All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-393.760959
Energy at 298.15K	-393.784426
HF Energy	-393.760959
Nuclear repulsion energy	514.546142

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 PBEPBE/cc-pVDZ

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	3047	3029	0.00
2	Ag	2962	2945	0.00
3	Ag	2949	2932	0.00
4	Ag	2938	2921	0.00
5	Ag	2934	2917	0.00
6	Ag	2932	2915	0.00
7	Ag	1435	1427	0.00
8	Ag	1425	1417	0.00
9	Ag	1413	1405	0.00
10	Ag	1411	1402	0.00
11	Ag	1406	1398	0.00
12	Ag	1353	1345	0.00
13	Ag	1347	1339	0.00
14	Ag	1342	1334	0.00
15	Ag	1292	1284	0.00
16	Ag	1218	1211	0.00
17	Ag	1123	1117	0.00
18	Ag	1068	1062	0.00
19	Ag	1064	1058	0.00
20	Ag	1017	1011	0.00
21	Ag	1010	1004	0.00
22	Ag	877	872	0.00
23	Ag	490	487	0.00
24	Ag	348	346	0.00
25	Ag	220	218	0.00
26	Ag	129	128	0.00
27	Au	3038	3021	94.09
28	Au	3001	2984	198.28
29	Au	2990	2972	4.61
30	Au	2972	2955	0.20
31	Au	2959	2942	0.09
32	Au	1421	1412	12.72
33	Au	1285	1277	0.03
34	Au	1277	1270	0.73
35	Au	1240	1233	0.04
36	Au	1172	1165	0.10
37	Au	1010	1004	0.16
38	Au	893	888	0.76
39	Au	777	773	1.06
40	Au	723	719	2.54
41	Au	721	717	7.42
42	Au	251	249	0.00
43	Au	158	157	0.00
44	Au	130	129	0.00
45	Au	58	57	0.00
46	Au	30	30	0.00
47	Bg	3038	3020	0.00
48	Bg	2996	2979	0.00
49	Bg	2981	2964	0.00
50	Bg	2964	2947	0.00
51	Bg	2957	2940	0.00
52	Bg	1421	1412	0.00
53	Bg	1285	1278	0.00
54	Bg	1271	1264	0.00
55	Bg	1266	1259	0.00
56	Bg	1206	1199	0.00
57	Bg	1152	1145	0.00
58	Bg	956	951	0.00
59	Bg	832	827	0.00
60	Bg	740	736	0.00
61	Bg	720	716	0.00
62	Bg	250	248	0.00
63	Bg	167	166	0.00
64	Bg	111	110	0.00
65	Bg	78	77	0.00
66	Bu	3047	3029	67.78
67	Bu	2962	2944	78.73
68	Bu	2950	2933	201.34
69	Bu	2944	2927	41.67
70	Bu	2934	2917	5.71
71	Bu	2932	2915	0.39
72	Bu	1438	1430	7.65
73	Bu	1431	1422	1.63
74	Bu	1418	1410	0.77
75	Bu	1409	1401	0.61
76	Bu	1406	1398	0.02
77	Bu	1353	1345	0.45
78	Bu	1347	1339	2.73
79	Bu	1322	1314	2.05
80	Bu	1255	1248	2.98
81	Bu	1181	1174	7.10
82	Bu	1081	1074	2.93
83	Bu	1066	1060	0.21
84	Bu	1047	1041	0.41
85	Bu	983	977	0.01
86	Bu	883	878	4.11
87	Bu	460	458	0.05
88	Bu	392	390	0.13
89	Bu	232	231	0.02
90	Bu	53	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64384.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 64011.4 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 PBEPBE/cc-pVDZ

A	B	C
0.28053	0.00837	0.00825

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.767	0.000
C2	-0.003	-0.767	0.000
C3	-1.398	1.389	0.000
C4	1.398	-1.389	0.000
C5	-1.398	2.922	0.000
C6	1.398	-2.922	0.000
C7	-2.801	3.542	0.000
C8	2.801	-3.542	0.000
C9	-2.789	5.072	0.000
C10	2.789	-5.072	0.000
H11	0.569	1.132	0.887
H12	0.569	1.132	-0.887
H13	-0.569	-1.132	0.887
H14	-0.569	-1.132	-0.887
H15	-1.963	1.022	-0.887
H16	-1.963	1.022	0.887
H17	1.963	-1.022	-0.887
H18	1.963	-1.022	0.887
H19	-0.834	3.290	0.888
H20	-0.834	3.290	-0.888
H21	0.834	-3.290	0.888
H22	0.834	-3.290	-0.888
H23	-3.363	3.172	-0.887
H24	-3.363	3.172	0.887
H25	3.363	-3.172	-0.887
H26	3.363	-3.172	0.887
H27	-3.815	5.492	0.000
H28	-2.264	5.471	0.894
H29	-2.264	5.471	-0.894
H30	3.815	-5.492	0.000
H31	2.264	-5.471	0.894
H32	2.264	-5.471	-0.894

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		1.5332	1.5331	2.5677	2.5707	3.9435	3.9447	5.1369	5.1316	6.4695	1.1141	1.1141	2.1725	2.1725	2.1720	2.1720	2.7977	2.7977	2.8031	2.8031	4.2352	4.2352	4.2309	4.2309	5.2524	5.2524	6.0752	5.2982	5.2982	7.3284	6.6948	6.6948
C2	1.5332		2.5677	1.5331	3.9435	2.5707	5.1369	3.9447	6.4695	5.1316	2.1725	2.1725	1.1141	1.1141	2.7977	2.7977	2.1720	2.1720	4.2352	4.2352	2.8031	2.8031	5.2524	5.2524	4.2309	4.2309	7.3284	6.6948	6.6948	6.0752	5.2982	5.2982
C3	1.5331	2.5677		3.9415	1.5329	5.1383	2.5692	6.4761	3.9372	7.6993	2.1729	2.1729	2.7987	2.7987	1.1142	1.1142	4.2304	4.2304	2.1729	2.1729	5.2598	5.2598	2.7975	2.7975	6.6525	6.6525	4.7622	4.2677	4.2677	8.6330	7.8276	7.8276
C4	2.5677	1.5331	3.9415		5.1383	1.5329	6.4761	2.5692	7.6993	3.9372	2.7987	2.7987	2.1729	2.1729	4.2304	4.2304	1.1142	1.1142	5.2598	5.2598	2.1729	2.1729	6.6525	6.6525	2.7975	2.7975	8.6330	7.8276	7.8276	4.7622	4.2677	4.2677
C5	2.5707	3.9435	1.5329	5.1383		6.4783	1.5333	7.7075	2.5610	9.0243	2.8032	2.8032	4.2323	4.2323	2.1720	2.1720	5.2570	5.2570	1.1144	1.1144	6.6604	6.6604	2.1701	2.1701	7.7838	7.7838	3.5282	2.8368	2.8368	9.8982	9.2007	9.2007
C6	3.9435	2.5707	5.1383	1.5329	6.4783		7.7075	1.5333	9.0243	2.5610	4.2323	4.2323	2.8032	2.8032	5.2570	5.2570	2.1720	2.1720	6.6604	6.6604	1.1144	1.1144	7.7838	7.7838	2.1701	2.1701	9.8982	9.2007	9.2007	3.5282	2.8368	2.8368
C7	3.9447	5.1369	2.5692	6.4761	1.5333	7.7075		9.0303	1.5309	10.2685	4.2360	4.2360	5.2550	5.2550	2.7998	2.7998	6.6561	6.6561	2.1723	2.1723	7.7893	7.7893	1.1133	1.1133	9.1568	9.1568	2.1987	2.1932	2.1932	11.1972	10.3768	10.3768
C8	5.1369	3.9447	6.4761	2.5692	7.7075	1.5333	9.0303		10.2685	1.5309	5.2550	5.2550	4.2360	4.2360	6.6561	6.6561	2.7998	2.7998	7.7893	7.7893	2.1723	2.1723	9.1568	9.1568	1.1133	1.1133	11.1972	10.3768	10.3768	2.1987	2.1932	2.1932
C9	5.1316	6.4695	3.9372	7.6993	2.5610	9.0243	1.5309	10.2685		11.5770	5.2520	5.2520	6.6495	6.6495	4.2283	4.2283	7.7785	7.7785	2.7902	2.7902	9.1568	9.1568	2.1744	2.1744	10.3247	10.3247	1.1088	1.1105	1.1105	12.4588	11.7259	11.7259
C10	6.4695	5.1316	7.6993	3.9372	9.0243	2.5610	10.2685	1.5309	11.5770		6.6495	6.6495	5.2520	5.2520	7.7785	7.7785	4.2283	4.2283	9.1568	9.1568	2.7902	2.7902	10.3247	10.3247	2.1744	2.1744	12.4588	11.7259	11.7259	1.1088	1.1105	1.1105
H11	1.1141	2.1725	2.1729	2.7987	2.8032	4.2323	4.2360	5.2550	5.2520	6.6495		1.7750	2.5340	3.0938	3.0938	2.5341	3.1199	2.5659	2.5737	3.1264	4.4306	4.7729	4.7712	4.4290	5.4298	5.1317	6.2460	5.1816	5.4792	7.4305	6.8176	7.0465
H12	1.1141	2.1725	2.1729	2.7987	2.8032	4.2323	4.2360	5.2550	5.2520	6.6495	1.7750		3.0938	2.5340	2.5341	3.0938	2.5659	3.1199	3.1264	2.5737	4.7729	4.4306	4.4290	4.7712	5.1317	5.4298	6.2460	5.4792	5.1816	7.4305	7.0465	6.8176
H13	2.1725	1.1141	2.7987	2.1729	4.2323	2.8032	5.2550	4.2360	6.6495	5.2520	2.5340	3.0938		1.7750	3.1199	2.5659	3.0938	2.5341	4.4306	4.7729	2.5737	3.1264	5.4298	5.1317	4.7712	4.4290	7.4305	6.8176	7.0465	6.2460	5.1816	5.4792
H14	2.1725	1.1141	2.7987	2.1729	4.2323	2.8032	5.2550	4.2360	6.6495	5.2520	3.0938	2.5340	1.7750		2.5659	3.1199	2.5341	3.0938	4.7729	4.4306	3.1264	2.5737	5.1317	5.4298	4.4290	4.7712	7.4305	7.0465	6.8176	6.2460	5.4792	5.1816
H15	2.1720	2.7977	1.1142	4.2304	2.1720	5.2570	2.7998	6.6561	4.2283	7.7785	3.0938	2.5341	3.1199	2.5659		1.7746	4.4260	4.7685	3.0940	2.5343	5.4374	5.1396	2.5658	3.1195	6.7787	7.0071	4.9197	4.8023	4.4598	8.7524	7.9496	7.7475
H16	2.1720	2.7977	1.1142	4.2304	2.1720	5.2570	2.7998	6.6561	4.2283	7.7785	2.5341	3.0938	2.5659	3.1199	1.7746		4.7685	4.4260	2.5343	3.0940	5.1396	5.4374	3.1195	2.5658	7.0071	6.7787	4.9197	4.4598	4.8023	8.7524	7.7475	7.9496
H17	2.7977	2.1720	4.2304	1.1142	5.2570	2.1720	6.6561	2.7998	7.7785	4.2283	3.1199	2.5659	3.0938	2.5341	4.4260	4.7685		1.7746	5.4374	5.1396	3.0940	2.5343	6.7787	7.0071	2.5658	3.1195	8.7524	7.9496	7.7475	4.9197	4.8023	4.4598
H18	2.7977	2.1720	4.2304	1.1142	5.2570	2.1720	6.6561	2.7998	7.7785	4.2283	2.5659	3.1199	2.5341	3.0938	4.7685	4.4260	1.7746		5.1396	5.4374	2.5343	3.0940	7.0071	6.7787	3.1195	2.5658	8.7524	7.7475	7.9496	4.9197	4.4598	4.8023
H19	2.8031	4.2352	2.1729	5.2598	1.1144	6.6604	2.1723	7.7893	2.7902	9.1568	2.5737	3.1264	4.4306	4.7729	3.0940	2.5343	5.4374	5.1396		1.7750	6.7888	7.0170	3.0917	2.5318	7.9071	7.7054	3.8109	2.6079	3.1582	9.9767	9.2931	9.4622
H20	2.8031	4.2352	2.1729	5.2598	1.1144	6.6604	2.1723	7.7893	2.7902	9.1568	3.1264	2.5737	4.7729	4.4306	2.5343	3.0940	5.1396	5.4374	1.7750		7.0170	6.7888	2.5318	3.0917	7.7054	7.9071	3.8109	3.1582	2.6079	9.9767	9.4622	9.2931
H21	4.2352	2.8031	5.2598	2.1729	6.6604	1.1144	7.7893	2.1723	9.1568	2.7902	4.4306	4.7729	2.5737	3.1264	5.4374	5.1396	3.0940	2.5343	6.7888	7.0170		1.7750	7.9071	7.7054	3.0917	2.5318	9.9767	9.2931	9.4622	3.8109	2.6079	3.1582
H22	4.2352	2.8031	5.2598	2.1729	6.6604	1.1144	7.7893	2.1723	9.1568	2.7902	4.7729	4.4306	3.1264	2.5737	5.1396	5.4374	2.5343	3.0940	7.0170	6.7888	1.7750		7.7054	7.9071	2.5318	3.0917	9.9767	9.4622	9.2931	3.8109	3.1582	2.6079
H23	4.2309	5.2524	2.7975	6.6525	2.1701	7.7838	1.1133	9.1568	2.1744	10.3247	4.7712	4.4290	5.4298	5.1317	2.5658	3.1195	6.7787	7.0071	3.0917	2.5318	7.9071	7.7054		1.7739	9.2455	9.4142	2.5249	3.1089	2.5484	11.2861	10.4659	10.3133
H24	4.2309	5.2524	2.7975	6.6525	2.1701	7.7838	1.1133	9.1568	2.1744	10.3247	4.4290	4.7712	5.1317	5.4298	3.1195	2.5658	7.0071	6.7787	2.5318	3.0917	7.7054	7.9071	1.7739		9.4142	9.2455	2.5249	2.5484	3.1089	11.2861	10.3133	10.4659
H25	5.2524	4.2309	6.6525	2.7975	7.7838	2.1701	9.1568	1.1133	10.3247	2.1744	5.4298	5.1317	4.7712	4.4290	6.7787	7.0071	2.5658	3.1195	7.9071	7.7054	3.0917	2.5318	9.2455	9.4142		1.7739	11.2861	10.4659	10.3133	2.5249	3.1089	2.5484
H26	5.2524	4.2309	6.6525	2.7975	7.7838	2.1701	9.1568	1.1133	10.3247	2.1744	5.1317	5.4298	4.4290	4.7712	7.0071	6.7787	3.1195	2.5658	7.7054	7.9071	2.5318	3.0917	9.4142	9.2455	1.7739		11.2861	10.3133	10.4659	2.5249	2.5484	3.1089
H27	6.0752	7.3284	4.7622	8.6330	3.5282	9.8982	2.1987	11.1972	1.1088	12.4588	6.2460	6.2460	7.4305	7.4305	4.9197	4.9197	8.7524	8.7524	3.8109	3.8109	9.9767	9.9767	2.5249	2.5249	11.2861	11.2861		1.7902	1.7902	13.3745	12.5678	12.5678
H28	5.2982	6.6948	4.2677	7.8276	2.8368	9.2007	2.1932	10.3768	1.1105	11.7259	5.1816	5.4792	6.8176	7.0465	4.8023	4.4598	7.9496	7.7475	2.6079	3.1582	9.2931	9.4622	3.1089	2.5484	10.4659	10.3133	1.7902		1.7875	12.5678	11.8422	11.9763
H29	5.2982	6.6948	4.2677	7.8276	2.8368	9.2007	2.1932	10.3768	1.1105	11.7259	5.4792	5.1816	7.0465	6.8176	4.4598	4.8023	7.7475	7.9496	3.1582	2.6079	9.4622	9.2931	2.5484	3.1089	10.3133	10.4659	1.7902	1.7875		12.5678	11.9763	11.8422
H30	7.3284	6.0752	8.6330	4.7622	9.8982	3.5282	11.1972	2.1987	12.4588	1.1088	7.4305	7.4305	6.2460	6.2460	8.7524	8.7524	4.9197	4.9197	9.9767	9.9767	3.8109	3.8109	11.2861	11.2861	2.5249	2.5249	13.3745	12.5678	12.5678		1.7902	1.7902
H31	6.6948	5.2982	7.8276	4.2677	9.2007	2.8368	10.3768	2.1932	11.7259	1.1105	6.8176	7.0465	5.1816	5.4792	7.9496	7.7475	4.8023	4.4598	9.2931	9.4622	2.6079	3.1582	10.4659	10.3133	3.1089	2.5484	12.5678	11.8422	11.9763	1.7902		1.7875
H32	6.6948	5.2982	7.8276	4.2677	9.2007	2.8368	10.3768	2.1932	11.7259	1.1105	7.0465	6.8176	5.4792	5.1816	7.7475	7.9496	4.4598	4.8023	9.4622	9.2931	3.1582	2.6079	10.3133	10.4659	2.5484	3.1089	12.5678	11.9763	11.8422	1.7902	1.7875

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.733		C1	C2	H13	109.280
C1	C2	H14	109.280		C1	C3	C5	113.953
C1	C3	H15	109.242		C1	C3	H16	109.242
C2	C1	C3	113.733		C2	C1	H11	109.280
C2	C1	H12	109.280		C2	C4	C6	113.953
C2	C4	H17	109.242		C2	C4	H18	109.242
C3	C1	H11	109.312		C3	C1	H12	109.312
C3	C5	C7	113.840		C3	C5	H19	109.309
C3	C5	H20	109.309		C4	C2	H13	109.312
C4	C2	H14	109.312		C4	C6	C8	113.840
C4	C6	H21	109.309		C4	C6	H22	109.309
C5	C3	H15	109.251		C5	C3	H16	109.251
C5	C7	C9	113.393		C5	C7	H23	109.130
C5	C7	H24	109.130		C6	C4	H17	109.251
C6	C4	H18	109.251		C6	C8	C10	113.393
C6	C8	H25	109.130		C6	C8	H26	109.130
C7	C5	H19	109.240		C7	C5	H20	109.240
C7	C9	H27	111.805		C7	C9	H28	111.269
C7	C9	H29	111.269		C8	C6	H21	109.240
C8	C6	H22	109.240		C8	C10	H30	111.805
C8	C10	H31	111.269		C8	C10	H32	111.269
C9	C7	H23	109.629		C9	C7	H24	109.629
C10	C8	H25	109.629		C10	C8	H26	109.629
H11	C1	H12	105.606		H13	C2	H14	105.606
H15	C3	H16	105.564		H17	C4	H18	105.564
H19	C5	H20	105.574		H21	C6	H22	105.574
H23	C7	H24	105.635		H25	C8	H26	105.635
H27	C9	H28	107.544		H27	C9	H29	107.544
H28	C9	H29	107.184		H30	C10	H31	107.544
H30	C10	H32	107.544		H31	C10	H32	107.184

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.033
2	C	-0.033
3	C	-0.033
4	C	-0.033
5	C	-0.037
6	C	-0.037
7	C	-0.068
8	C	-0.068
9	C	-0.044
10	C	-0.044
11	H	0.016
12	H	0.016
13	H	0.016
14	H	0.016
15	H	0.015
16	H	0.015
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.015
21	H	0.015
22	H	0.015
23	H	0.019
24	H	0.019
25	H	0.019
26	H	0.019
27	H	0.025
28	H	0.030
29	H	0.030
30	H	0.025
31	H	0.030
32	H	0.030

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 -69.022 0.006 0.000 y 0.006 -70.281 0.000 z 0.000 0.000 -67.647

Traceless   x y z x -0.058 0.006 0.000 y 0.006 -1.947 0.000 z 0.000 0.000 2.004

Polar 3z2-r2 4.009 x2-y2 1.259 xy 0.006 xz 0.000 yz 0.000

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

	x	y	z
x	17.810	-3.308	0.000
y	-3.308	21.391	0.000
z	0.000	0.000	15.006

<r²> (average value of r²) Ų

<r2>	1272.412
(<r2>)1/2	35.671