All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-392.122423
Energy at 298.15K	-392.146324
HF Energy	-392.122423
Nuclear repulsion energy	516.902602

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 mPW1PW91/3-21G*

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	3142	2984	0.00
2	Ag	3067	2913	0.00
3	Ag	3065	2911	0.00
4	Ag	3056	2902	0.00
5	Ag	3049	2896	0.00
6	Ag	3049	2895	0.00
7	Ag	1573	1494	0.00
8	Ag	1561	1482	0.00
9	Ag	1550	1472	0.00
10	Ag	1546	1468	0.00
11	Ag	1540	1463	0.00
12	Ag	1462	1389	0.00
13	Ag	1415	1344	0.00
14	Ag	1403	1333	0.00
15	Ag	1388	1318	0.00
16	Ag	1324	1257	0.00
17	Ag	1174	1114	0.00
18	Ag	1085	1031	0.00
19	Ag	1081	1026	0.00
20	Ag	1048	996	0.00
21	Ag	1020	969	0.00
22	Ag	908	862	0.00
23	Ag	513	487	0.00
24	Ag	367	348	0.00
25	Ag	225	214	0.00
26	Ag	137	130	0.00
27	Au	3143	2984	136.86
28	Au	3127	2969	90.34
29	Au	3109	2952	2.31
30	Au	3089	2934	0.01
31	Au	3076	2921	0.02
32	Au	1569	1490	20.47
33	Au	1386	1316	0.03
34	Au	1377	1307	0.73
35	Au	1340	1273	0.01
36	Au	1262	1199	0.35
37	Au	1104	1049	0.48
38	Au	967	918	1.56
39	Au	831	789	1.96
40	Au	760	721	3.16
41	Au	749	711	14.86
42	Au	254	241	0.00
43	Au	160	152	0.00
44	Au	131	124	0.00
45	Au	59	56	0.00
46	Au	31	30	0.00
47	Bg	3143	2984	0.00
48	Bg	3118	2961	0.00
49	Bg	3099	2943	0.00
50	Bg	3081	2926	0.00
51	Bg	3074	2919	0.00
52	Bg	1569	1490	0.00
53	Bg	1387	1317	0.00
54	Bg	1371	1302	0.00
55	Bg	1366	1297	0.00
56	Bg	1303	1237	0.00
57	Bg	1232	1170	0.00
58	Bg	1040	987	0.00
59	Bg	895	850	0.00
60	Bg	785	745	0.00
61	Bg	750	712	0.00
62	Bg	253	240	0.00
63	Bg	167	159	0.00
64	Bg	113	107	0.00
65	Bg	78	74	0.00
66	Bu	3142	2984	65.53
67	Bu	3068	2914	191.34
68	Bu	3065	2911	33.20
69	Bu	3062	2908	5.66
70	Bu	3052	2898	1.54
71	Bu	3048	2894	0.05
72	Bu	1573	1494	22.02
73	Bu	1566	1487	8.74
74	Bu	1555	1476	1.31
75	Bu	1545	1467	0.05
76	Bu	1541	1463	0.05
77	Bu	1462	1388	14.87
78	Bu	1413	1342	0.26
79	Bu	1406	1335	2.52
80	Bu	1359	1291	0.05
81	Bu	1284	1220	5.89
82	Bu	1142	1085	25.56
83	Bu	1084	1030	0.19
84	Bu	1057	1003	0.22
85	Bu	991	941	0.23
86	Bu	922	875	6.30
87	Bu	484	460	0.12
88	Bu	407	386	0.15
89	Bu	245	233	0.07
90	Bu	59	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67812.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 64394.2 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 mPW1PW91/3-21G*

A	B	C
0.27954	0.00845	0.00833

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.768	0.000
C2	-0.001	-0.768	0.000
C3	-1.418	1.359	0.000
C4	1.418	-1.359	0.000
C5	-1.418	2.896	0.000
C6	1.418	-2.896	0.000
C7	-2.837	3.487	0.000
C8	2.837	-3.487	0.000
C9	-2.820	5.023	0.000
C10	2.820	-5.023	0.000
H11	0.544	1.130	0.884
H12	0.544	1.130	-0.884
H13	-0.544	-1.130	0.884
H14	-0.544	-1.130	-0.884
H15	-1.961	0.997	-0.884
H16	-1.961	0.997	0.884
H17	1.961	-0.997	-0.884
H18	1.961	-0.997	0.884
H19	-0.875	3.258	0.884
H20	-0.875	3.258	-0.884
H21	0.875	-3.258	0.884
H22	0.875	-3.258	-0.884
H23	-3.378	3.123	-0.883
H24	-3.378	3.123	0.883
H25	3.378	-3.123	-0.883
H26	3.378	-3.123	0.883
H27	-3.836	5.432	0.000
H28	-2.299	5.400	0.887
H29	-2.299	5.400	-0.887
H30	3.836	-5.432	0.000
H31	2.299	-5.400	0.887
H32	2.299	-5.400	-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		1.5369	1.5368	2.5563	2.5570	3.9287	3.9296	5.1138	5.1049	6.4414	1.0987	1.0987	2.1637	2.1637	2.1637	2.1637	2.7822	2.7822	2.7836	2.7836	4.2144	4.2144	4.2115	4.2115	5.2274	5.2274	6.0389	5.2468	5.2468	7.2907	6.6424	6.6424
C2	1.5369		2.5563	1.5368	3.9287	2.5570	5.1138	3.9296	6.4414	5.1049	2.1637	2.1637	1.0987	1.0987	2.7822	2.7822	2.1637	2.1637	4.2144	4.2144	2.7836	2.7836	5.2274	5.2274	4.2115	4.2115	7.2907	6.6424	6.6424	6.0389	5.2468	5.2468
C3	1.5368	2.5563		3.9283	1.5366	5.1133	2.5575	6.4487	3.9232	7.6612	2.1640	2.1640	2.7822	2.7822	1.0987	1.0987	4.2130	4.2130	2.1640	2.1640	5.2307	5.2307	2.7805	2.7805	6.6231	6.6231	4.7366	4.2302	4.2302	8.5862	7.7647	7.7647
C4	2.5563	1.5368	3.9283		5.1133	1.5366	6.4487	2.5575	7.6612	3.9232	2.7822	2.7822	2.1640	2.1640	4.2130	4.2130	1.0987	1.0987	5.2307	5.2307	2.1640	2.1640	6.6231	6.6231	2.7805	2.7805	8.5862	7.7647	7.7647	4.7366	4.2302	4.2302
C5	2.5570	3.9287	1.5366	5.1133		6.4485	1.5369	7.6708	2.5480	8.9816	2.7836	2.7836	4.2132	4.2132	2.1635	2.1635	5.2299	5.2299	1.0988	1.0988	6.6266	6.6266	2.1613	2.1613	7.7461	7.7461	3.5042	2.7993	2.7993	9.8465	9.1338	9.1338
C6	3.9287	2.5570	5.1133	1.5366	6.4485		7.6708	1.5369	8.9816	2.5480	4.2132	4.2132	2.7836	2.7836	5.2299	5.2299	2.1635	2.1635	6.6266	6.6266	1.0988	1.0988	7.7461	7.7461	2.1613	2.1613	9.8465	9.1338	9.1338	3.5042	2.7993	2.7993
C7	3.9296	5.1138	2.5575	6.4487	1.5369	7.6708		8.9901	1.5363	10.2187	4.2148	4.2148	5.2302	5.2302	2.7836	2.7836	6.6260	6.6260	2.1634	2.1634	7.7498	7.7498	1.0977	1.0977	9.1152	9.1152	2.1867	2.1765	2.1765	11.1387	10.3026	10.3026
C8	5.1138	3.9296	6.4487	2.5575	7.6708	1.5369	8.9901		10.2187	1.5363	5.2302	5.2302	4.2148	4.2148	6.6260	6.6260	2.7836	2.7836	7.7498	7.7498	2.1634	2.1634	9.1152	9.1152	1.0977	1.0977	11.1387	10.3026	10.3026	2.1867	2.1765	2.1765
C9	5.1049	6.4414	3.9232	7.6612	2.5480	8.9816	1.5363	10.2187		11.5213	5.2206	5.2206	6.6199	6.6199	4.2106	4.2106	7.7384	7.7384	2.7709	2.7709	9.1116	9.1116	2.1682	2.1682	10.2738	10.2738	1.0949	1.0958	1.0958	12.3941	11.6464	11.6464
C10	6.4414	5.1049	7.6612	3.9232	8.9816	2.5480	10.2187	1.5363	11.5213		6.6199	6.6199	5.2206	5.2206	7.7384	7.7384	4.2106	4.2106	9.1116	9.1116	2.7709	2.7709	10.2738	10.2738	2.1682	2.1682	12.3941	11.6464	11.6464	1.0949	1.0958	1.0958
H11	1.0987	2.1637	2.1640	2.7822	2.7836	4.2132	4.2148	5.2302	5.2206	6.6199		1.7683	2.5077	3.0685	3.0687	2.5080	3.1079	2.5558	2.5581	3.1097	4.4006	4.7426	4.7405	4.3987	5.4075	5.1105	6.2025	5.1300	5.4271	7.3945	6.7620	6.9901
H12	1.0987	2.1637	2.1640	2.7822	2.7836	4.2132	4.2148	5.2302	5.2206	6.6199	1.7683		3.0685	2.5077	2.5080	3.0687	2.5558	3.1079	3.1097	2.5581	4.7426	4.4006	4.3987	4.7405	5.1105	5.4075	6.2025	5.4271	5.1300	7.3945	6.9901	6.7620
H13	2.1637	1.0987	2.7822	2.1640	4.2132	2.7836	5.2302	4.2148	6.6199	5.2206	2.5077	3.0685		1.7683	3.1079	2.5558	3.0687	2.5080	4.4006	4.7426	2.5581	3.1097	5.4075	5.1105	4.7405	4.3987	7.3945	6.7620	6.9901	6.2025	5.1300	5.4271
H14	2.1637	1.0987	2.7822	2.1640	4.2132	2.7836	5.2302	4.2148	6.6199	5.2206	3.0685	2.5077	1.7683		2.5558	3.1079	2.5080	3.0687	4.7426	4.4006	3.1097	2.5581	5.1105	5.4075	4.3987	4.7405	7.3945	6.9901	6.7620	6.2025	5.4271	5.1300
H15	2.1637	2.7822	1.0987	4.2130	2.1635	5.2299	2.7836	6.6260	4.2106	7.7384	3.0687	2.5080	3.1079	2.5558		1.7682	4.3995	4.7415	3.0687	2.5082	5.4109	5.1139	2.5547	3.1064	6.7433	6.9711	4.8955	4.7581	4.4163	8.7015	7.8872	7.6858
H16	2.1637	2.7822	1.0987	4.2130	2.1635	5.2299	2.7836	6.6260	4.2106	7.7384	2.5080	3.0687	2.5558	3.1079	1.7682		4.7415	4.3995	2.5082	3.0687	5.1139	5.4109	3.1064	2.5547	6.9711	6.7433	4.8955	4.4163	4.7581	8.7015	7.6858	7.8872
H17	2.7822	2.1637	4.2130	1.0987	5.2299	2.1635	6.6260	2.7836	7.7384	4.2106	3.1079	2.5558	3.0687	2.5080	4.3995	4.7415		1.7682	5.4109	5.1139	3.0687	2.5082	6.7433	6.9711	2.5547	3.1064	8.7015	7.8872	7.6858	4.8955	4.7581	4.4163
H18	2.7822	2.1637	4.2130	1.0987	5.2299	2.1635	6.6260	2.7836	7.7384	4.2106	2.5558	3.1079	2.5080	3.0687	4.7415	4.3995	1.7682		5.1139	5.4109	2.5082	3.0687	6.9711	6.7433	3.1064	2.5547	8.7015	7.6858	7.8872	4.8955	4.4163	4.7581
H19	2.7836	4.2144	2.1640	5.2307	1.0988	6.6266	2.1634	7.7498	2.7709	9.1116	2.5581	3.1097	4.4006	4.7426	3.0687	2.5082	5.4109	5.1139		1.7679	6.7476	6.9754	3.0662	2.5058	7.8696	7.6686	3.7777	2.5719	3.1225	9.9247	9.2221	9.3906
H20	2.7836	4.2144	2.1640	5.2307	1.0988	6.6266	2.1634	7.7498	2.7709	9.1116	3.1097	2.5581	4.7426	4.4006	2.5082	3.0687	5.1139	5.4109	1.7679		6.9754	6.7476	2.5058	3.0662	7.6686	7.8696	3.7777	3.1225	2.5719	9.9247	9.3906	9.2221
H21	4.2144	2.7836	5.2307	2.1640	6.6266	1.0988	7.7498	2.1634	9.1116	2.7709	4.4006	4.7426	2.5581	3.1097	5.4109	5.1139	3.0687	2.5082	6.7476	6.9754		1.7679	7.8696	7.6686	3.0662	2.5058	9.9247	9.2221	9.3906	3.7777	2.5719	3.1225
H22	4.2144	2.7836	5.2307	2.1640	6.6266	1.0988	7.7498	2.1634	9.1116	2.7709	4.7426	4.4006	3.1097	2.5581	5.1139	5.4109	2.5082	3.0687	6.9754	6.7476	1.7679		7.6686	7.8696	2.5058	3.0662	9.9247	9.3906	9.2221	3.7777	3.1225	2.5719
H23	4.2115	5.2274	2.7805	6.6231	2.1613	7.7461	1.0977	9.1152	2.1682	10.2738	4.7405	4.3987	5.4075	5.1105	2.5547	3.1064	6.7433	6.9711	3.0662	2.5058	7.8696	7.6686		1.7663	9.2002	9.3682	2.5143	3.0795	2.5201	11.2250	10.3923	10.2405
H24	4.2115	5.2274	2.7805	6.6231	2.1613	7.7461	1.0977	9.1152	2.1682	10.2738	4.3987	4.7405	5.1105	5.4075	3.1064	2.5547	6.9711	6.7433	2.5058	3.0662	7.6686	7.8696	1.7663		9.3682	9.2002	2.5143	2.5201	3.0795	11.2250	10.2405	10.3923
H25	5.2274	4.2115	6.6231	2.7805	7.7461	2.1613	9.1152	1.0977	10.2738	2.1682	5.4075	5.1105	4.7405	4.3987	6.7433	6.9711	2.5547	3.1064	7.8696	7.6686	3.0662	2.5058	9.2002	9.3682		1.7663	11.2250	10.3923	10.2405	2.5143	3.0795	2.5201
H26	5.2274	4.2115	6.6231	2.7805	7.7461	2.1613	9.1152	1.0977	10.2738	2.1682	5.1105	5.4075	4.3987	4.7405	6.9711	6.7433	3.1064	2.5547	7.6686	7.8696	2.5058	3.0662	9.3682	9.2002	1.7663		11.2250	10.2405	10.3923	2.5143	2.5201	3.0795
H27	6.0389	7.2907	4.7366	8.5862	3.5042	9.8465	2.1867	11.1387	1.0949	12.3941	6.2025	6.2025	7.3945	7.3945	4.8955	4.8955	8.7015	8.7015	3.7777	3.7777	9.9247	9.9247	2.5143	2.5143	11.2250	11.2250		1.7749	1.7749	13.2998	12.4804	12.4804
H28	5.2468	6.6424	4.2302	7.7647	2.7993	9.1338	2.1765	10.3026	1.0958	11.6464	5.1300	5.4271	6.7620	6.9901	4.7581	4.4163	7.8872	7.6858	2.5719	3.1225	9.2221	9.3906	3.0795	2.5201	10.3923	10.2405	1.7749		1.7736	12.4804	11.7386	11.8718
H29	5.2468	6.6424	4.2302	7.7647	2.7993	9.1338	2.1765	10.3026	1.0958	11.6464	5.4271	5.1300	6.9901	6.7620	4.4163	4.7581	7.6858	7.8872	3.1225	2.5719	9.3906	9.2221	2.5201	3.0795	10.2405	10.3923	1.7749	1.7736		12.4804	11.8718	11.7386
H30	7.2907	6.0389	8.5862	4.7366	9.8465	3.5042	11.1387	2.1867	12.3941	1.0949	7.3945	7.3945	6.2025	6.2025	8.7015	8.7015	4.8955	4.8955	9.9247	9.9247	3.7777	3.7777	11.2250	11.2250	2.5143	2.5143	13.2998	12.4804	12.4804		1.7749	1.7749
H31	6.6424	5.2468	7.7647	4.2302	9.1338	2.7993	10.3026	2.1765	11.6464	1.0958	6.7620	6.9901	5.1300	5.4271	7.8872	7.6858	4.7581	4.4163	9.2221	9.3906	2.5719	3.1225	10.3923	10.2405	3.0795	2.5201	12.4804	11.7386	11.8718	1.7749		1.7736
H32	6.6424	5.2468	7.7647	4.2302	9.1338	2.7993	10.3026	2.1765	11.6464	1.0958	6.9901	6.7620	5.4271	5.1300	7.6858	7.8872	4.4163	4.7581	9.3906	9.2221	3.1225	2.5719	10.2405	10.3923	2.5201	3.0795	12.4804	11.8718	11.7386	1.7749	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.540		C1	C2	H13	109.235
C1	C2	H14	109.235		C1	C3	C5	112.598
C1	C3	H15	109.236		C1	C3	H16	109.236
C2	C1	C3	112.540		C2	C1	H11	109.235
C2	C1	H12	109.235		C2	C4	C6	112.598
C2	C4	H17	109.236		C2	C4	H18	109.236
C3	C1	H11	109.258		C3	C1	H12	109.258
C3	C5	C7	112.627		C3	C5	H19	109.270
C3	C5	H20	109.270		C4	C2	H13	109.258
C4	C2	H14	109.258		C4	C6	C8	112.627
C4	C6	H21	109.270		C4	C6	H22	109.270
C5	C3	H15	109.233		C5	C3	H16	109.233
C5	C7	C9	112.011		C5	C7	H23	109.100
C5	C7	H24	109.100		C6	C4	H17	109.233
C6	C4	H18	109.233		C6	C8	C10	112.011
C6	C8	H25	109.100		C6	C8	H26	109.100
C7	C5	H19	109.199		C7	C5	H20	109.199
C7	C9	H27	111.312		C7	C9	H28	110.452
C7	C9	H29	110.452		C8	C6	H21	109.199
C8	C6	H22	109.199		C8	C10	H30	111.312
C8	C10	H31	110.452		C8	C10	H32	110.452
C9	C7	H23	109.686		C9	C7	H24	109.686
C10	C8	H25	109.686		C10	C8	H26	109.686
H11	C1	H12	107.170		H13	C2	H14	107.170
H15	C3	H16	107.156		H17	C4	H18	107.156
H19	C5	H20	107.124		H21	C6	H22	107.124
H23	C7	H24	107.131		H25	C8	H26	107.131
H27	C9	H28	108.235		H27	C9	H29	108.235
H28	C9	H29	108.052		H30	C10	H31	108.235
H30	C10	H32	108.235		H31	C10	H32	108.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.419
2	C	-0.419
3	C	-0.418
4	C	-0.418
5	C	-0.412
6	C	-0.412
7	C	-0.438
8	C	-0.438
9	C	-0.624
10	C	-0.624
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209
21	H	0.209
22	H	0.209
23	H	0.212
24	H	0.212
25	H	0.212
26	H	0.212
27	H	0.211
28	H	0.210
29	H	0.210
30	H	0.211
31	H	0.210
32	H	0.210

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 -68.104 0.108 0.000 y 0.108 -68.886 0.000 z 0.000 0.000 -66.735

Traceless   x y z x -0.293 0.108 0.000 y 0.108 -1.467 0.000 z 0.000 0.000 1.760

Polar 3z2-r2 3.520 x2-y2 0.783 xy 0.108 xz 0.000 yz 0.000

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

	x	y	z
x	15.125	-2.683	0.000
y	-2.683	17.737	0.000
z	0.000	0.000	13.197

<r²> (average value of r²) Ų

<r2>	1258.932
(<r2>)1/2	35.481