All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-394.340389
Energy at 298.15K	-394.364065
HF Energy	-394.340389
Nuclear repulsion energy	515.904447

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 B3LYP/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	3110	2987	0.00
2	Ag	3041	2920	0.00
3	Ag	3028	2907	0.00
4	Ag	3017	2897	0.00
5	Ag	3013	2893	0.00
6	Ag	3009	2890	0.00
7	Ag	1543	1482	0.00
8	Ag	1533	1472	0.00
9	Ag	1520	1460	0.00
10	Ag	1517	1457	0.00
11	Ag	1513	1453	0.00
12	Ag	1440	1383	0.00
13	Ag	1427	1370	0.00
14	Ag	1421	1365	0.00
15	Ag	1372	1317	0.00
16	Ag	1294	1242	0.00
17	Ag	1161	1115	0.00
18	Ag	1078	1035	0.00
19	Ag	1074	1032	0.00
20	Ag	1042	1001	0.00
21	Ag	1020	980	0.00
22	Ag	899	863	0.00
23	Ag	502	482	0.00
24	Ag	359	345	0.00
25	Ag	222	213	0.00
26	Ag	134	129	0.00
27	Au	3106	2982	142.13
28	Au	3077	2954	211.35
29	Au	3061	2939	6.31
30	Au	3042	2921	0.04
31	Au	3031	2911	0.06
32	Au	1530	1469	11.51
33	Au	1355	1301	0.01
34	Au	1348	1294	0.73
35	Au	1311	1259	0.11
36	Au	1242	1192	0.03
37	Au	1064	1021	0.12
38	Au	939	902	0.57
39	Au	812	780	0.82
40	Au	747	717	1.28
41	Au	739	709	6.52
42	Au	251	241	0.00
43	Au	156	150	0.00
44	Au	130	125	0.00
45	Au	55	53	0.00
46	Au	31	30	0.00
47	Bg	3106	2982	0.00
48	Bg	3069	2947	0.00
49	Bg	3051	2930	0.00
50	Bg	3035	2915	0.00
51	Bg	3030	2910	0.00
52	Bg	1530	1469	0.00
53	Bg	1356	1302	0.00
54	Bg	1344	1290	0.00
55	Bg	1336	1283	0.00
56	Bg	1277	1226	0.00
57	Bg	1220	1172	0.00
58	Bg	1006	966	0.00
59	Bg	872	837	0.00
60	Bg	769	738	0.00
61	Bg	739	710	0.00
62	Bg	251	241	0.00
63	Bg	166	159	0.00
64	Bg	109	104	0.00
65	Bg	78	75	0.00
66	Bu	3110	2987	91.05
67	Bu	3041	2920	88.97
68	Bu	3030	2909	231.42
69	Bu	3023	2903	7.65
70	Bu	3012	2892	3.73
71	Bu	3010	2890	0.02
72	Bu	1546	1485	5.45
73	Bu	1538	1477	1.49
74	Bu	1526	1466	0.82
75	Bu	1516	1456	0.61
76	Bu	1513	1453	0.01
77	Bu	1440	1383	1.95
78	Bu	1428	1371	1.16
79	Bu	1402	1347	2.17
80	Bu	1334	1281	2.93
81	Bu	1252	1202	6.19
82	Bu	1124	1080	4.57
83	Bu	1078	1035	0.19
84	Bu	1055	1013	0.30
85	Bu	993	954	0.03
86	Bu	910	873	3.20
87	Bu	474	455	0.04
88	Bu	399	383	0.14
89	Bu	241	231	0.02
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66852.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 64198.5 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 B3LYP/6-31G*

A	B	C
0.28336	0.00838	0.00826

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

Geometric Data calculated at B3LYP/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	1.375	0.000
C4	1.411	-1.375	0.000
C5	-1.420	2.909	0.000
C6	1.420	-2.909	0.000
C7	-2.830	3.514	0.000
C8	2.830	-3.514	0.000
C9	-2.830	5.047	0.000
C10	2.830	-5.047	0.000
H11	0.551	1.132	0.879
H12	0.551	1.132	-0.879
H13	-0.551	-1.132	0.879
H14	-0.551	-1.132	-0.879
H15	-1.964	1.009	-0.878
H16	-1.964	1.009	0.878
H17	1.964	-1.009	-0.878
H18	1.964	-1.009	0.878
H19	-0.868	3.276	0.879
H20	-0.868	3.276	-0.879
H21	0.868	-3.276	0.879
H22	0.868	-3.276	-0.879
H23	-3.380	3.148	-0.878
H24	-3.380	3.148	0.878
H25	3.380	-3.148	-0.878
H26	3.380	-3.148	0.878
H27	-3.849	5.448	0.000
H28	-2.315	5.443	0.885
H29	-2.315	5.443	-0.885
H30	3.849	-5.448	0.000
H31	2.315	-5.443	0.885
H32	2.315	-5.443	-0.885

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		1.5343	1.5343	2.5661	2.5684	3.9415	3.9423	5.1333	5.1292	6.4668	1.1002	1.1002	2.1630	2.1630	2.1626	2.1626	2.7912	2.7912	2.7956	2.7956	4.2279	4.2279	4.2254	4.2254	5.2482	5.2482	6.0592	5.2909	5.2909	7.3121	6.6869	6.6869
C2	1.5343		2.5661	1.5343	3.9415	2.5684	5.1333	3.9423	6.4668	5.1292	2.1630	2.1630	1.1002	1.1002	2.7912	2.7912	2.1626	2.1626	4.2279	4.2279	2.7956	2.7956	5.2482	5.2482	4.2254	4.2254	7.3121	6.6869	6.6869	6.0592	5.2909	5.2909
C3	1.5343	2.5661		3.9400	1.5341	5.1345	2.5672	6.4720	3.9364	7.6953	2.1631	2.1631	2.7919	2.7919	1.1003	1.1003	4.2240	4.2240	2.1635	2.1635	5.2531	5.2531	2.7920	2.7920	6.6474	6.6474	4.7476	4.2600	4.2600	8.6155	7.8195	7.8195
C4	2.5661	1.5343	3.9400		5.1345	1.5341	6.4720	2.5672	7.6953	3.9364	2.7919	2.7919	2.1631	2.1631	4.2240	4.2240	1.1003	1.1003	5.2531	5.2531	2.1635	2.1635	6.6474	6.6474	2.7920	2.7920	8.6155	7.8195	7.8195	4.7476	4.2600	4.2600
C5	2.5684	3.9415	1.5341	5.1345		6.4738	1.5342	7.7017	2.5607	9.0193	2.7952	2.7952	4.2254	4.2254	2.1624	2.1624	5.2507	5.2507	1.1004	1.1004	6.6527	6.6527	2.1615	2.1615	7.7784	7.7784	3.5144	2.8292	2.8292	9.8797	9.1914	9.1914
C6	3.9415	2.5684	5.1345	1.5341	6.4738		7.7017	1.5342	9.0193	2.5607	4.2254	4.2254	2.7952	2.7952	5.2507	5.2507	2.1624	2.1624	6.6527	6.6527	1.1004	1.1004	7.7784	7.7784	2.1615	2.1615	9.8797	9.1914	9.1914	3.5144	2.8292	2.8292
C7	3.9423	5.1333	2.5672	6.4720	1.5342	7.7017		9.0239	1.5322	10.2625	4.2279	4.2279	5.2490	5.2490	2.7926	2.7926	6.6489	6.6489	2.1622	2.1622	7.7816	7.7816	1.0994	1.0994	9.1503	9.1503	2.1863	2.1828	2.1828	11.1776	10.3673	10.3673
C8	5.1333	3.9423	6.4720	2.5672	7.7017	1.5342	9.0239		10.2625	1.5322	5.2490	5.2490	4.2279	4.2279	6.6489	6.6489	2.7926	2.7926	7.7816	7.7816	2.1622	2.1622	9.1503	9.1503	1.0994	1.0994	11.1776	10.3673	10.3673	2.1863	2.1828	2.1828
C9	5.1292	6.4668	3.9364	7.6953	2.5607	9.0193	1.5322	10.2625		11.5716	5.2464	5.2464	6.6437	6.6437	4.2218	4.2218	7.7729	7.7729	2.7846	2.7846	9.1493	9.1493	2.1630	2.1630	10.3195	10.3195	1.0961	1.0971	1.0971	12.4400	11.7165	11.7165
C10	6.4668	5.1292	7.6953	3.9364	9.0193	2.5607	10.2625	1.5322	11.5716		6.6437	6.6437	5.2464	5.2464	7.7729	7.7729	4.2218	4.2218	9.1493	9.1493	2.7846	2.7846	10.3195	10.3195	2.1630	2.1630	12.4400	11.7165	11.7165	1.0961	1.0971	1.0971
H11	1.1002	2.1630	2.1631	2.7919	2.7952	4.2254	4.2279	5.2490	5.2464	6.6437		1.7571	2.5173	3.0699	3.0697	2.5172	3.1091	2.5650	2.5711	3.1141	4.4191	4.7556	4.7546	4.4182	5.4233	5.1310	6.2262	5.1766	5.4686	7.4129	6.8071	7.0317
H12	1.1002	2.1630	2.1631	2.7919	2.7952	4.2254	4.2279	5.2490	5.2464	6.6437	1.7571		3.0699	2.5173	2.5172	3.0697	2.5650	3.1091	3.1141	2.5711	4.7556	4.4191	4.4182	4.7546	5.1310	5.4233	6.2262	5.4686	5.1766	7.4129	7.0317	6.8071
H13	2.1630	1.1002	2.7919	2.1631	4.2254	2.7952	5.2490	4.2279	6.6437	5.2464	2.5173	3.0699		1.7571	3.1091	2.5650	3.0697	2.5172	4.4191	4.7556	2.5711	3.1141	5.4233	5.1310	4.7546	4.4182	7.4129	6.8071	7.0317	6.2262	5.1766	5.4686
H14	2.1630	1.1002	2.7919	2.1631	4.2254	2.7952	5.2490	4.2279	6.6437	5.2464	3.0699	2.5173	1.7571		2.5650	3.1091	2.5172	3.0697	4.7556	4.4191	3.1141	2.5711	5.1310	5.4233	4.4182	4.7546	7.4129	7.0317	6.8071	6.2262	5.4686	5.1766
H15	2.1626	2.7912	1.1003	4.2240	2.1624	5.2507	2.7926	6.6489	4.2218	7.7729	3.0697	2.5172	3.1091	2.5650		1.7568	4.4153	4.7520	3.0700	2.5175	5.4283	5.1361	2.5659	3.1095	6.7707	6.9948	4.9025	4.7841	4.4474	8.7327	7.9399	7.7417
H16	2.1626	2.7912	1.1003	4.2240	2.1624	5.2507	2.7926	6.6489	4.2218	7.7729	2.5172	3.0697	2.5650	3.1091	1.7568		4.7520	4.4153	2.5175	3.0700	5.1361	5.4283	3.1095	2.5659	6.9948	6.7707	4.9025	4.4474	4.7841	8.7327	7.7417	7.9399
H17	2.7912	2.1626	4.2240	1.1003	5.2507	2.1624	6.6489	2.7926	7.7729	4.2218	3.1091	2.5650	3.0697	2.5172	4.4153	4.7520		1.7568	5.4283	5.1361	3.0700	2.5175	6.7707	6.9948	2.5659	3.1095	8.7327	7.9399	7.7417	4.9025	4.7841	4.4474
H18	2.7912	2.1626	4.2240	1.1003	5.2507	2.1624	6.6489	2.7926	7.7729	4.2218	2.5650	3.1091	2.5172	3.0697	4.7520	4.4153	1.7568		5.1361	5.4283	2.5175	3.0700	6.9948	6.7707	3.1095	2.5659	8.7327	7.7417	7.9399	4.9025	4.4474	4.7841
H19	2.7956	4.2279	2.1635	5.2531	1.1004	6.6527	2.1622	7.7816	2.7846	9.1493	2.5711	3.1141	4.4191	4.7556	3.0700	2.5175	5.4283	5.1361		1.7570	6.7779	7.0020	3.0681	2.5155	7.8998	7.7020	3.7919	2.6056	3.1460	9.9569	9.2815	9.4475
H20	2.7956	4.2279	2.1635	5.2531	1.1004	6.6527	2.1622	7.7816	2.7846	9.1493	3.1141	2.5711	4.7556	4.4191	2.5175	3.0700	5.1361	5.4283	1.7570		7.0020	6.7779	2.5155	3.0681	7.7020	7.8998	3.7919	3.1460	2.6056	9.9569	9.4475	9.2815
H21	4.2279	2.7956	5.2531	2.1635	6.6527	1.1004	7.7816	2.1622	9.1493	2.7846	4.4191	4.7556	2.5711	3.1141	5.4283	5.1361	3.0700	2.5175	6.7779	7.0020		1.7570	7.8998	7.7020	3.0681	2.5155	9.9569	9.2815	9.4475	3.7919	2.6056	3.1460
H22	4.2279	2.7956	5.2531	2.1635	6.6527	1.1004	7.7816	2.1622	9.1493	2.7846	4.7556	4.4191	3.1141	2.5711	5.1361	5.4283	2.5175	3.0700	7.0020	6.7779	1.7570		7.7020	7.8998	2.5155	3.0681	9.9569	9.4475	9.2815	3.7919	3.1460	2.6056
H23	4.2254	5.2482	2.7920	6.6474	2.1615	7.7784	1.0994	9.1503	2.1630	10.3195	4.7546	4.4182	5.4233	5.1310	2.5659	3.1095	6.7707	6.9948	3.0681	2.5155	7.8998	7.7020		1.7560	9.2389	9.4043	2.5062	3.0830	2.5295	11.2669	10.4572	10.3076
H24	4.2254	5.2482	2.7920	6.6474	2.1615	7.7784	1.0994	9.1503	2.1630	10.3195	4.4182	4.7546	5.1310	5.4233	3.1095	2.5659	6.9948	6.7707	2.5155	3.0681	7.7020	7.8998	1.7560		9.4043	9.2389	2.5062	2.5295	3.0830	11.2669	10.3076	10.4572
H25	5.2482	4.2254	6.6474	2.7920	7.7784	2.1615	9.1503	1.0994	10.3195	2.1630	5.4233	5.1310	4.7546	4.4182	6.7707	6.9948	2.5659	3.1095	7.8998	7.7020	3.0681	2.5155	9.2389	9.4043		1.7560	11.2669	10.4572	10.3076	2.5062	3.0830	2.5295
H26	5.2482	4.2254	6.6474	2.7920	7.7784	2.1615	9.1503	1.0994	10.3195	2.1630	5.1310	5.4233	4.4182	4.7546	6.9948	6.7707	3.1095	2.5659	7.7020	7.8998	2.5155	3.0681	9.4043	9.2389	1.7560		11.2669	10.3076	10.4572	2.5062	2.5295	3.0830
H27	6.0592	7.3121	4.7476	8.6155	3.5144	9.8797	2.1863	11.1776	1.0961	12.4400	6.2262	6.2262	7.4129	7.4129	4.9025	4.9025	8.7327	8.7327	3.7919	3.7919	9.9569	9.9569	2.5062	2.5062	11.2669	11.2669		1.7708	1.7708	13.3419	12.5459	12.5459
H28	5.2909	6.6869	4.2600	7.8195	2.8292	9.1914	2.1828	10.3673	1.0971	11.7165	5.1766	5.4686	6.8071	7.0317	4.7841	4.4474	7.9399	7.7417	2.6056	3.1460	9.2815	9.4475	3.0830	2.5295	10.4572	10.3076	1.7708		1.7692	12.5459	11.8292	11.9608
H29	5.2909	6.6869	4.2600	7.8195	2.8292	9.1914	2.1828	10.3673	1.0971	11.7165	5.4686	5.1766	7.0317	6.8071	4.4474	4.7841	7.7417	7.9399	3.1460	2.6056	9.4475	9.2815	2.5295	3.0830	10.3076	10.4572	1.7708	1.7692		12.5459	11.9608	11.8292
H30	7.3121	6.0592	8.6155	4.7476	9.8797	3.5144	11.1776	2.1863	12.4400	1.0961	7.4129	7.4129	6.2262	6.2262	8.7327	8.7327	4.9025	4.9025	9.9569	9.9569	3.7919	3.7919	11.2669	11.2669	2.5062	2.5062	13.3419	12.5459	12.5459		1.7708	1.7708
H31	6.6869	5.2909	7.8195	4.2600	9.1914	2.8292	10.3673	2.1828	11.7165	1.0971	6.8071	7.0317	5.1766	5.4686	7.9399	7.7417	4.7841	4.4474	9.2815	9.4475	2.6056	3.1460	10.4572	10.3076	3.0830	2.5295	12.5459	11.8292	11.9608	1.7708		1.7692
H32	6.6869	5.2909	7.8195	4.2600	9.1914	2.8292	10.3673	2.1828	11.7165	1.0971	7.0317	6.8071	5.4686	5.1766	7.7417	7.9399	4.4474	4.7841	9.4475	9.2815	3.1460	2.6056	10.3076	10.4572	2.5295	3.0830	12.5459	11.9608	11.8292	1.7708	1.7692

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.492		C1	C2	H13	109.269
C1	C2	H14	109.269		C1	C3	C5	113.662
C1	C3	H15	109.237		C1	C3	H16	109.237
C2	C1	C3	113.492		C2	C1	H11	109.269
C2	C1	H12	109.269		C2	C4	C6	113.662
C2	C4	H17	109.237		C2	C4	H18	109.237
C3	C1	H11	109.280		C3	C1	H12	109.280
C3	C5	C7	113.583		C3	C5	H19	109.307
C3	C5	H20	109.307		C4	C2	H13	109.280
C4	C2	H14	109.280		C4	C6	C8	113.583
C4	C6	H21	109.307		C4	C6	H22	109.307
C5	C3	H15	109.234		C5	C3	H16	109.234
C5	C7	C9	113.251		C5	C7	H23	109.208
C5	C7	H24	109.208		C6	C4	H17	109.234
C6	C4	H18	109.234		C6	C8	C10	113.251
C6	C8	H25	109.208		C6	C8	H26	109.208
C7	C5	H19	109.206		C7	C5	H20	109.206
C7	C9	H27	111.496		C7	C9	H28	111.153
C7	C9	H29	111.153		C8	C6	H21	109.206
C8	C6	H22	109.206		C8	C10	H30	111.496
C8	C10	H31	111.153		C8	C10	H32	111.153
C9	C7	H23	109.457		C9	C7	H24	109.457
C10	C8	H25	109.457		C10	C8	H26	109.457
H11	C1	H12	105.976		H13	C2	H14	105.976
H15	C3	H16	105.949		H17	C4	H18	105.949
H19	C5	H20	105.951		H21	C6	H22	105.951
H23	C7	H24	106.003		H25	C8	H26	106.003
H27	C9	H28	107.687		H27	C9	H29	107.687
H28	C9	H29	107.476		H30	C10	H31	107.687
H30	C10	H32	107.687		H31	C10	H32	107.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.253
2	C	-0.253
3	C	-0.252
4	C	-0.252
5	C	-0.245
6	C	-0.245
7	C	-0.246
8	C	-0.246
9	C	-0.441
10	C	-0.441
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.126
19	H	0.126
20	H	0.126
21	H	0.126
22	H	0.126
23	H	0.129
24	H	0.129
25	H	0.129
26	H	0.129
27	H	0.141
28	H	0.141
29	H	0.141
30	H	0.141
31	H	0.141
32	H	0.141

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 -68.468 0.254 0.000 y 0.254 -69.850 0.000 z 0.000 0.000 -66.819

Traceless   x y z x -0.133 0.254 0.000 y 0.254 -2.207 0.000 z 0.000 0.000 2.340

Polar 3z2-r2 4.679 x2-y2 1.383 xy 0.254 xz 0.000 yz 0.000

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

	x	y	z
x	16.038	-2.867	0.000
y	-2.867	18.868	0.000
z	0.000	0.000	13.890

<r²> (average value of r²) Ų

<r2>	1269.605
(<r2>)1/2	35.632