All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-393.887767
Energy at 298.15K	-393.911138
HF Energy	-393.887767
Nuclear repulsion energy	516.318680

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/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	3031	3010	0.00
2	Ag	2960	2939	0.00
3	Ag	2947	2927	0.00
4	Ag	2936	2916	0.00
5	Ag	2929	2909	0.00
6	Ag	2928	2908	0.00
7	Ag	1460	1449	0.00
8	Ag	1449	1439	0.00
9	Ag	1437	1427	0.00
10	Ag	1432	1422	0.00
11	Ag	1428	1418	0.00
12	Ag	1360	1350	0.00
13	Ag	1346	1336	0.00
14	Ag	1342	1333	0.00
15	Ag	1302	1293	0.00
16	Ag	1231	1222	0.00
17	Ag	1123	1115	0.00
18	Ag	1051	1043	0.00
19	Ag	1049	1042	0.00
20	Ag	1009	1002	0.00
21	Ag	999	992	0.00
22	Ag	872	866	0.00
23	Ag	487	483	0.00
24	Ag	346	343	0.00
25	Ag	217	216	0.00
26	Ag	126	125	0.00
27	Au	3024	3003	109.76
28	Au	2993	2972	185.69
29	Au	2980	2959	3.79
30	Au	2961	2941	0.09
31	Au	2948	2927	0.10
32	Au	1448	1438	14.40
33	Au	1291	1282	0.07
34	Au	1286	1277	0.80
35	Au	1249	1241	0.09
36	Au	1182	1174	0.02
37	Au	1014	1007	0.13
38	Au	896	890	0.56
39	Au	776	770	0.88
40	Au	715	711	1.95
41	Au	709	704	8.46
42	Au	239	237	0.00
43	Au	151	150	0.00
44	Au	127	126	0.00
45	Au	54	53	0.01
46	Au	30	30	0.01
47	Bg	3024	3003	0.00
48	Bg	2987	2967	0.00
49	Bg	2971	2950	0.00
50	Bg	2953	2933	0.00
51	Bg	2945	2925	0.00
52	Bg	1448	1438	0.00
53	Bg	1293	1284	0.00
54	Bg	1279	1271	0.00
55	Bg	1275	1266	0.00
56	Bg	1216	1207	0.00
57	Bg	1162	1154	0.00
58	Bg	960	953	0.00
59	Bg	832	826	0.00
60	Bg	736	731	0.00
61	Bg	709	704	0.00
62	Bg	238	236	0.00
63	Bg	161	160	0.00
64	Bg	105	104	0.00
65	Bg	76	75	0.00
66	Bu	3031	3010	76.72
67	Bu	2960	2939	93.76
68	Bu	2949	2929	213.53
69	Bu	2943	2922	13.03
70	Bu	2931	2911	3.15
71	Bu	2928	2908	0.48
72	Bu	1462	1452	14.99
73	Bu	1455	1445	1.80
74	Bu	1443	1433	1.06
75	Bu	1432	1422	0.32
76	Bu	1428	1418	0.00
77	Bu	1360	1351	3.86
78	Bu	1346	1337	1.97
79	Bu	1330	1321	1.49
80	Bu	1268	1259	1.09
81	Bu	1192	1184	1.08
82	Bu	1081	1074	5.90
83	Bu	1051	1044	0.26
84	Bu	1031	1024	0.49
85	Bu	971	964	0.00
86	Bu	881	875	4.22
87	Bu	458	455	0.05
88	Bu	389	387	0.13
89	Bu	230	229	0.01
90	Bu	47	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64415.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 63970.7 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/cc-pVTZ

A	B	C
0.28312	0.00841	0.00829

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

Geometric Data calculated at PBEPBEultrafine/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	2.911	0.000
C6	1.401	-2.911	0.000
C7	-2.802	3.528	0.000
C8	2.802	-3.528	0.000
C9	-2.790	5.057	0.000
C10	2.790	-5.057	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	-1.959	1.017	-0.881
H16	-1.959	1.017	0.881
H17	1.959	-1.017	-0.881
H18	1.959	-1.017	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	-3.358	3.163	-0.880
H24	-3.358	3.163	0.880
H25	3.358	-3.163	-0.880
H26	3.358	-3.163	0.880
H27	-3.808	5.471	0.000
H28	-2.270	5.450	0.887
H29	-2.270	5.450	-0.887
H30	3.808	-5.471	0.000
H31	2.270	-5.450	0.887
H32	2.270	-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		1.5306	1.5306	2.5633	2.5631	3.9347	3.9353	5.1271	5.1190	6.4565	1.1041	1.1041	2.1623	2.1623	2.1624	2.1624	2.7910	2.7910	2.7918	2.7918	4.2218	4.2218	4.2191	4.2191	5.2426	5.2426	6.0538	5.2809	5.2809	7.3074	6.6763	6.6763
C2	1.5306		2.5633	1.5306	3.9347	2.5631	5.1271	3.9353	6.4565	5.1190	2.1623	2.1623	1.1041	1.1041	2.7910	2.7910	2.1624	2.1624	4.2218	4.2218	2.7918	2.7918	5.2426	5.2426	4.2191	4.2191	7.3074	6.6763	6.6763	6.0538	5.2809	5.2809
C3	1.5306	2.5633		3.9350	1.5304	5.1264	2.5638	6.4631	3.9298	7.6823	2.1624	2.1624	2.7910	2.7910	1.1041	1.1041	4.2211	4.2211	2.1630	2.1630	5.2450	5.2450	2.7892	2.7892	6.6391	6.6391	4.7459	4.2544	4.2544	8.6077	7.8059	7.8059
C4	2.5633	1.5306	3.9350		5.1264	1.5304	6.4631	2.5638	7.6823	3.9298	2.7910	2.7910	2.1624	2.1624	4.2211	4.2211	1.1041	1.1041	5.2450	5.2450	2.1630	2.1630	6.6391	6.6391	2.7892	2.7892	8.6077	7.8059	7.8059	4.7459	4.2544	4.2544
C5	2.5631	3.9347	1.5304	5.1264		6.4622	1.5308	7.6902	2.5559	9.0037	2.7908	2.7908	4.2208	4.2208	2.1622	2.1622	5.2440	5.2440	1.1042	1.1042	6.6413	6.6413	2.1602	2.1602	7.7671	7.7671	3.5136	2.8261	2.8261	9.8696	9.1751	9.1751
C6	3.9347	2.5631	5.1264	1.5304	6.4622		7.6902	1.5308	9.0037	2.5559	4.2208	4.2208	2.7908	2.7908	5.2440	5.2440	2.1622	2.1622	6.6413	6.6413	1.1042	1.1042	7.7671	7.7671	2.1602	2.1602	9.8696	9.1751	9.1751	3.5136	2.8261	2.8261
C7	3.9353	5.1271	2.5638	6.4631	1.5308	7.6902		9.0114	1.5292	10.2461	4.2212	4.2212	5.2448	5.2448	2.7916	2.7916	6.6411	6.6411	2.1618	2.1618	7.7702	7.7702	1.1030	1.1030	9.1379	9.1379	2.1881	2.1826	2.1826	11.1665	10.3503	10.3503
C8	5.1271	3.9353	6.4631	2.5638	7.6902	1.5308	9.0114		10.2461	1.5292	5.2448	5.2448	4.2212	4.2212	6.6411	6.6411	2.7916	2.7916	7.7702	7.7702	2.1618	2.1618	9.1379	9.1379	1.1030	1.1030	11.1665	10.3503	10.3503	2.1881	2.1826	2.1826
C9	5.1190	6.4565	3.9298	7.6823	2.5559	9.0037	1.5292	10.2461		11.5515	5.2353	5.2353	6.6358	6.6358	4.2178	4.2178	7.7603	7.7603	2.7807	2.7807	9.1341	9.1341	2.1645	2.1645	10.3029	10.3029	1.0991	1.1003	1.1003	12.4252	11.6960	11.6960
C10	6.4565	5.1190	7.6823	3.9298	9.0037	2.5559	10.2461	1.5292	11.5515		6.6358	6.6358	5.2353	5.2353	7.7603	7.7603	4.2178	4.2178	9.1341	9.1341	2.7807	2.7807	10.3029	10.3029	2.1645	2.1645	12.4252	11.6960	11.6960	1.0991	1.1003	1.1003
H11	1.1041	2.1623	2.1624	2.7910	2.7908	4.2208	4.2212	5.2448	5.2353	6.6358		1.7616	2.5186	3.0735	3.0736	2.5187	3.1103	2.5634	2.5641	3.1109	4.4150	4.7534	4.7506	4.4122	5.4195	5.1254	6.2198	5.1638	5.4580	7.4103	6.7988	7.0248
H12	1.1041	2.1623	2.1624	2.7910	2.7908	4.2208	4.2212	5.2448	5.2353	6.6358	1.7616		3.0735	2.5186	2.5187	3.0736	2.5634	3.1103	3.1109	2.5641	4.7534	4.4150	4.4122	4.7506	5.1254	5.4195	6.2198	5.4580	5.1638	7.4103	7.0248	6.7988
H13	2.1623	1.1041	2.7910	2.1624	4.2208	2.7908	5.2448	4.2212	6.6358	5.2353	2.5186	3.0735		1.7616	3.1103	2.5634	3.0736	2.5187	4.4150	4.7534	2.5641	3.1109	5.4195	5.1254	4.7506	4.4122	7.4103	6.7988	7.0248	6.2198	5.1638	5.4580
H14	2.1623	1.1041	2.7910	2.1624	4.2208	2.7908	5.2448	4.2212	6.6358	5.2353	3.0735	2.5186	1.7616		2.5634	3.1103	2.5187	3.0736	4.7534	4.4150	3.1109	2.5641	5.1254	5.4195	4.4122	4.7506	7.4103	7.0248	6.7988	6.2198	5.4580	5.1638
H15	2.1624	2.7910	1.1041	4.2211	2.1622	5.2440	2.7916	6.6411	4.2178	7.7603	3.0736	2.5187	3.1103	2.5634		1.7617	4.4142	4.7528	3.0741	2.5192	5.4216	5.1275	2.5621	3.1089	6.7634	6.9889	4.9028	4.7827	4.4441	8.7254	7.9268	7.7272
H16	2.1624	2.7910	1.1041	4.2211	2.1622	5.2440	2.7916	6.6411	4.2178	7.7603	2.5187	3.0736	2.5634	3.1103	1.7617		4.7528	4.4142	2.5192	3.0741	5.1275	5.4216	3.1089	2.5621	6.9889	6.7634	4.9028	4.4441	4.7827	8.7254	7.7272	7.9268
H17	2.7910	2.1624	4.2211	1.1041	5.2440	2.1622	6.6411	2.7916	7.7603	4.2178	3.1103	2.5634	3.0736	2.5187	4.4142	4.7528		1.7617	5.4216	5.1275	3.0741	2.5192	6.7634	6.9889	2.5621	3.1089	8.7254	7.9268	7.7272	4.9028	4.7827	4.4441
H18	2.7910	2.1624	4.2211	1.1041	5.2440	2.1622	6.6411	2.7916	7.7603	4.2178	2.5634	3.1103	2.5187	3.0736	4.7528	4.4142	1.7617		5.1275	5.4216	2.5192	3.0741	6.9889	6.7634	3.1089	2.5621	8.7254	7.7272	7.9268	4.9028	4.4441	4.7827
H19	2.7918	4.2218	2.1630	5.2450	1.1042	6.6413	2.1618	7.7702	2.7807	9.1341	2.5641	3.1109	4.4150	4.7534	3.0741	2.5192	5.4216	5.1275		1.7616	6.7668	6.9923	3.0713	2.5162	7.8886	7.6895	3.7917	2.5997	3.1437	9.9471	9.2657	9.4328
H20	2.7918	4.2218	2.1630	5.2450	1.1042	6.6413	2.1618	7.7702	2.7807	9.1341	3.1109	2.5641	4.7534	4.4150	2.5192	3.0741	5.1275	5.4216	1.7616		6.9923	6.7668	2.5162	3.0713	7.6895	7.8886	3.7917	3.1437	2.5997	9.9471	9.4328	9.2657
H21	4.2218	2.7918	5.2450	2.1630	6.6413	1.1042	7.7702	2.1618	9.1341	2.7807	4.4150	4.7534	2.5641	3.1109	5.4216	5.1275	3.0741	2.5192	6.7668	6.9923		1.7616	7.8886	7.6895	3.0713	2.5162	9.9471	9.2657	9.4328	3.7917	2.5997	3.1437
H22	4.2218	2.7918	5.2450	2.1630	6.6413	1.1042	7.7702	2.1618	9.1341	2.7807	4.7534	4.4150	3.1109	2.5641	5.1275	5.4216	2.5192	3.0741	6.9923	6.7668	1.7616		7.6895	7.8886	2.5162	3.0713	9.9471	9.4328	9.2657	3.7917	3.1437	2.5997
H23	4.2191	5.2426	2.7892	6.6391	2.1602	7.7671	1.1030	9.1379	2.1645	10.3029	4.7506	4.4122	5.4195	5.1254	2.5621	3.1089	6.7634	6.9889	3.0713	2.5162	7.8886	7.6895		1.7604	9.2266	9.3931	2.5110	3.0880	2.5324	11.2554	10.4399	10.2893
H24	4.2191	5.2426	2.7892	6.6391	2.1602	7.7671	1.1030	9.1379	2.1645	10.3029	4.4122	4.7506	5.1254	5.4195	3.1089	2.5621	6.9889	6.7634	2.5162	3.0713	7.6895	7.8886	1.7604		9.3931	9.2266	2.5110	2.5324	3.0880	11.2554	10.2893	10.4399
H25	5.2426	4.2191	6.6391	2.7892	7.7671	2.1602	9.1379	1.1030	10.3029	2.1645	5.4195	5.1254	4.7506	4.4122	6.7634	6.9889	2.5621	3.1089	7.8886	7.6895	3.0713	2.5162	9.2266	9.3931		1.7604	11.2554	10.4399	10.2893	2.5110	3.0880	2.5324
H26	5.2426	4.2191	6.6391	2.7892	7.7671	2.1602	9.1379	1.1030	10.3029	2.1645	5.1254	5.4195	4.4122	4.7506	6.9889	6.7634	3.1089	2.5621	7.6895	7.8886	2.5162	3.0713	9.3931	9.2266	1.7604		11.2554	10.2893	10.4399	2.5110	2.5324	3.0880
H27	6.0538	7.3074	4.7459	8.6077	3.5136	9.8696	2.1881	11.1665	1.0991	12.4252	6.2198	6.2198	7.4103	7.4103	4.9028	4.9028	8.7254	8.7254	3.7917	3.7917	9.9471	9.9471	2.5110	2.5110	11.2554	11.2554		1.7752	1.7752	13.3323	12.5305	12.5305
H28	5.2809	6.6763	4.2544	7.8059	2.8261	9.1751	2.1826	10.3503	1.1003	11.6960	5.1638	5.4580	6.7988	7.0248	4.7827	4.4441	7.9268	7.7272	2.5997	3.1437	9.2657	9.4328	3.0880	2.5324	10.4399	10.2893	1.7752		1.7736	12.5305	11.8082	11.9406
H29	5.2809	6.6763	4.2544	7.8059	2.8261	9.1751	2.1826	10.3503	1.1003	11.6960	5.4580	5.1638	7.0248	6.7988	4.4441	4.7827	7.7272	7.9268	3.1437	2.5997	9.4328	9.2657	2.5324	3.0880	10.2893	10.4399	1.7752	1.7736		12.5305	11.9406	11.8082
H30	7.3074	6.0538	8.6077	4.7459	9.8696	3.5136	11.1665	2.1881	12.4252	1.0991	7.4103	7.4103	6.2198	6.2198	8.7254	8.7254	4.9028	4.9028	9.9471	9.9471	3.7917	3.7917	11.2554	11.2554	2.5110	2.5110	13.3323	12.5305	12.5305		1.7752	1.7752
H31	6.6763	5.2809	7.8059	4.2544	9.1751	2.8261	10.3503	2.1826	11.6960	1.1003	6.7988	7.0248	5.1638	5.4580	7.9268	7.7272	4.7827	4.4441	9.2657	9.4328	2.5997	3.1437	10.4399	10.2893	3.0880	2.5324	12.5305	11.8082	11.9406	1.7752		1.7736
H32	6.6763	5.2809	7.8059	4.2544	9.1751	2.8261	10.3503	2.1826	11.6960	1.1003	7.0248	6.7988	5.4580	5.1638	7.7272	7.9268	4.4441	4.7827	9.4328	9.2657	3.1437	2.5997	10.2893	10.4399	2.5324	3.0880	12.5305	11.9406	11.8082	1.7752	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.720		C1	C2	H13	109.246
C1	C2	H14	109.246		C1	C3	C5	113.716
C1	C3	H15	109.247		C1	C3	H16	109.247
C2	C1	C3	113.720		C2	C1	H11	109.246
C2	C1	H12	109.246		C2	C4	C6	113.716
C2	C4	H17	109.247		C2	C4	H18	109.247
C3	C1	H11	109.245		C3	C1	H12	109.245
C3	C5	C7	113.759		C3	C5	H19	109.301
C3	C5	H20	109.301		C4	C2	H13	109.245
C4	C2	H14	109.245		C4	C6	C8	113.759
C4	C6	H21	109.301		C4	C6	H22	109.301
C5	C3	H15	109.245		C5	C3	H16	109.245
C5	C7	C9	113.287		C5	C7	H23	109.133
C5	C7	H24	109.133		C6	C4	H17	109.245
C6	C4	H18	109.245		C6	C8	C10	113.287
C6	C8	H25	109.133		C6	C8	H26	109.133
C7	C5	H19	109.181		C7	C5	H20	109.181
C7	C9	H27	111.668		C7	C9	H28	111.158
C7	C9	H29	111.158		C8	C6	H21	109.181
C8	C6	H22	109.181		C8	C10	H30	111.668
C8	C10	H31	111.158		C8	C10	H32	111.158
C9	C7	H23	109.567		C9	C7	H24	109.567
C10	C8	H25	109.567		C10	C8	H26	109.567
H11	C1	H12	105.838		H13	C2	H14	105.838
H15	C3	H16	105.841		H17	C4	H18	105.841
H19	C5	H20	105.814		H21	C6	H22	105.814
H23	C7	H24	105.884		H25	C8	H26	105.884
H27	C9	H28	107.628		H27	C9	H29	107.628
H28	C9	H29	107.398		H30	C10	H31	107.628
H30	C10	H32	107.628		H31	C10	H32	107.398

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.139
2	C	-0.139
3	C	-0.136
4	C	-0.136
5	C	-0.129
6	C	-0.129
7	C	-0.144
8	C	-0.144
9	C	-0.295
10	C	-0.295
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.070
22	H	0.070
23	H	0.076
24	H	0.076
25	H	0.076
26	H	0.076
27	H	0.094
28	H	0.089
29	H	0.089
30	H	0.094
31	H	0.089
32	H	0.089

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 -69.825 0.093 0.000 y 0.093 -71.561 0.000 z 0.000 0.000 -67.828

Traceless   x y z x -0.130 0.093 0.000 y 0.093 -2.735 0.000 z 0.000 0.000 2.865

Polar 3z2-r2 5.730 x2-y2 1.736 xy 0.093 xz 0.000 yz 0.000

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

	x	y	z
x	19.139	-3.584	0.000
y	-3.584	23.089	0.000
z	0.000	0.000	15.910

<r²> (average value of r²) Ų

<r2>	1266.856
(<r2>)1/2	35.593