6.7666	6.9923		1.7620	7.8888	7.6896	3.0710	2.5157	9.9469	9.2654	9.4325	3.7915	2.5994	3.1436
H22	4.2217	2.7918	5.2450	2.1628	6.6413	1.1043	7.7702	2.1615	9.1340	2.7806	4.7533	4.4147	3.1111	2.5641	5.1275	5.4218	2.5188	3.0739	6.9923	6.7666	1.7620		7.6896	7.8888	2.5157	3.0710	9.9469	9.4325	9.2654	3.7915	3.1436	2.5994
H23	4.2191	5.2427	2.7893	6.6391	2.1600	7.7672	1.1031	9.1379	2.1643	10.3028	4.7505	4.4119	5.4197	5.1255	2.5622	3.1092	6.7633	6.9889	3.0710	2.5157	7.8888	7.6896		1.7608	9.2267	9.3932	2.5108	3.0878	2.5321	11.2553	10.4397	10.2890
H24	4.2191	5.2427	2.7893	6.6391	2.1600	7.7672	1.1031	9.1379	2.1643	10.3028	4.4119	4.7505	5.1255	5.4197	3.1092	2.5622	6.9889	6.7633	2.5157	3.0710	7.6896	7.8888	1.7608		9.3932	9.2267	2.5108	2.5321	3.0878	11.2553	10.2890	10.4397
H25	5.2427	4.2191	6.6391	2.7893	7.7672	2.1600	9.1379	1.1031	10.3028	2.1643	5.4197	5.1255	4.7505	4.4119	6.7633	6.9889	2.5622	3.1092	7.8888	7.6896	3.0710	2.5157	9.2267	9.3932		1.7608	11.2553	10.4397	10.2890	2.5108	3.0878	2.5321
H26	5.2427	4.2191	6.6391	2.7893	7.7672	2.1600	9.1379	1.1031	10.3028	2.1643	5.1255	5.4197	4.4119	4.7505	6.9889	6.7633	3.1092	2.5622	7.6896	7.8888	2.5157	3.0710	9.3932	9.2267	1.7608		11.2553	10.2890	10.4397	2.5108	2.5321	3.0878
H27	6.0536	7.3073	4.7458	8.6076	3.5134	9.8695	2.1879	11.1663	1.0991	12.4249	6.2196	6.2196	7.4102	7.4102	4.9027	4.9027	8.7252	8.7252	3.7915	3.7915	9.9469	9.9469	2.5108	2.5108	11.2553	11.2553		1.7753	1.7753	13.3320	12.5301	12.5301
H28	5.2807	6.6760	4.2541	7.8056	2.8259	9.1748	2.1824	10.3500	1.1004	11.6957	5.1635	5.4578	6.7984	7.0245	4.7825	4.4437	7.9266	7.7269	2.5994	3.1436	9.2654	9.4325	3.0878	2.5321	10.4397	10.2890	1.7753		1.7737	12.5301	11.8076	11.9401
H29	5.2807	6.6760	4.2541	7.8056	2.8259	9.1748	2.1824	10.3500	1.1004	11.6957	5.4578	5.1635	7.0245	6.7984	4.4437	4.7825	7.7269	7.9266	3.1436	2.5994	9.4325	9.2654	2.5321	3.0878	10.2890	10.4397	1.7753	1.7737		12.5301	11.9401	11.8076
H30	7.3073	6.0536	8.6076	4.7458	9.8695	3.5134	11.1663	2.1879	12.4249	1.0991	7.4102	7.4102	6.2196	6.2196	8.7252	8.7252	4.9027	4.9027	9.9469	9.9469	3.7915	3.7915	11.2553	11.2553	2.5108	2.5108	13.3320	12.5301	12.5301		1.7753	1.7753
H31	6.6760	5.2807	7.8056	4.2541	9.1748	2.8259	10.3500	2.1824	11.6957	1.1004	6.7984	7.0245	5.1635	5.4578	7.9266	7.7269	4.7825	4.4437	9.2654	9.4325	2.5994	3.1436	10.4397	10.2890	3.0878	2.5321	12.5301	11.8076	11.9401	1.7753		1.7737
H32	6.6760	5.2807	7.8056	4.2541	9.1748	2.8259	10.3500	2.1824	11.6957	1.1004	7.0245	6.7984	5.4578	5.1635	7.7269	7.9266	4.4437	4.7825	9.4325	9.2654	3.1436	2.5994	10.2890	10.4397	2.5321	3.0878	12.5301	11.9401	11.8076	1.7753	1.7737

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.744		C1	C2	H13	109.236
C1	C2	H14	109.236		C1	C3	C5	113.738
C1	C3	H15	109.236		C1	C3	H16	109.236
C2	C1	C3	113.744		C2	C1	H11	109.236
C2	C1	H12	109.236		C2	C4	C6	113.738
C2	C4	H17	109.236		C2	C4	H18	109.236
C3	C1	H11	109.233		C3	C1	H12	109.233
C3	C5	C7	113.784		C3	C5	H19	109.290
C3	C5	H20	109.290		C4	C2	H13	109.233
C4	C2	H14	109.233		C4	C6	C8	113.784
C4	C6	H21	109.290		C4	C6	H22	109.290
C5	C3	H15	109.234		C5	C3	H16	109.234
C5	C7	C9	113.301		C5	C7	H23	109.124
C5	C7	H24	109.124		C6	C4	H17	109.234
C6	C4	H18	109.234		C6	C8	C10	113.301
C6	C8	H25	109.124		C6	C8	H26	109.124
C7	C5	H19	109.168		C7	C5	H20	109.168
C7	C9	H27	111.664		C7	C9	H28	111.148
C7	C9	H29	111.148		C8	C6	H21	109.168
C8	C6	H22	109.168		C8	C10	H30	111.664
C8	C10	H31	111.148		C8	C10	H32	111.148
C9	C7	H23	109.561		C9	C7	H24	109.561
C10	C8	H25	109.561		C10	C8	H26	109.561
H11	C1	H12	105.859		H13	C2	H14	105.859
H15	C3	H16	105.864		H17	C4	H18	105.864
H19	C5	H20	105.836		H21	C6	H22	105.836
H23	C7	H24	105.903		H25	C8	H26	105.903
H27	C9	H28	107.637		H27	C9	H29	107.637
H28	C9	H29	107.407		H30	C10	H31	107.637
H30	C10	H32	107.637		H31	C10	H32	107.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.203
2	C	-0.203
3	C	-0.224
4	C	-0.224
5	C	-0.169
6	C	-0.169
7	C	-0.244
8	C	-0.244
9	C	-0.805
10	C	-0.805
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.144
16	H	0.144
17	H	0.144
18	H	0.144
19	H	0.137
20	H	0.137
21	H	0.137
22	H	0.137
23	H	0.124
24	H	0.124
25	H	0.124
26	H	0.124
27	H	0.176
28	H	0.188
29	H	0.188
30	H	0.176
31	H	0.188
32	H	0.188

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 -70.135 0.008 0.000 y 0.008 -71.965 0.000 z 0.000 0.000 -67.998

Traceless   x y z x -0.154 0.008 0.000 y 0.008 -2.899 0.000 z 0.000 0.000 3.052

Polar 3z2-r2 6.105 x2-y2 1.830 xy 0.008 xz 0.000 yz 0.000

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

	x	y	z
x	20.083	-3.491	0.000
y	-3.491	24.090	0.000
z	0.000	0.000	16.566

<r²> (average value of r²) Ų

<r2>	1267.003
(<r2>)1/2	35.595