All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-393.881998
Energy at 298.15K	-393.905372
HF Energy	-393.881998
Nuclear repulsion energy	515.888461

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/TZVP

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	3036	3002	0.00
2	Ag	2962	2929	0.00
3	Ag	2951	2917	0.00
4	Ag	2940	2907	0.00
5	Ag	2933	2900	0.00
6	Ag	2932	2899	0.00
7	Ag	1463	1446	0.00
8	Ag	1453	1436	0.00
9	Ag	1441	1425	0.00
10	Ag	1437	1420	0.00
11	Ag	1432	1416	0.00
12	Ag	1364	1349	0.00
13	Ag	1350	1335	0.00
14	Ag	1347	1332	0.00
15	Ag	1305	1290	0.00
16	Ag	1233	1219	0.00
17	Ag	1124	1111	0.00
18	Ag	1051	1039	0.00
19	Ag	1050	1038	0.00
20	Ag	1010	999	0.00
21	Ag	1000	988	0.00
22	Ag	874	864	0.00
23	Ag	490	484	0.00
24	Ag	349	345	0.00
25	Ag	218	216	0.00
26	Ag	127	126	0.00
27	Au	3030	2995	111.77
28	Au	2999	2965	185.45
29	Au	2986	2952	3.90
30	Au	2968	2934	0.08
31	Au	2955	2921	0.09
32	Au	1451	1435	16.69
33	Au	1294	1280	0.13
34	Au	1288	1274	0.87
35	Au	1252	1238	0.10
36	Au	1184	1170	0.03
37	Au	1017	1006	0.15
38	Au	901	891	0.62
39	Au	781	772	0.90
40	Au	720	712	1.76
41	Au	713	705	7.75
42	Au	240	237	0.00
43	Au	148	146	0.00
44	Au	125	124	0.00
45	Au	51	51	0.01
46	Au	30	30	0.00
47	Bg	3030	2995	0.00
48	Bg	2994	2959	0.00
49	Bg	2977	2943	0.00
50	Bg	2960	2926	0.00
51	Bg	2953	2919	0.00
52	Bg	1451	1435	0.00
53	Bg	1296	1281	0.00
54	Bg	1281	1267	0.00
55	Bg	1278	1264	0.00
56	Bg	1218	1204	0.00
57	Bg	1163	1150	0.00
58	Bg	964	953	0.00
59	Bg	837	828	0.00
60	Bg	741	732	0.00
61	Bg	714	706	0.00
62	Bg	239	237	0.00
63	Bg	159	157	0.00
64	Bg	102	101	0.00
65	Bg	75	75	0.00
66	Bu	3036	3002	76.08
67	Bu	2962	2929	94.71
68	Bu	2953	2919	213.38
69	Bu	2946	2913	11.02
70	Bu	2935	2902	3.03
71	Bu	2932	2898	0.40
72	Bu	1465	1449	19.63
73	Bu	1458	1442	2.16
74	Bu	1447	1430	1.24
75	Bu	1436	1420	0.36
76	Bu	1433	1416	0.00
77	Bu	1365	1349	5.59
78	Bu	1351	1336	2.21
79	Bu	1333	1318	1.30
80	Bu	1270	1256	0.90
81	Bu	1195	1181	0.46
82	Bu	1083	1071	7.25
83	Bu	1052	1040	0.27
84	Bu	1032	1020	0.52
85	Bu	971	960	0.00
86	Bu	883	873	4.41
87	Bu	461	456	0.04
88	Bu	391	387	0.13
89	Bu	232	229	0.00
90	Bu	47	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64554.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 63818.6 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/TZVP

A	B	C
0.28271	0.00839	0.00828

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.403	1.382	0.000
C4	1.403	-1.382	0.000
C5	-1.403	2.914	0.000
C6	1.403	-2.914	0.000
C7	-2.805	3.531	0.000
C8	2.805	-3.531	0.000
C9	-2.792	5.062	0.000
C10	2.792	-5.062	0.000
H11	0.557	1.130	0.882
H12	0.557	1.130	-0.882
H13	-0.557	-1.130	0.882
H14	-0.557	-1.130	-0.882
H15	-1.960	1.018	-0.882
H16	-1.960	1.018	0.882
H17	1.960	-1.018	-0.882
H18	1.960	-1.018	0.882
H19	-0.845	3.279	0.882
H20	-0.845	3.279	-0.882
H21	0.845	-3.279	0.882
H22	0.845	-3.279	-0.882
H23	-3.361	3.166	-0.881
H24	-3.361	3.166	0.881
H25	3.361	-3.166	-0.881
H26	3.361	-3.166	0.881
H27	-3.811	5.476	0.000
H28	-2.273	5.455	0.888
H29	-2.273	5.455	-0.888
H30	3.811	-5.476	0.000
H31	2.273	-5.455	0.888
H32	2.273	-5.455	-0.888

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		1.5318	1.5319	2.5654	2.5652	3.9380	3.9387	5.1315	5.1233	6.4619	1.1050	1.1050	2.1640	2.1640	2.1640	2.1640	2.7933	2.7933	2.7940	2.7940	4.2251	4.2251	4.2228	4.2228	5.2473	5.2473	6.0587	5.2859	5.2859	7.3132	6.6823	6.6823
C2	1.5318		2.5654	1.5319	3.9380	2.5652	5.1315	3.9387	6.4619	5.1233	2.1640	2.1640	1.1050	1.1050	2.7933	2.7933	2.1640	2.1640	4.2251	4.2251	2.7940	2.7940	5.2473	5.2473	4.2228	4.2228	7.3132	6.6823	6.6823	6.0587	5.2859	5.2859
C3	1.5319	2.5654		3.9382	1.5317	5.1306	2.5661	6.4686	3.9331	7.6887	2.1640	2.1640	2.7933	2.7933	1.1051	1.1051	4.2245	4.2245	2.1646	2.1646	5.2492	5.2492	2.7918	2.7918	6.6448	6.6448	4.7496	4.2584	4.2584	8.6147	7.8129	7.8129
C4	2.5654	1.5319	3.9382		5.1306	1.5317	6.4686	2.5661	7.6887	3.9331	2.7933	2.7933	2.1640	2.1640	4.2245	4.2245	1.1051	1.1051	5.2492	5.2492	2.1646	2.1646	6.6448	6.6448	2.7918	2.7918	8.6147	7.8129	7.8129	4.7496	4.2584	4.2584
C5	2.5652	3.9380	1.5317	5.1306		6.4676	1.5320	7.6968	2.5581	9.0112	2.7931	2.7931	4.2242	4.2242	2.1639	2.1639	5.2483	5.2483	1.1052	1.1052	6.6467	6.6467	2.1620	2.1620	7.7739	7.7739	3.5164	2.8290	2.8290	9.8776	9.1833	9.1833
C6	3.9380	2.5652	5.1306	1.5317	6.4676		7.6968	1.5320	9.0112	2.5581	4.2242	4.2242	2.7931	2.7931	5.2483	5.2483	2.1639	2.1639	6.6467	6.6467	1.1052	1.1052	7.7739	7.7739	2.1620	2.1620	9.8776	9.1833	9.1833	3.5164	2.8290	2.8290
C7	3.9387	5.1315	2.5661	6.4686	1.5320	7.6968		9.0192	1.5302	10.2549	4.2247	4.2247	5.2493	5.2493	2.7942	2.7942	6.6466	6.6466	2.1634	2.1634	7.7767	7.7767	1.1040	1.1040	9.1459	9.1459	2.1894	2.1844	2.1844	11.1757	10.3596	10.3596
C8	5.1315	3.9387	6.4686	2.5661	7.6968	1.5320	9.0192		10.2549	1.5302	5.2493	5.2493	4.2247	4.2247	6.6466	6.6466	2.7942	2.7942	7.7767	7.7767	2.1634	2.1634	9.1459	9.1459	1.1040	1.1040	11.1757	10.3596	10.3596	2.1894	2.1844	2.1844
C9	5.1233	6.4619	3.9331	7.6887	2.5581	9.0112	1.5302	10.2549		11.5613	5.2398	5.2398	6.6413	6.6413	4.2214	4.2214	7.7669	7.7669	2.7832	2.7832	9.1417	9.1417	2.1659	2.1659	10.3118	10.3118	1.1002	1.1013	1.1013	12.4354	11.7064	11.7064
C10	6.4619	5.1233	7.6887	3.9331	9.0112	2.5581	10.2549	1.5302	11.5613		6.6413	6.6413	5.2398	5.2398	7.7669	7.7669	4.2214	4.2214	9.1417	9.1417	2.7832	2.7832	10.3118	10.3118	2.1659	2.1659	12.4354	11.7064	11.7064	1.1002	1.1013	1.1013
H11	1.1050	2.1640	2.1640	2.7933	2.7931	4.2242	4.2247	5.2493	5.2398	6.6413		1.7639	2.5199	3.0759	3.0760	2.5199	3.1134	2.5655	2.5661	3.1139	4.4181	4.7572	4.7546	4.4156	5.4246	5.1300	6.2249	5.1687	5.4633	7.4161	6.8047	7.0311
H12	1.1050	2.1640	2.1640	2.7933	2.7931	4.2242	4.2247	5.2493	5.2398	6.6413	1.7639		3.0759	2.5199	2.5199	3.0760	2.5655	3.1134	3.1139	2.5661	4.7572	4.4181	4.4156	4.7546	5.1300	5.4246	6.2249	5.4633	5.1687	7.4161	7.0311	6.8047
H13	2.1640	1.1050	2.7933	2.1640	4.2242	2.7931	5.2493	4.2247	6.6413	5.2398	2.5199	3.0759		1.7639	3.1134	2.5655	3.0760	2.5199	4.4181	4.7572	2.5661	3.1139	5.4246	5.1300	4.7546	4.4156	7.4161	6.8047	7.0311	6.2249	5.1687	5.4633
H14	2.1640	1.1050	2.7933	2.1640	4.2242	2.7931	5.2493	4.2247	6.6413	5.2398	3.0759	2.5199	1.7639		2.5655	3.1134	2.5199	3.0760	4.7572	4.4181	3.1139	2.5661	5.1300	5.4246	4.4156	4.7546	7.4161	7.0311	6.8047	6.2249	5.4633	5.1687
H15	2.1640	2.7933	1.1051	4.2245	2.1639	5.2483	2.7942	6.6466	4.2214	7.7669	3.0760	2.5199	3.1134	2.5655		1.7640	4.4174	4.7566	3.0764	2.5205	5.4263	5.1316	2.5645	3.1122	6.7690	6.9949	4.9065	4.7871	4.4480	8.7325	7.9341	7.7342
H16	2.1640	2.7933	1.1051	4.2245	2.1639	5.2483	2.7942	6.6466	4.2214	7.7669	2.5199	3.0760	2.5655	3.1134	1.7640		4.7566	4.4174	2.5205	3.0764	5.1316	5.4263	3.1122	2.5645	6.9949	6.7690	4.9065	4.4480	4.7871	8.7325	7.7342	7.9341
H17	2.7933	2.1640	4.2245	1.1051	5.2483	2.1639	6.6466	2.7942	7.7669	4.2214	3.1134	2.5655	3.0760	2.5199	4.4174	4.7566		1.7640	5.4263	5.1316	3.0764	2.5205	6.7690	6.9949	2.5645	3.1122	8.7325	7.9341	7.7342	4.9065	4.7871	4.4480
H18	2.7933	2.1640	4.2245	1.1051	5.2483	2.1639	6.6466	2.7942	7.7669	4.2214	2.5655	3.1134	2.5199	3.0760	4.7566	4.4174	1.7640		5.1316	5.4263	2.5205	3.0764	6.9949	6.7690	3.1122	2.5645	8.7325	7.7342	7.9341	4.9065	4.4480	4.7871
H19	2.7940	4.2251	2.1646	5.2492	1.1052	6.6467	2.1634	7.7767	2.7832	9.1417	2.5661	3.1139	4.4181	4.7572	3.0764	2.5205	5.4263	5.1316		1.7639	6.7719	6.9979	3.0737	2.5176	7.8955	7.6961	3.7949	2.6026	3.1472	9.9550	9.2737	9.4410
H20	2.7940	4.2251	2.1646	5.2492	1.1052	6.6467	2.1634	7.7767	2.7832	9.1417	3.1139	2.5661	4.7572	4.4181	2.5205	3.0764	5.1316	5.4263	1.7639		6.9979	6.7719	2.5176	3.0737	7.6961	7.8955	3.7949	3.1472	2.6026	9.9550	9.4410	9.2737
H21	4.2251	2.7940	5.2492	2.1646	6.6467	1.1052	7.7767	2.1634	9.1417	2.7832	4.4181	4.7572	2.5661	3.1139	5.4263	5.1316	3.0764	2.5205	6.7719	6.9979		1.7639	7.8955	7.6961	3.0737	2.5176	9.9550	9.2737	9.4410	3.7949	2.6026	3.1472
H22	4.2251	2.7940	5.2492	2.1646	6.6467	1.1052	7.7767	2.1634	9.1417	2.7832	4.7572	4.4181	3.1139	2.5661	5.1316	5.4263	2.5205	3.0764	6.9979	6.7719	1.7639		7.6961	7.8955	2.5176	3.0737	9.9550	9.4410	9.2737	3.7949	3.1472	2.6026
H23	4.2228	5.2473	2.7918	6.6448	2.1620	7.7739	1.1040	9.1459	2.1659	10.3118	4.7546	4.4156	5.4246	5.1300	2.5645	3.1122	6.7690	6.9949	3.0737	2.5176	7.8955	7.6961		1.7626	9.2347	9.4014	2.5123	3.0904	2.5340	11.2649	10.4495	10.2987
H24	4.2228	5.2473	2.7918	6.6448	2.1620	7.7739	1.1040	9.1459	2.1659	10.3118	4.4156	4.7546	5.1300	5.4246	3.1122	2.5645	6.9949	6.7690	2.5176	3.0737	7.6961	7.8955	1.7626		9.4014	9.2347	2.5123	2.5340	3.0904	11.2649	10.2987	10.4495
H25	5.2473	4.2228	6.6448	2.7918	7.7739	2.1620	9.1459	1.1040	10.3118	2.1659	5.4246	5.1300	4.7546	4.4156	6.7690	6.9949	2.5645	3.1122	7.8955	7.6961	3.0737	2.5176	9.2347	9.4014		1.7626	11.2649	10.4495	10.2987	2.5123	3.0904	2.5340
H26	5.2473	4.2228	6.6448	2.7918	7.7739	2.1620	9.1459	1.1040	10.3118	2.1659	5.1300	5.4246	4.4156	4.7546	6.9949	6.7690	3.1122	2.5645	7.6961	7.8955	2.5176	3.0737	9.4014	9.2347	1.7626		11.2649	10.2987	10.4495	2.5123	2.5340	3.0904
H27	6.0587	7.3132	4.7496	8.6147	3.5164	9.8776	2.1894	11.1757	1.1002	12.4354	6.2249	6.2249	7.4161	7.4161	4.9065	4.9065	8.7325	8.7325	3.7949	3.7949	9.9550	9.9550	2.5123	2.5123	11.2649	11.2649		1.7767	1.7767	13.3430	12.5412	12.5412
H28	5.2859	6.6823	4.2584	7.8129	2.8290	9.1833	2.1844	10.3596	1.1013	11.7064	5.1687	5.4633	6.8047	7.0311	4.7871	4.4480	7.9341	7.7342	2.6026	3.1472	9.2737	9.4410	3.0904	2.5340	10.4495	10.2987	1.7767		1.7755	12.5412	11.8190	11.9517
H29	5.2859	6.6823	4.2584	7.8129	2.8290	9.1833	2.1844	10.3596	1.1013	11.7064	5.4633	5.1687	7.0311	6.8047	4.4480	4.7871	7.7342	7.9341	3.1472	2.6026	9.4410	9.2737	2.5340	3.0904	10.2987	10.4495	1.7767	1.7755		12.5412	11.9517	11.8190
H30	7.3132	6.0587	8.6147	4.7496	9.8776	3.5164	11.1757	2.1894	12.4354	1.1002	7.4161	7.4161	6.2249	6.2249	8.7325	8.7325	4.9065	4.9065	9.9550	9.9550	3.7949	3.7949	11.2649	11.2649	2.5123	2.5123	13.3430	12.5412	12.5412		1.7767	1.7767
H31	6.6823	5.2859	7.8129	4.2584	9.1833	2.8290	10.3596	2.1844	11.7064	1.1013	6.8047	7.0311	5.1687	5.4633	7.9341	7.7342	4.7871	4.4480	9.2737	9.4410	2.6026	3.1472	10.4495	10.2987	3.0904	2.5340	12.5412	11.8190	11.9517	1.7767		1.7755
H32	6.6823	5.2859	7.8129	4.2584	9.1833	2.8290	10.3596	2.1844	11.7064	1.1013	7.0311	6.8047	5.4633	5.1687	7.7342	7.9341	4.4480	4.7871	9.4410	9.2737	3.1472	2.6026	10.2987	10.4495	2.5340	3.0904	12.5412	11.9517	11.8190	1.7767	1.7755

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.723		C1	C2	H13	109.232
C1	C2	H14	109.232		C1	C3	C5	113.718
C1	C3	H15	109.231		C1	C3	H16	109.231
C2	C1	C3	113.723		C2	C1	H11	109.232
C2	C1	H12	109.232		C2	C4	C6	113.718
C2	C4	H17	109.231		C2	C4	H18	109.231
C3	C1	H11	109.230		C3	C1	H12	109.230
C3	C5	C7	113.773		C3	C5	H19	109.281
C3	C5	H20	109.281		C4	C2	H13	109.230
C4	C2	H14	109.230		C4	C6	C8	113.773
C4	C6	H21	109.281		C4	C6	H22	109.281
C5	C3	H15	109.231		C5	C3	H16	109.231
C5	C7	C9	113.307		C5	C7	H23	109.122
C5	C7	H24	109.122		C6	C4	H17	109.231
C6	C4	H18	109.231		C6	C8	C10	113.307
C6	C8	H25	109.122		C6	C8	H26	109.122
C7	C5	H19	109.164		C7	C5	H20	109.164
C7	C9	H27	111.637		C7	C9	H28	111.169
C7	C9	H29	111.169		C8	C6	H21	109.164
C8	C6	H22	109.164		C8	C10	H30	111.637
C8	C10	H31	111.169		C8	C10	H32	111.169
C9	C7	H23	109.547		C9	C7	H24	109.547
C10	C8	H25	109.547		C10	C8	H26	109.547
H11	C1	H12	105.901		H13	C2	H14	105.901
H15	C3	H16	105.904		H17	C4	H18	105.904
H19	C5	H20	105.878		H21	C6	H22	105.878
H23	C7	H24	105.929		H25	C8	H26	105.929
H27	C9	H28	107.619		H27	C9	H29	107.619
H28	C9	H29	107.427		H30	C10	H31	107.619
H30	C10	H32	107.619		H31	C10	H32	107.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.209
2	C	-0.209
3	C	-0.198
4	C	-0.198
5	C	-0.222
6	C	-0.222
7	C	-0.190
8	C	-0.190
9	C	-0.354
10	C	-0.354
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101
21	H	0.101
22	H	0.101
23	H	0.107
24	H	0.107
25	H	0.107
26	H	0.107
27	H	0.127
28	H	0.113
29	H	0.113
30	H	0.127
31	H	0.113
32	H	0.113

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 -70.029 -0.068 0.000 y -0.068 -71.564 0.000 z 0.000 0.000 -68.058

Traceless   x y z x -0.218 -0.068 0.000 y -0.068 -2.521 0.000 z 0.000 0.000 2.739

Polar 3z2-r2 5.477 x2-y2 1.536 xy -0.068 xz 0.000 yz 0.000

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

	x	y	z
x	18.878	-3.316	0.000
y	-3.316	22.506	0.000
z	0.000	0.000	16.014

<r²> (average value of r²) Ų

<r2>	1269.032
(<r2>)1/2	35.623