All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-393.012988
Energy at 298.15K	-393.036820
HF Energy	-391.542018
Nuclear repulsion energy	518.897665

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 MP2/6-31+G**

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	3204	3014	0.00
2	Ag	3109	2925	0.00
3	Ag	3104	2919	0.00
4	Ag	3091	2907	0.00
5	Ag	3085	2902	0.00
6	Ag	3084	2901	0.00
7	Ag	1552	1460	0.00
8	Ag	1542	1451	0.00
9	Ag	1533	1442	0.00
10	Ag	1529	1438	0.00
11	Ag	1525	1434	0.00
12	Ag	1454	1367	0.00
13	Ag	1441	1355	0.00
14	Ag	1434	1348	0.00
15	Ag	1377	1296	0.00
16	Ag	1295	1218	0.00
17	Ag	1186	1116	0.00
18	Ag	1114	1048	0.00
19	Ag	1110	1044	0.00
20	Ag	1067	1004	0.00
21	Ag	1054	992	0.00
22	Ag	921	866	0.00
23	Ag	512	481	0.00
24	Ag	366	344	0.00
25	Ag	228	215	0.00
26	Ag	134	126	0.00
27	Au	3202	3012	98.94
28	Au	3166	2978	195.94
29	Au	3157	2969	0.08
30	Au	3139	2953	0.61
31	Au	3127	2941	0.21
32	Au	1543	1451	15.37
33	Au	1360	1279	0.39
34	Au	1350	1270	0.91
35	Au	1319	1241	0.40
36	Au	1256	1182	0.02
37	Au	1059	996	0.05
38	Au	948	892	0.24
39	Au	824	775	0.38
40	Au	754	709	0.78
41	Au	739	695	3.31
42	Au	255	240	0.00
43	Au	158	148	0.00
44	Au	126	118	0.01
45	Au	45	42	0.00
46	Au	32	30	0.00
47	Bg	3202	3012	0.00
48	Bg	3163	2975	0.00
49	Bg	3148	2961	0.00
50	Bg	3132	2946	0.00
51	Bg	3125	2940	0.00
52	Bg	1543	1451	0.00
53	Bg	1360	1279	0.00
54	Bg	1345	1265	0.00
55	Bg	1339	1260	0.00
56	Bg	1288	1211	0.00
57	Bg	1238	1165	0.00
58	Bg	1010	950	0.00
59	Bg	883	831	0.00
60	Bg	779	733	0.00
61	Bg	743	699	0.00
62	Bg	254	239	0.00
63	Bg	168	158	0.00
64	Bg	97	92	0.00
65	Bg	79	75	0.00
66	Bu	3204	3014	72.81
67	Bu	3109	2925	76.35
68	Bu	3104	2920	151.20
69	Bu	3096	2912	88.26
70	Bu	3086	2903	4.98
71	Bu	3084	2900	0.22
72	Bu	1554	1461	14.56
73	Bu	1548	1456	1.34
74	Bu	1537	1446	1.10
75	Bu	1529	1438	0.19
76	Bu	1525	1434	0.01
77	Bu	1454	1367	5.88
78	Bu	1442	1356	1.05
79	Bu	1411	1327	0.93
80	Bu	1337	1257	0.98
81	Bu	1253	1178	1.00
82	Bu	1143	1075	4.46
83	Bu	1115	1048	0.35
84	Bu	1090	1025	0.55
85	Bu	1025	964	0.01
86	Bu	930	874	2.87
87	Bu	483	454	0.01
88	Bu	409	385	0.14
89	Bu	244	230	0.00
90	Bu	51	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 68133.7 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 64086.5 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 MP2/6-31+G**

A	B	C
0.28492	0.00849	0.00837

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	-0.000	-0.763	0.000
C3	-1.402	1.368	0.000
C4	1.402	-1.368	0.000
C5	-1.402	2.894	0.000
C6	1.402	-2.894	0.000
C7	-2.802	3.501	0.000
C8	2.802	-3.501	0.000
C9	-2.787	5.027	0.000
C10	2.787	-5.027	0.000
H11	0.547	1.123	0.878
H12	0.547	1.123	-0.878
H13	-0.547	-1.123	0.878
H14	-0.547	-1.123	-0.878
H15	-1.949	1.008	-0.878
H16	-1.949	1.008	0.878
H17	1.949	-1.008	-0.878
H18	1.949	-1.008	0.878
H19	-0.854	3.254	0.878
H20	-0.854	3.254	-0.878
H21	0.854	-3.254	0.878
H22	0.854	-3.254	-0.878
H23	-3.348	3.139	-0.877
H24	-3.348	3.139	0.877
H25	3.348	-3.139	-0.877
H26	3.348	-3.139	0.877
H27	-3.797	5.436	0.000
H28	-2.269	5.408	0.882
H29	-2.269	5.408	-0.882
H30	3.797	-5.436	0.000
H31	2.269	-5.408	0.882
H32	2.269	-5.408	-0.882

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		1.5266	1.5266	2.5507	2.5506	3.9168	3.9175	5.1023	5.0933	6.4256	1.0954	1.0954	2.1516	2.1516	2.1515	2.1515	2.7759	2.7759	2.7759	2.7759	4.2002	4.2002	4.1978	4.1978	5.2158	5.2158	6.0214	5.2443	5.2443	7.2701	6.6343	6.6343
C2	1.5266		2.5507	1.5266	3.9168	2.5506	5.1023	3.9175	6.4256	5.0933	2.1516	2.1516	1.0954	1.0954	2.7759	2.7759	2.1515	2.1515	4.2002	4.2002	2.7759	2.7759	5.2158	5.2158	4.1978	4.1978	7.2701	6.6343	6.6343	6.0214	5.2443	5.2443
C3	1.5266	2.5507		3.9170	1.5263	5.1014	2.5516	6.4324	3.9121	7.6441	2.1516	2.1516	2.7760	2.7760	1.0954	1.0954	4.2001	4.2001	2.1516	2.1516	5.2176	5.2176	2.7737	2.7737	6.6060	6.6060	4.7214	4.2254	4.2254	8.5631	7.7568	7.7568
C4	2.5507	1.5266	3.9170		5.1014	1.5263	6.4324	2.5516	7.6441	3.9121	2.7760	2.7760	2.1516	2.1516	4.2001	4.2001	1.0954	1.0954	5.2176	5.2176	2.1516	2.1516	6.6060	6.6060	2.7737	2.7737	8.5631	7.7568	7.7568	4.7214	4.2254	4.2254
C5	2.5506	3.9168	1.5263	5.1014		6.4315	1.5263	7.6530	2.5427	8.9600	2.7759	2.7759	4.2001	4.2001	2.1514	2.1514	5.2175	5.2175	1.0955	1.0955	6.6078	6.6078	2.1484	2.1484	7.7284	7.7284	3.4931	2.8018	2.8018	9.8197	9.1205	9.1205
C6	3.9168	2.5506	5.1014	1.5263	6.4315		7.6530	1.5263	8.9600	2.5427	4.2001	4.2001	2.7759	2.7759	5.2175	5.2175	2.1514	2.1514	6.6078	6.6078	1.0955	1.0955	7.7284	7.7284	2.1484	2.1484	9.8197	9.1205	9.1205	3.4931	2.8018	2.8018
C7	3.9175	5.1023	2.5516	6.4324	1.5263	7.6530		8.9683	1.5259	10.1957	4.2004	4.2004	5.2189	5.2189	2.7774	2.7774	6.6084	6.6084	2.1510	2.1510	7.7311	7.7311	1.0940	1.0940	9.0928	9.0928	2.1764	2.1678	2.1678	11.1097	10.2891	10.2891
C8	5.1023	3.9175	6.4324	2.5516	7.6530	1.5263	8.9683		10.1957	1.5259	5.2189	5.2189	4.2004	4.2004	6.6084	6.6084	2.7774	2.7774	7.7311	7.7311	2.1510	2.1510	9.0928	9.0928	1.0940	1.0940	11.1097	10.2891	10.2891	2.1764	2.1678	2.1678
C9	5.0933	6.4256	3.9121	7.6441	2.5427	8.9600	1.5259	10.1957		11.4948	5.2080	5.2080	6.6035	6.6035	4.1980	4.1980	7.7208	7.7208	2.7652	2.7652	9.0885	9.0885	2.1553	2.1553	10.2509	10.2509	1.0904	1.0911	1.0911	12.3621	11.6286	11.6286
C10	6.4256	5.0933	7.6441	3.9121	8.9600	2.5427	10.1957	1.5259	11.4948		6.6035	6.6035	5.2080	5.2080	7.7208	7.7208	4.1980	4.1980	9.0885	9.0885	2.7652	2.7652	10.2509	10.2509	2.1553	2.1553	12.3621	11.6286	11.6286	1.0904	1.0911	1.0911
H11	1.0954	2.1516	2.1516	2.7760	2.7759	4.2001	4.2004	5.2189	5.2080	6.6035		1.7559	2.4991	3.0543	3.0542	2.4990	3.0966	2.5506	2.5506	3.0965	4.3884	4.7266	4.7239	4.3859	5.3935	5.1001	6.1846	5.1278	5.4213	7.3730	6.7546	6.9800
H12	1.0954	2.1516	2.1516	2.7760	2.7759	4.2001	4.2004	5.2189	5.2080	6.6035	1.7559		3.0543	2.4991	2.4990	3.0542	2.5506	3.0966	3.0965	2.5506	4.7266	4.3884	4.3859	4.7239	5.1001	5.3935	6.1846	5.4213	5.1278	7.3730	6.9800	6.7546
H13	2.1516	1.0954	2.7760	2.1516	4.2001	2.7759	5.2189	4.2004	6.6035	5.2080	2.4991	3.0543		1.7559	3.0966	2.5506	3.0542	2.4990	4.3884	4.7266	2.5506	3.0965	5.3935	5.1001	4.7239	4.3859	7.3730	6.7546	6.9800	6.1846	5.1278	5.4213
H14	2.1516	1.0954	2.7760	2.1516	4.2001	2.7759	5.2189	4.2004	6.6035	5.2080	3.0543	2.4991	1.7559		2.5506	3.0966	2.4990	3.0542	4.7266	4.3884	3.0965	2.5506	5.1001	5.3935	4.3859	4.7239	7.3730	6.9800	6.7546	6.1846	5.4213	5.1278
H15	2.1515	2.7759	1.0954	4.2001	2.1514	5.2175	2.7774	6.6084	4.1980	7.7208	3.0542	2.4990	3.0966	2.5506		1.7559	4.3881	4.7264	3.0542	2.4992	5.3949	5.1012	2.5494	3.0949	6.7270	6.9520	4.8785	4.7499	4.4120	8.6785	7.8775	7.6784
H16	2.1515	2.7759	1.0954	4.2001	2.1514	5.2175	2.7774	6.6084	4.1980	7.7208	2.4990	3.0542	2.5506	3.0966	1.7559		4.7264	4.3881	2.4992	3.0542	5.1012	5.3949	3.0949	2.5494	6.9520	6.7270	4.8785	4.4120	4.7499	8.6785	7.6784	7.8775
H17	2.7759	2.1515	4.2001	1.0954	5.2175	2.1514	6.6084	2.7774	7.7208	4.1980	3.0966	2.5506	3.0542	2.4990	4.3881	4.7264		1.7559	5.3949	5.1012	3.0542	2.4992	6.7270	6.9520	2.5494	3.0949	8.6785	7.8775	7.6784	4.8785	4.7499	4.4120
H18	2.7759	2.1515	4.2001	1.0954	5.2175	2.1514	6.6084	2.7774	7.7208	4.1980	2.5506	3.0966	2.4990	3.0542	4.7264	4.3881	1.7559		5.1012	5.3949	2.4992	3.0542	6.9520	6.7270	3.0949	2.5494	8.6785	7.6784	7.8775	4.8785	4.4120	4.7499
H19	2.7759	4.2002	2.1516	5.2176	1.0955	6.6078	2.1510	7.7311	2.7652	9.0885	2.5506	3.0965	4.3884	4.7266	3.0542	2.4992	5.3949	5.1012		1.7555	6.7291	6.9544	3.0512	2.4964	7.8493	7.6507	3.7675	2.5772	3.1205	9.8962	9.2084	9.3750
H20	2.7759	4.2002	2.1516	5.2176	1.0955	6.6078	2.1510	7.7311	2.7652	9.0885	3.0965	2.5506	4.7266	4.3884	2.4992	3.0542	5.1012	5.3949	1.7555		6.9544	6.7291	2.4964	3.0512	7.6507	7.8493	3.7675	3.1205	2.5772	9.8962	9.3750	9.2084
H21	4.2002	2.7759	5.2176	2.1516	6.6078	1.0955	7.7311	2.1510	9.0885	2.7652	4.3884	4.7266	2.5506	3.0965	5.3949	5.1012	3.0542	2.4992	6.7291	6.9544		1.7555	7.8493	7.6507	3.0512	2.4964	9.8962	9.2084	9.3750	3.7675	2.5772	3.1205
H22	4.2002	2.7759	5.2176	2.1516	6.6078	1.0955	7.7311	2.1510	9.0885	2.7652	4.7266	4.3884	3.0965	2.5506	5.1012	5.3949	2.4992	3.0542	6.9544	6.7291	1.7555		7.6507	7.8493	2.4964	3.0512	9.8962	9.3750	9.2084	3.7675	3.1205	2.5772
H23	4.1978	5.2158	2.7737	6.6060	2.1484	7.7284	1.0940	9.0928	2.1553	10.2509	4.7239	4.3859	5.3935	5.1001	2.5494	3.0949	6.7270	6.9520	3.0512	2.4964	7.8493	7.6507		1.7535	9.1787	9.3446	2.4995	3.0664	2.5122	11.1964	10.3779	10.2279
H24	4.1978	5.2158	2.7737	6.6060	2.1484	7.7284	1.0940	9.0928	2.1553	10.2509	4.3859	4.7239	5.1001	5.3935	3.0949	2.5494	6.9520	6.7270	2.4964	3.0512	7.6507	7.8493	1.7535		9.3446	9.1787	2.4995	2.5122	3.0664	11.1964	10.2279	10.3779
H25	5.2158	4.1978	6.6060	2.7737	7.7284	2.1484	9.0928	1.0940	10.2509	2.1553	5.3935	5.1001	4.7239	4.3859	6.7270	6.9520	2.5494	3.0949	7.8493	7.6507	3.0512	2.4964	9.1787	9.3446		1.7535	11.1964	10.3779	10.2279	2.4995	3.0664	2.5122
H26	5.2158	4.1978	6.6060	2.7737	7.7284	2.1484	9.0928	1.0940	10.2509	2.1553	5.1001	5.3935	4.3859	4.7239	6.9520	6.7270	3.0949	2.5494	7.6507	7.8493	2.4964	3.0512	9.3446	9.1787	1.7535		11.1964	10.2279	10.3779	2.4995	2.5122	3.0664
H27	6.0214	7.2701	4.7214	8.5631	3.4931	9.8197	2.1764	11.1097	1.0904	12.3621	6.1846	6.1846	7.3730	7.3730	4.8785	4.8785	8.6785	8.6785	3.7675	3.7675	9.8962	9.8962	2.4995	2.4995	11.1964	11.1964		1.7642	1.7642	13.2625	12.4573	12.4573
H28	5.2443	6.6343	4.2254	7.7568	2.8018	9.1205	2.1678	10.2891	1.0911	11.6286	5.1278	5.4213	6.7546	6.9800	4.7499	4.4120	7.8775	7.6784	2.5772	3.1205	9.2084	9.3750	3.0664	2.5122	10.3779	10.2279	1.7642		1.7633	12.4573	11.7300	11.8618
H29	5.2443	6.6343	4.2254	7.7568	2.8018	9.1205	2.1678	10.2891	1.0911	11.6286	5.4213	5.1278	6.9800	6.7546	4.4120	4.7499	7.6784	7.8775	3.1205	2.5772	9.3750	9.2084	2.5122	3.0664	10.2279	10.3779	1.7642	1.7633		12.4573	11.8618	11.7300
H30	7.2701	6.0214	8.5631	4.7214	9.8197	3.4931	11.1097	2.1764	12.3621	1.0904	7.3730	7.3730	6.1846	6.1846	8.6785	8.6785	4.8785	4.8785	9.8962	9.8962	3.7675	3.7675	11.1964	11.1964	2.4995	2.4995	13.2625	12.4573	12.4573		1.7642	1.7642
H31	6.6343	5.2443	7.7568	4.2254	9.1205	2.8018	10.2891	2.1678	11.6286	1.0911	6.7546	6.9800	5.1278	5.4213	7.8775	7.6784	4.7499	4.4120	9.2084	9.3750	2.5772	3.1205	10.3779	10.2279	3.0664	2.5122	12.4573	11.7300	11.8618	1.7642		1.7633
H32	6.6343	5.2443	7.7568	4.2254	9.1205	2.8018	10.2891	2.1678	11.6286	1.0911	6.9800	6.7546	5.4213	5.1278	7.6784	7.8775	4.4120	4.7499	9.3750	9.2084	3.1205	2.5772	10.2279	10.3779	2.5122	3.0664	12.4573	11.8618	11.7300	1.7642	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.327		C1	C2	H13	109.189
C1	C2	H14	109.189		C1	C3	C5	113.332
C1	C3	H15	109.180		C1	C3	H16	109.180
C2	C1	C3	113.327		C2	C1	H11	109.189
C2	C1	H12	109.189		C2	C4	C6	113.332
C2	C4	H17	109.180		C2	C4	H18	109.180
C3	C1	H11	109.186		C3	C1	H12	109.186
C3	C5	C7	113.417		C3	C5	H19	109.195
C3	C5	H20	109.195		C4	C2	H13	109.186
C4	C2	H14	109.186		C4	C6	C8	113.417
C4	C6	H21	109.195		C4	C6	H22	109.195
C5	C3	H15	109.190		C5	C3	H16	109.190
C5	C7	C9	112.834		C5	C7	H23	109.040
C5	C7	H24	109.040		C6	C4	H17	109.190
C6	C4	H18	109.190		C6	C8	C10	112.834
C6	C8	H25	109.040		C6	C8	H26	109.040
C7	C5	H19	109.152		C7	C5	H20	109.152
C7	C9	H27	111.494		C7	C9	H28	110.763
C7	C9	H29	110.763		C8	C6	H21	109.152
C8	C6	H22	109.152		C8	C10	H30	111.494
C8	C10	H31	110.763		C8	C10	H32	110.763
C9	C7	H23	109.602		C9	C7	H24	109.602
C10	C8	H25	109.602		C10	C8	H26	109.602
H11	C1	H12	106.541		H13	C2	H14	106.541
H15	C3	H16	106.544		H17	C4	H18	106.544
H19	C5	H20	106.497		H21	C6	H22	106.497
H23	C7	H24	106.524		H25	C8	H26	106.524
H27	C9	H28	107.938		H27	C9	H29	107.938
H28	C9	H29	107.801		H30	C10	H31	107.938
H30	C10	H32	107.938		H31	C10	H32	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability