All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-393.777435
Energy at 298.15K	-393.800859
HF Energy	-393.777435
Nuclear repulsion energy	514.973647

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/6-31G**

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	3059	3017	0.00
2	Ag	2976	2936	0.00
3	Ag	2963	2922	0.00
4	Ag	2952	2912	0.00
5	Ag	2945	2905	0.00
6	Ag	2945	2904	0.00
7	Ag	1476	1456	0.00
8	Ag	1466	1445	0.00
9	Ag	1453	1433	0.00
10	Ag	1450	1430	0.00
11	Ag	1445	1425	0.00
12	Ag	1374	1355	0.00
13	Ag	1365	1346	0.00
14	Ag	1360	1341	0.00
15	Ag	1309	1291	0.00
16	Ag	1234	1217	0.00
17	Ag	1127	1112	0.00
18	Ag	1062	1048	0.00
19	Ag	1058	1043	0.00
20	Ag	1015	1001	0.00
21	Ag	1007	993	0.00
22	Ag	878	866	0.00
23	Ag	489	483	0.00
24	Ag	347	342	0.00
25	Ag	219	216	0.00
26	Ag	130	128	0.00
27	Au	3051	3010	101.39
28	Au	3016	2974	193.36
29	Au	3004	2963	3.51
30	Au	2986	2945	0.21
31	Au	2973	2932	0.07
32	Au	1465	1445	12.76
33	Au	1302	1284	0.01
34	Au	1295	1277	0.77
35	Au	1258	1241	0.06
36	Au	1190	1173	0.08
37	Au	1024	1010	0.17
38	Au	902	890	0.81
39	Au	781	771	1.13
40	Au	723	713	1.55
41	Au	718	708	9.61
42	Au	248	244	0.00
43	Au	156	154	0.00
44	Au	128	126	0.00
45	Au	57	56	0.00
46	Au	30	30	0.00
47	Bg	3051	3009	0.00
48	Bg	3010	2969	0.00
49	Bg	2995	2954	0.00
50	Bg	2978	2937	0.00
51	Bg	2971	2930	0.00
52	Bg	1465	1445	0.00
53	Bg	1303	1285	0.00
54	Bg	1290	1272	0.00
55	Bg	1283	1266	0.00
56	Bg	1224	1208	0.00
57	Bg	1169	1153	0.00
58	Bg	968	954	0.00
59	Bg	838	827	0.00
60	Bg	742	732	0.00
61	Bg	717	707	0.00
62	Bg	247	244	0.00
63	Bg	164	162	0.00
64	Bg	110	108	0.00
65	Bg	76	75	0.00
66	Bu	3059	3017	72.15
67	Bu	2976	2935	85.06
68	Bu	2964	2924	195.49
69	Bu	2958	2918	25.63
70	Bu	2947	2907	4.15
71	Bu	2944	2904	0.29
72	Bu	1478	1458	7.70
73	Bu	1472	1451	1.22
74	Bu	1459	1439	0.69
75	Bu	1449	1429	0.50
76	Bu	1445	1425	0.00
77	Bu	1374	1355	2.58
78	Bu	1366	1347	1.63
79	Bu	1340	1322	1.85
80	Bu	1272	1254	2.42
81	Bu	1196	1180	4.01
82	Bu	1087	1072	6.34
83	Bu	1062	1047	0.28
84	Bu	1040	1026	0.35
85	Bu	977	964	0.02
86	Bu	886	873	4.80
87	Bu	460	454	0.06
88	Bu	391	386	0.14
89	Bu	233	229	0.03
90	Bu	55	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64946.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 64056.9 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/6-31G**

A	B	C
0.28150	0.00837	0.00825

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.767	0.000
C2	0.002	-0.767	0.000
C3	-1.411	1.376	0.000
C4	1.411	-1.376	0.000
C5	-1.422	2.911	0.000
C6	1.422	-2.911	0.000
C7	-2.832	3.517	0.000
C8	2.832	-3.517	0.000
C9	-2.832	5.050	0.000
C10	2.832	-5.050	0.000
H11	0.556	1.135	0.883
H12	0.556	1.135	-0.883
H13	-0.556	-1.135	0.883
H14	-0.556	-1.135	-0.883
H15	-1.969	1.007	-0.883
H16	-1.969	1.007	0.883
H17	1.969	-1.007	-0.883
H18	1.969	-1.007	0.883
H19	-0.865	3.281	0.883
H20	-0.865	3.281	-0.883
H21	0.865	-3.281	0.883
H22	0.865	-3.281	-0.883
H23	-3.386	3.146	-0.883
H24	-3.386	3.146	0.883
H25	3.386	-3.146	-0.883
H26	3.386	-3.146	0.883
H27	-3.856	5.458	0.000
H28	-2.313	5.448	0.889
H29	-2.313	5.448	-0.889
H30	3.856	-5.458	0.000
H31	2.313	-5.448	0.889
H32	2.313	-5.448	-0.889

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		1.5350	1.5348	2.5679	2.5708	3.9444	3.9456	5.1373	5.1328	6.4711	1.1076	1.1076	2.1694	2.1694	2.1687	2.1687	2.7953	2.7953	2.8008	2.8008	4.2339	4.2339	4.2296	4.2296	5.2516	5.2516	6.0703	5.2954	5.2954	7.3239	6.6925	6.6925
C2	1.5350		2.5679	1.5348	3.9444	2.5708	5.1373	3.9456	6.4711	5.1328	2.1694	2.1694	1.1076	1.1076	2.7953	2.7953	2.1687	2.1687	4.2339	4.2339	2.8008	2.8008	5.2516	5.2516	4.2296	4.2296	7.3239	6.6925	6.6925	6.0703	5.2954	5.2954
C3	1.5348	2.5679		3.9424	1.5347	5.1387	2.5694	6.4769	3.9388	7.7007	2.1695	2.1695	2.7964	2.7964	1.1077	1.1077	4.2289	4.2289	2.1697	2.1697	5.2589	5.2589	2.7952	2.7952	6.6520	6.6520	4.7576	4.2644	4.2644	8.6282	7.8255	7.8255
C4	2.5679	1.5348	3.9424		5.1387	1.5347	6.4769	2.5694	7.7007	3.9388	2.7964	2.7964	2.1695	2.1695	4.2289	4.2289	1.1077	1.1077	5.2589	5.2589	2.1697	2.1697	6.6520	6.6520	2.7952	2.7952	8.6282	7.8255	7.8255	4.7576	4.2644	4.2644
C5	2.5708	3.9444	1.5347	5.1387		6.4791	1.5350	7.7081	2.5620	9.0260	2.8006	2.8006	4.2310	4.2310	2.1687	2.1687	5.2560	5.2560	1.1077	1.1077	6.6600	6.6600	2.1668	2.1668	7.7837	7.7837	3.5230	2.8326	2.8326	9.8938	9.1988	9.1988
C6	3.9444	2.5708	5.1387	1.5347	6.4791		7.7081	1.5350	9.0260	2.5620	4.2310	4.2310	2.8006	2.8006	5.2560	5.2560	2.1687	2.1687	6.6600	6.6600	1.1077	1.1077	7.7837	7.7837	2.1668	2.1668	9.8938	9.1988	9.1988	3.5230	2.8326	2.8326
C7	3.9456	5.1373	2.5694	6.4769	1.5350	7.7081		9.0312	1.5326	10.2701	4.2343	4.2343	5.2542	5.2542	2.7975	2.7975	6.6554	6.6554	2.1688	2.1688	7.7891	7.7891	1.1065	1.1065	9.1569	9.1569	2.1941	2.1881	2.1881	11.1927	10.3753	10.3753
C8	5.1373	3.9456	6.4769	2.5694	7.7081	1.5350	9.0312		10.2701	1.5326	5.2542	5.2542	4.2343	4.2343	6.6554	6.6554	2.7975	2.7975	7.7891	7.7891	2.1688	2.1688	9.1569	9.1569	1.1065	1.1065	11.1927	10.3753	10.3753	2.1941	2.1881	2.1881
C9	5.1328	6.4711	3.9388	7.7007	2.5620	9.0260	1.5326	10.2701		11.5795	5.2517	5.2517	6.6496	6.6496	4.2272	4.2272	7.7790	7.7790	2.7885	2.7885	9.1575	9.1575	2.1705	2.1705	10.3258	10.3258	1.1022	1.1036	1.1036	12.4554	11.7251	11.7251
C10	6.4711	5.1328	7.7007	3.9388	9.0260	2.5620	10.2701	1.5326	11.5795		6.6496	6.6496	5.2517	5.2517	7.7790	7.7790	4.2272	4.2272	9.1575	9.1575	2.7885	2.7885	10.3258	10.3258	2.1705	2.1705	12.4554	11.7251	11.7251	1.1022	1.1036	1.1036
H11	1.1076	2.1694	2.1695	2.7964	2.8006	4.2310	4.2343	5.2542	5.2517	6.6496		1.7667	2.5276	3.0838	3.0835	2.5273	3.1156	2.5663	2.5739	3.1218	4.4274	4.7668	4.7647	4.4254	5.4279	5.1326	6.2391	5.1802	5.4750	7.4255	6.8141	7.0408
H12	1.1076	2.1694	2.1695	2.7964	2.8006	4.2310	4.2343	5.2542	5.2517	6.6496	1.7667		3.0838	2.5276	2.5273	3.0835	2.5663	3.1156	3.1218	2.5739	4.7668	4.4274	4.4254	4.7647	5.1326	5.4279	6.2391	5.4750	5.1802	7.4255	7.0408	6.8141
H13	2.1694	1.1076	2.7964	2.1695	4.2310	2.8006	5.2542	4.2343	6.6496	5.2517	2.5276	3.0838		1.7667	3.1156	2.5663	3.0835	2.5273	4.4274	4.7668	2.5739	3.1218	5.4279	5.1326	4.7647	4.4254	7.4255	6.8141	7.0408	6.2391	5.1802	5.4750
H14	2.1694	1.1076	2.7964	2.1695	4.2310	2.8006	5.2542	4.2343	6.6496	5.2517	3.0838	2.5276	1.7667		2.5663	3.1156	2.5273	3.0835	4.7668	4.4274	3.1218	2.5739	5.1326	5.4279	4.4254	4.7647	7.4255	7.0408	6.8141	6.2391	5.4750	5.1802
H15	2.1687	2.7953	1.1077	4.2289	2.1687	5.2560	2.7975	6.6554	4.2272	7.7790	3.0835	2.5273	3.1156	2.5663		1.7664	4.4225	4.7622	3.0838	2.5277	5.4353	5.1402	2.5663	3.1151	6.7769	7.0032	4.9142	4.7941	4.4545	8.7464	7.9467	7.7465
H16	2.1687	2.7953	1.1077	4.2289	2.1687	5.2560	2.7975	6.6554	4.2272	7.7790	2.5273	3.0835	2.5663	3.1156	1.7664		4.7622	4.4225	2.5277	3.0838	5.1402	5.4353	3.1151	2.5663	7.0032	6.7769	4.9142	4.4545	4.7941	8.7464	7.7465	7.9467
H17	2.7953	2.1687	4.2289	1.1077	5.2560	2.1687	6.6554	2.7975	7.7790	4.2272	3.1156	2.5663	3.0835	2.5273	4.4225	4.7622		1.7664	5.4353	5.1402	3.0838	2.5277	6.7769	7.0032	2.5663	3.1151	8.7464	7.9467	7.7465	4.9142	4.7941	4.4545
H18	2.7953	2.1687	4.2289	1.1077	5.2560	2.1687	6.6554	2.7975	7.7790	4.2272	2.5663	3.1156	2.5273	3.0835	4.7622	4.4225	1.7664		5.1402	5.4353	2.5277	3.0838	7.0032	6.7769	3.1151	2.5663	8.7464	7.7465	7.9467	4.9142	4.4545	4.7941
H19	2.8008	4.2339	2.1697	5.2589	1.1077	6.6600	2.1688	7.7891	2.7885	9.1575	2.5739	3.1218	4.4274	4.7668	3.0838	2.5277	5.4353	5.1402		1.7665	6.7871	7.0132	3.0812	2.5250	7.9062	7.7065	3.8028	2.6063	3.1518	9.9720	9.2904	9.4579
H20	2.8008	4.2339	2.1697	5.2589	1.1077	6.6600	2.1688	7.7891	2.7885	9.1575	3.1218	2.5739	4.7668	4.4274	2.5277	3.0838	5.1402	5.4353	1.7665		7.0132	6.7871	2.5250	3.0812	7.7065	7.9062	3.8028	3.1518	2.6063	9.9720	9.4579	9.2904
H21	4.2339	2.8008	5.2589	2.1697	6.6600	1.1077	7.7891	2.1688	9.1575	2.7885	4.4274	4.7668	2.5739	3.1218	5.4353	5.1402	3.0838	2.5277	6.7871	7.0132		1.7665	7.9062	7.7065	3.0812	2.5250	9.9720	9.2904	9.4579	3.8028	2.6063	3.1518
H22	4.2339	2.8008	5.2589	2.1697	6.6600	1.1077	7.7891	2.1688	9.1575	2.7885	4.7668	4.4274	3.1218	2.5739	5.1402	5.4353	2.5277	3.0838	7.0132	6.7871	1.7665		7.7065	7.9062	2.5250	3.0812	9.9720	9.4579	9.2904	3.8028	3.1518	2.6063
H23	4.2296	5.2516	2.7952	6.6520	2.1668	7.7837	1.1065	9.1569	2.1705	10.3258	4.7647	4.4254	5.4279	5.1326	2.5663	3.1151	6.7769	7.0032	3.0812	2.5250	7.9062	7.7065		1.7652	9.2448	9.4118	2.5185	3.0968	2.5400	11.2809	10.4639	10.3128
H24	4.2296	5.2516	2.7952	6.6520	2.1668	7.7837	1.1065	9.1569	2.1705	10.3258	4.4254	4.7647	5.1326	5.4279	3.1151	2.5663	7.0032	6.7769	2.5250	3.0812	7.7065	7.9062	1.7652		9.4118	9.2448	2.5185	2.5400	3.0968	11.2809	10.3128	10.4639
H25	5.2516	4.2296	6.6520	2.7952	7.7837	2.1668	9.1569	1.1065	10.3258	2.1705	5.4279	5.1326	4.7647	4.4254	6.7769	7.0032	2.5663	3.1151	7.9062	7.7065	3.0812	2.5250	9.2448	9.4118		1.7652	11.2809	10.4639	10.3128	2.5185	3.0968	2.5400
H26	5.2516	4.2296	6.6520	2.7952	7.7837	2.1668	9.1569	1.1065	10.3258	2.1705	5.1326	5.4279	4.4254	4.7647	7.0032	6.7769	3.1151	2.5663	7.7065	7.9062	2.5250	3.0812	9.4118	9.2448	1.7652		11.2809	10.3128	10.4639	2.5185	2.5400	3.0968
H27	6.0703	7.3239	4.7576	8.6282	3.5230	9.8938	2.1941	11.1927	1.1022	12.4554	6.2391	6.2391	7.4255	7.4255	4.9142	4.9142	8.7464	8.7464	3.8028	3.8028	9.9720	9.9720	2.5185	2.5185	11.2809	11.2809		1.7803	1.7803	13.3648	12.5616	12.5616
H28	5.2954	6.6925	4.2644	7.8255	2.8326	9.1988	2.1881	10.3753	1.1036	11.7251	5.1802	5.4750	6.8141	7.0408	4.7941	4.4545	7.9467	7.7465	2.6063	3.1518	9.2904	9.4579	3.0968	2.5400	10.4639	10.3128	1.7803		1.7781	12.5616	11.8382	11.9710
H29	5.2954	6.6925	4.2644	7.8255	2.8326	9.1988	2.1881	10.3753	1.1036	11.7251	5.4750	5.1802	7.0408	6.8141	4.4545	4.7941	7.7465	7.9467	3.1518	2.6063	9.4579	9.2904	2.5400	3.0968	10.3128	10.4639	1.7803	1.7781		12.5616	11.9710	11.8382
H30	7.3239	6.0703	8.6282	4.7576	9.8938	3.5230	11.1927	2.1941	12.4554	1.1022	7.4255	7.4255	6.2391	6.2391	8.7464	8.7464	4.9142	4.9142	9.9720	9.9720	3.8028	3.8028	11.2809	11.2809	2.5185	2.5185	13.3648	12.5616	12.5616		1.7803	1.7803
H31	6.6925	5.2954	7.8255	4.2644	9.1988	2.8326	10.3753	2.1881	11.7251	1.1036	6.8141	7.0408	5.1802	5.4750	7.9467	7.7465	4.7941	4.4545	9.2904	9.4579	2.6063	3.1518	10.4639	10.3128	3.0968	2.5400	12.5616	11.8382	11.9710	1.7803		1.7781
H32	6.6925	5.2954	7.8255	4.2644	9.1988	2.8326	10.3753	2.1881	11.7251	1.1036	7.0408	6.8141	5.4750	5.1802	7.7465	7.9467	4.4545	4.7941	9.4579	9.2904	3.1518	2.6063	10.3128	10.4639	2.5400	3.0968	12.5616	11.9710	11.8382	1.7803	1.7781

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.547		C1	C2	H13	109.293
C1	C2	H14	109.293		C1	C3	C5	113.763
C1	C3	H15	109.250		C1	C3	H16	109.250
C2	C1	C3	113.547		C2	C1	H11	109.293
C2	C1	H12	109.293		C2	C4	C6	113.763
C2	C4	H17	109.250		C2	C4	H18	109.250
C3	C1	H11	109.311		C3	C1	H12	109.311
C3	C5	C7	113.658		C3	C5	H19	109.328
C3	C5	H20	109.328		C4	C2	H13	109.311
C4	C2	H14	109.311		C4	C6	C8	113.658
C4	C6	H21	109.328		C4	C6	H22	109.328
C5	C3	H15	109.257		C5	C3	H16	109.257
C5	C7	C9	113.268		C5	C7	H23	109.148
C5	C7	H24	109.148		C6	C4	H17	109.257
C6	C4	H18	109.257		C6	C8	C10	113.268
C6	C8	H25	109.148		C6	C8	H26	109.148
C7	C5	H19	109.234		C7	C5	H20	109.234
C7	C9	H27	111.716		C7	C9	H28	111.160
C7	C9	H29	111.160		C8	C6	H21	109.234
C8	C6	H22	109.234		C8	C10	H30	111.716
C8	C10	H31	111.160		C8	C10	H32	111.160
C9	C7	H23	109.597		C9	C7	H24	109.597
C10	C8	H25	109.597		C10	C8	H26	109.597
H11	C1	H12	105.794		H13	C2	H14	105.794
H15	C3	H16	105.756		H17	C4	H18	105.756
H19	C5	H20	105.757		H21	C6	H22	105.757
H23	C7	H24	105.811		H25	C8	H26	105.811
H27	C9	H28	107.631		H27	C9	H29	107.631
H28	C9	H29	107.338		H30	C10	H31	107.631
H30	C10	H32	107.631		H31	C10	H32	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.210
2	C	-0.210
3	C	-0.210
4	C	-0.210
5	C	-0.201
6	C	-0.201
7	C	-0.212
8	C	-0.212
9	C	-0.367
10	C	-0.367
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.105
21	H	0.105
22	H	0.105
23	H	0.109
24	H	0.109
25	H	0.109
26	H	0.109
27	H	0.116
28	H	0.118
29	H	0.118
30	H	0.116
31	H	0.118
32	H	0.118

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 -68.092 0.080 0.000 y 0.080 -69.114 0.000 z 0.000 0.000 -66.802

Traceless   x y z x -0.134 0.080 0.000 y 0.080 -1.667 0.000 z 0.000 0.000 1.801

Polar 3z2-r2 3.602 x2-y2 1.022 xy 0.080 xz 0.000 yz 0.000

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

	x	y	z
x	16.831	-3.226	0.000
y	-3.226	20.052	0.000
z	0.000	0.000	14.335

<r²> (average value of r²) Ų

<r2>	1271.622
(<r2>)1/2	35.660