All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-394.320765
Energy at 298.15K	-394.344515
HF Energy	-394.320765
Nuclear repulsion energy	519.013773

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 mPW1PW91/6-311G*

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	3123	2981	0.00
2	Ag	3049	2910	0.00
3	Ag	3042	2903	0.00
4	Ag	3031	2893	0.00
5	Ag	3027	2889	0.00
6	Ag	3024	2886	0.00
7	Ag	1529	1459	0.00
8	Ag	1519	1450	0.00
9	Ag	1506	1438	0.00
10	Ag	1502	1433	0.00
11	Ag	1497	1429	0.00
12	Ag	1429	1364	0.00
13	Ag	1425	1360	0.00
14	Ag	1417	1352	0.00
15	Ag	1363	1300	0.00
16	Ag	1285	1227	0.00
17	Ag	1170	1117	0.00
18	Ag	1097	1047	0.00
19	Ag	1094	1044	0.00
20	Ag	1053	1005	0.00
21	Ag	1042	994	0.00
22	Ag	908	867	0.00
23	Ag	506	483	0.00
24	Ag	360	343	0.00
25	Ag	225	215	0.00
26	Ag	134	128	0.00
27	Au	3119	2977	161.60
28	Au	3093	2952	205.98
29	Au	3078	2937	5.84
30	Au	3059	2919	0.05
31	Au	3046	2907	0.07
32	Au	1521	1452	19.19
33	Au	1361	1299	0.01
34	Au	1351	1290	0.95
35	Au	1310	1251	0.10
36	Au	1235	1179	0.04
37	Au	1065	1016	0.14
38	Au	937	895	0.66
39	Au	807	770	0.98
40	Au	739	705	1.91
41	Au	732	699	8.34
42	Au	251	239	0.00
43	Au	155	148	0.00
44	Au	130	124	0.00
45	Au	55	52	0.01
46	Au	31	30	0.00
47	Bg	3119	2976	0.00
48	Bg	3086	2945	0.00
49	Bg	3068	2928	0.00
50	Bg	3051	2912	0.00
51	Bg	3045	2906	0.00
52	Bg	1521	1452	0.00
53	Bg	1361	1299	0.00
54	Bg	1346	1284	0.00
55	Bg	1339	1277	0.00
56	Bg	1273	1215	0.00
57	Bg	1211	1156	0.00
58	Bg	1006	960	0.00
59	Bg	869	829	0.00
60	Bg	762	728	0.00
61	Bg	732	699	0.00
62	Bg	250	239	0.00
63	Bg	165	157	0.00
64	Bg	107	102	0.00
65	Bg	79	75	0.00
66	Bu	3123	2981	97.79
67	Bu	3049	2910	112.41
68	Bu	3044	2905	240.14
69	Bu	3037	2899	9.06
70	Bu	3026	2888	3.77
71	Bu	3024	2886	0.08
72	Bu	1530	1461	24.44
73	Bu	1525	1455	1.52
74	Bu	1512	1443	0.93
75	Bu	1502	1433	0.24
76	Bu	1497	1429	0.01
77	Bu	1429	1363	5.45
78	Bu	1426	1361	4.23
79	Bu	1395	1331	0.49
80	Bu	1324	1264	0.60
81	Bu	1245	1189	0.15
82	Bu	1128	1076	8.21
83	Bu	1098	1048	0.29
84	Bu	1076	1027	0.51
85	Bu	1012	966	0.01
86	Bu	917	875	4.68
87	Bu	476	454	0.04
88	Bu	403	385	0.11
89	Bu	241	230	0.01
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66955.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 63902.0 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 mPW1PW91/6-311G*

A	B	C
0.28573	0.00850	0.00838

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.394	1.372	0.000
C4	1.394	-1.372	0.000
C5	-1.394	2.896	0.000
C6	1.394	-2.896	0.000
C7	-2.791	3.505	0.000
C8	2.791	-3.505	0.000
C9	-2.781	5.027	0.000
C10	2.781	-5.027	0.000
H11	0.557	1.123	0.875
H12	0.557	1.123	-0.875
H13	-0.557	-1.123	0.875
H14	-0.557	-1.123	-0.875
H15	-1.948	1.010	-0.875
H16	-1.948	1.010	0.875
H17	1.948	-1.010	-0.875
H18	1.948	-1.010	0.875
H19	-0.840	3.260	0.875
H20	-0.840	3.260	-0.875
H21	0.840	-3.260	0.875
H22	0.840	-3.260	-0.875
H23	-3.344	3.142	-0.874
H24	-3.344	3.142	0.874
H25	3.344	-3.142	-0.874
H26	3.344	-3.142	0.874
H27	-3.793	5.438	0.000
H28	-2.266	5.421	0.881
H29	-2.266	5.421	-0.881
H30	3.793	-5.438	0.000
H31	2.266	-5.421	0.881
H32	2.266	-5.421	-0.881

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		1.5239	1.5239	2.5479	2.5503	3.9138	3.9151	5.0975	5.0931	6.4215	1.0972	1.0972	2.1524	2.1524	2.1520	2.1520	2.7733	2.7733	2.7777	2.7777	4.2004	4.2004	4.1982	4.1982	5.2125	5.2125	6.0225	5.2563	5.2563	7.2669	6.6430	6.6430
C2	1.5239		2.5479	1.5239	3.9138	2.5503	5.0975	3.9151	6.4215	5.0931	2.1524	2.1524	1.0972	1.0972	2.7733	2.7733	2.1520	2.1520	4.2004	4.2004	2.7777	2.7777	5.2125	5.2125	4.1982	4.1982	7.2669	6.6430	6.6430	6.0225	5.2563	5.2563
C3	1.5239	2.5479		3.9123	1.5237	5.0982	2.5496	6.4268	3.9092	7.6410	2.1525	2.1525	2.7741	2.7741	1.0972	1.0972	4.1964	4.1964	2.1528	2.1528	5.2169	5.2169	2.7744	2.7744	6.6022	6.6022	4.7206	4.2341	4.2341	8.5607	7.7668	7.7668
C4	2.5479	1.5239	3.9123		5.0982	1.5237	6.4268	2.5496	7.6410	3.9092	2.7741	2.7741	2.1525	2.1525	4.1964	4.1964	1.0972	1.0972	5.2169	5.2169	2.1528	2.1528	6.6022	6.6022	2.7744	2.7744	8.5607	7.7668	7.7668	4.7206	4.2341	4.2341
C5	2.5503	3.9138	1.5237	5.0982		6.4282	1.5241	7.6479	2.5428	8.9560	2.7773	2.7773	4.1980	4.1980	2.1518	2.1518	5.2146	5.2146	1.0974	1.0974	6.6072	6.6072	2.1509	2.1509	7.7245	7.7245	3.4953	2.8128	2.8128	9.8163	9.1294	9.1294
C6	3.9138	2.5503	5.0982	1.5237	6.4282		7.6479	1.5241	8.9560	2.5428	4.1980	4.1980	2.7773	2.7773	5.2146	5.2146	2.1518	2.1518	6.6072	6.6072	1.0974	1.0974	7.7245	7.7245	2.1509	2.1509	9.8163	9.1294	9.1294	3.4953	2.8128	2.8128
C7	3.9151	5.0975	2.5496	6.4268	1.5241	7.6479		8.9612	1.5222	10.1906	4.2008	4.2008	5.2135	5.2135	2.7753	2.7753	6.6038	6.6038	2.1518	2.1518	7.7278	7.7278	1.0962	1.0962	9.0875	9.0875	2.1770	2.1729	2.1729	11.1054	10.2970	10.2970
C8	5.0975	3.9151	6.4268	2.5496	7.6479	1.5241	8.9612		10.1906	1.5222	5.2135	5.2135	4.2008	4.2008	6.6038	6.6038	2.7753	2.7753	7.7278	7.7278	2.1518	2.1518	9.0875	9.0875	1.0962	1.0962	11.1054	10.2970	10.2970	2.1770	2.1729	2.1729
C9	5.0931	6.4215	3.9092	7.6410	2.5428	8.9560	1.5222	10.1906		11.4904	5.2102	5.2102	6.5987	6.5987	4.1950	4.1950	7.7186	7.7186	2.7667	2.7667	9.0861	9.0861	2.1529	2.1529	10.2476	10.2476	1.0925	1.0936	1.0936	12.3587	11.6369	11.6369
C10	6.4215	5.0931	7.6410	3.9092	8.9560	2.5428	10.1906	1.5222	11.4904		6.5987	6.5987	5.2102	5.2102	7.7186	7.7186	4.1950	4.1950	9.0861	9.0861	2.7667	2.7667	10.2476	10.2476	2.1529	2.1529	12.3587	11.6369	11.6369	1.0925	1.0936	1.0936
H11	1.0972	2.1524	2.1525	2.7741	2.7773	4.1980	4.2008	5.2135	5.2102	6.5987		1.7500	2.5077	3.0580	3.0578	2.5075	3.0901	2.5469	2.5528	3.0950	4.3925	4.7283	4.7274	4.3918	5.3871	5.0951	6.1890	5.1419	5.4335	7.3681	6.7639	6.9882
H12	1.0972	2.1524	2.1525	2.7741	2.7773	4.1980	4.2008	5.2135	5.2102	6.5987	1.7500		3.0580	2.5077	2.5075	3.0578	2.5469	3.0901	3.0950	2.5528	4.7283	4.3925	4.3918	4.7274	5.0951	5.3871	6.1890	5.4335	5.1419	7.3681	6.9882	6.7639
H13	2.1524	1.0972	2.7741	2.1525	4.1980	2.7773	5.2135	4.2008	6.5987	5.2102	2.5077	3.0580		1.7500	3.0901	2.5469	3.0578	2.5075	4.3925	4.7283	2.5528	3.0950	5.3871	5.0951	4.7274	4.3918	7.3681	6.7639	6.9882	6.1890	5.1419	5.4335
H14	2.1524	1.0972	2.7741	2.1525	4.1980	2.7773	5.2135	4.2008	6.5987	5.2102	3.0580	2.5077	1.7500		2.5469	3.0901	2.5075	3.0578	4.7283	4.3925	3.0950	2.5528	5.0951	5.3871	4.3918	4.7274	7.3681	6.9882	6.7639	6.1890	5.4335	5.1419
H15	2.1520	2.7733	1.0972	4.1964	2.1518	5.2146	2.7753	6.6038	4.1950	7.7186	3.0578	2.5075	3.0901	2.5469		1.7498	4.3887	4.7246	3.0580	2.5079	5.3916	5.0998	2.5482	3.0908	6.7261	6.9499	4.8760	4.7583	4.4225	8.6777	7.8867	7.6888
H16	2.1520	2.7733	1.0972	4.1964	2.1518	5.2146	2.7753	6.6038	4.1950	7.7186	2.5075	3.0578	2.5469	3.0901	1.7498		4.7246	4.3887	2.5079	3.0580	5.0998	5.3916	3.0908	2.5482	6.9499	6.7261	4.8760	4.4225	4.7583	8.6777	7.6888	7.8867
H17	2.7733	2.1520	4.1964	1.0972	5.2146	2.1518	6.6038	2.7753	7.7186	4.1950	3.0901	2.5469	3.0578	2.5075	4.3887	4.7246		1.7498	5.3916	5.0998	3.0580	2.5079	6.7261	6.9499	2.5482	3.0908	8.6777	7.8867	7.6888	4.8760	4.7583	4.4225
H18	2.7733	2.1520	4.1964	1.0972	5.2146	2.1518	6.6038	2.7753	7.7186	4.1950	2.5469	3.0901	2.5075	3.0578	4.7246	4.3887	1.7498		5.0998	5.3916	2.5079	3.0580	6.9499	6.7261	3.0908	2.5482	8.6777	7.6888	7.8867	4.8760	4.4225	4.7583
H19	2.7777	4.2004	2.1528	5.2169	1.0974	6.6072	2.1518	7.7278	2.7667	9.0861	2.5528	3.0950	4.3925	4.7283	3.0580	2.5079	5.3916	5.0998		1.7498	6.7330	6.9567	3.0561	2.5059	7.8455	7.6480	3.7720	2.5891	3.1284	9.8938	9.2200	9.3858
H20	2.7777	4.2004	2.1528	5.2169	1.0974	6.6072	2.1518	7.7278	2.7667	9.0861	3.0950	2.5528	4.7283	4.3925	2.5079	3.0580	5.0998	5.3916	1.7498		6.9567	6.7330	2.5059	3.0561	7.6480	7.8455	3.7720	3.1284	2.5891	9.8938	9.3858	9.2200
H21	4.2004	2.7777	5.2169	2.1528	6.6072	1.0974	7.7278	2.1518	9.0861	2.7667	4.3925	4.7283	2.5528	3.0950	5.3916	5.0998	3.0580	2.5079	6.7330	6.9567		1.7498	7.8455	7.6480	3.0561	2.5059	9.8938	9.2200	9.3858	3.7720	2.5891	3.1284
H22	4.2004	2.7777	5.2169	2.1528	6.6072	1.0974	7.7278	2.1518	9.0861	2.7667	4.7283	4.3925	3.0950	2.5528	5.0998	5.3916	2.5079	3.0580	6.9567	6.7330	1.7498		7.6480	7.8455	2.5059	3.0561	9.8938	9.3858	9.2200	3.7720	3.1284	2.5891
H23	4.1982	5.2125	2.7744	6.6022	2.1509	7.7245	1.0962	9.0875	2.1529	10.2476	4.7274	4.3918	5.3871	5.0951	2.5482	3.0908	6.7261	6.9499	3.0561	2.5059	7.8455	7.6480		1.7487	9.1765	9.3416	2.4974	3.0716	2.5206	11.1943	10.3864	10.2370
H24	4.1982	5.2125	2.7744	6.6022	2.1509	7.7245	1.0962	9.0875	2.1529	10.2476	4.3918	4.7274	5.0951	5.3871	3.0908	2.5482	6.9499	6.7261	2.5059	3.0561	7.6480	7.8455	1.7487		9.3416	9.1765	2.4974	2.5206	3.0716	11.1943	10.2370	10.3864
H25	5.2125	4.1982	6.6022	2.7744	7.7245	2.1509	9.0875	1.0962	10.2476	2.1529	5.3871	5.0951	4.7274	4.3918	6.7261	6.9499	2.5482	3.0908	7.8455	7.6480	3.0561	2.5059	9.1765	9.3416		1.7487	11.1943	10.3864	10.2370	2.4974	3.0716	2.5206
H26	5.2125	4.1982	6.6022	2.7744	7.7245	2.1509	9.0875	1.0962	10.2476	2.1529	5.0951	5.3871	4.3918	4.7274	6.9499	6.7261	3.0908	2.5482	7.6480	7.8455	2.5059	3.0561	9.3416	9.1765	1.7487		11.1943	10.2370	10.3864	2.4974	2.5206	3.0716
H27	6.0225	7.2669	4.7206	8.5607	3.4953	9.8163	2.1770	11.1054	1.0925	12.3587	6.1890	6.1890	7.3681	7.3681	4.8760	4.8760	8.6777	8.6777	3.7720	3.7720	9.8938	9.8938	2.4974	2.4974	11.1943	11.1943		1.7630	1.7630	13.2602	12.4662	12.4662
H28	5.2563	6.6430	4.2341	7.7668	2.8128	9.1294	2.1729	10.2970	1.0936	11.6369	5.1419	5.4335	6.7639	6.9882	4.7583	4.4225	7.8867	7.6888	2.5891	3.1284	9.2200	9.3858	3.0716	2.5206	10.3864	10.2370	1.7630		1.7621	12.4662	11.7512	11.8826
H29	5.2563	6.6430	4.2341	7.7668	2.8128	9.1294	2.1729	10.2970	1.0936	11.6369	5.4335	5.1419	6.9882	6.7639	4.4225	4.7583	7.6888	7.8867	3.1284	2.5891	9.3858	9.2200	2.5206	3.0716	10.2370	10.3864	1.7630	1.7621		12.4662	11.8826	11.7512
H30	7.2669	6.0225	8.5607	4.7206	9.8163	3.4953	11.1054	2.1770	12.3587	1.0925	7.3681	7.3681	6.1890	6.1890	8.6777	8.6777	4.8760	4.8760	9.8938	9.8938	3.7720	3.7720	11.1943	11.1943	2.4974	2.4974	13.2602	12.4662	12.4662		1.7630	1.7630
H31	6.6430	5.2563	7.7668	4.2341	9.1294	2.8128	10.2970	2.1729	11.6369	1.0936	6.7639	6.9882	5.1419	5.4335	7.8867	7.6888	4.7583	4.4225	9.2200	9.3858	2.5891	3.1284	10.3864	10.2370	3.0716	2.5206	12.4662	11.7512	11.8826	1.7630		1.7621
H32	6.6430	5.2563	7.7668	4.2341	9.1294	2.8128	10.2970	2.1729	11.6369	1.0936	6.9882	6.7639	5.4335	5.1419	7.6888	7.8867	4.4225	4.7583	9.3858	9.2200	3.1284	2.5891	10.2370	10.3864	2.5206	3.0716	12.4662	11.8826	11.7512	1.7630	1.7621

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.440		C1	C2	H13	109.329
C1	C2	H14	109.329		C1	C3	C5	113.614
C1	C3	H15	109.296		C1	C3	H16	109.296
C2	C1	C3	113.440		C2	C1	H11	109.329
C2	C1	H12	109.329		C2	C4	C6	113.614
C2	C4	H17	109.296		C2	C4	H18	109.296
C3	C1	H11	109.337		C3	C1	H12	109.337
C3	C5	C7	113.554		C3	C5	H19	109.363
C3	C5	H20	109.363		C4	C2	H13	109.337
C4	C2	H14	109.337		C4	C6	C8	113.554
C4	C6	H21	109.363		C4	C6	H22	109.363
C5	C3	H15	109.290		C5	C3	H16	109.290
C5	C7	C9	113.176		C5	C7	H23	109.251
C5	C7	H24	109.251		C6	C4	H17	109.290
C6	C4	H18	109.290		C6	C8	C10	113.176
C6	C8	H25	109.251		C6	C8	H26	109.251
C7	C5	H19	109.260		C7	C5	H20	109.260
C7	C9	H27	111.688		C7	C9	H28	111.286
C7	C9	H29	111.286		C8	C6	H21	109.260
C8	C6	H22	109.260		C8	C10	H30	111.688
C8	C10	H31	111.286		C8	C10	H32	111.286
C9	C7	H23	109.546		C9	C7	H24	109.546
C10	C8	H25	109.546		C10	C8	H26	109.546
H11	C1	H12	105.785		H13	C2	H14	105.785
H15	C3	H16	105.757		H17	C4	H18	105.757
H19	C5	H20	105.746		H21	C6	H22	105.746
H23	C7	H24	105.806		H25	C8	H26	105.806
H27	C9	H28	107.508		H27	C9	H29	107.508
H28	C9	H29	107.344		H30	C10	H31	107.508
H30	C10	H32	107.508		H31	C10	H32	107.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.428
2	C	-0.428
3	C	-0.428
4	C	-0.428
5	C	-0.426
6	C	-0.426
7	C	-0.434
8	C	-0.434
9	C	-0.653
10	C	-0.653
11	H	0.215
12	H	0.215
13	H	0.215
14	H	0.215
15	H	0.214
16	H	0.214
17	H	0.214
18	H	0.214
19	H	0.213
20	H	0.213
21	H	0.213
22	H	0.213
23	H	0.214
24	H	0.214
25	H	0.214
26	H	0.214
27	H	0.222
28	H	0.218
29	H	0.218
30	H	0.222
31	H	0.218
32	H	0.218

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 -69.158 0.162 0.000 y 0.162 -70.922 0.000 z 0.000 0.000 -67.028

Traceless   x y z x -0.183 0.162 0.000 y 0.162 -2.829 0.000 z 0.000 0.000 3.012

Polar 3z2-r2 6.024 x2-y2 1.764 xy 0.162 xz 0.000 yz 0.000

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

	x	y	z
x	17.086	-2.814	0.000
y	-2.814	20.109	0.000
z	0.000	0.000	14.523

<r²> (average value of r²) Ų

<r2>	1253.413
(<r2>)1/2	35.404