All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-390.283519
Energy at 298.15K	-390.307479
HF Energy	-389.344587
Nuclear repulsion energy	513.442796

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=FULL/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	3153	2989	0.00
2	Ag	3080	2920	0.00
3	Ag	3079	2918	0.00
4	Ag	3067	2908	0.00
5	Ag	3060	2901	0.00
6	Ag	3059	2900	0.00
7	Ag	1607	1524	0.00
8	Ag	1598	1515	0.00
9	Ag	1588	1505	0.00
10	Ag	1583	1500	0.00
11	Ag	1579	1497	0.00
12	Ag	1492	1415	0.00
13	Ag	1435	1361	0.00
14	Ag	1425	1351	0.00
15	Ag	1409	1336	0.00
16	Ag	1341	1271	0.00
17	Ag	1177	1116	0.00
18	Ag	1064	1009	0.00
19	Ag	1060	1005	0.00
20	Ag	1040	986	0.00
21	Ag	995	944	0.00
22	Ag	895	849	0.00
23	Ag	514	488	0.00
24	Ag	370	350	0.00
25	Ag	223	211	0.00
26	Ag	136	129	0.00
27	Au	3156	2992	117.30
28	Au	3136	2973	114.62
29	Au	3122	2959	1.40
30	Au	3104	2942	0.14
31	Au	3092	2931	0.06
32	Au	1603	1520	13.24
33	Au	1403	1330	0.19
34	Au	1395	1323	0.58
35	Au	1363	1292	0.08
36	Au	1292	1225	0.08
37	Au	1116	1058	0.23
38	Au	986	934	0.79
39	Au	847	803	1.03
40	Au	767	727	1.92
41	Au	747	708	9.22
42	Au	258	244	0.00
43	Au	163	155	0.00
44	Au	136	129	0.00
45	Au	57	54	0.00
46	Au	32	30	0.00
47	Bg	3156	2992	0.00
48	Bg	3129	2967	0.00
49	Bg	3113	2951	0.00
50	Bg	3096	2935	0.00
51	Bg	3090	2929	0.00
52	Bg	1603	1520	0.00
53	Bg	1404	1331	0.00
54	Bg	1389	1317	0.00
55	Bg	1385	1313	0.00
56	Bg	1328	1259	0.00
57	Bg	1267	1201	0.00
58	Bg	1057	1002	0.00
59	Bg	913	865	0.00
60	Bg	797	755	0.00
61	Bg	753	714	0.00
62	Bg	257	244	0.00
63	Bg	174	165	0.00
64	Bg	115	109	0.00
65	Bg	81	77	0.00
66	Bu	3153	2989	64.02
67	Bu	3080	2920	115.78
68	Bu	3079	2919	42.86
69	Bu	3073	2913	45.96
70	Bu	3063	2904	2.43
71	Bu	3059	2900	0.12
72	Bu	1608	1524	11.76
73	Bu	1602	1519	2.74
74	Bu	1593	1510	0.60
75	Bu	1583	1501	0.11
76	Bu	1579	1497	0.00
77	Bu	1492	1415	6.26
78	Bu	1432	1358	1.25
79	Bu	1429	1354	1.10
80	Bu	1379	1307	0.32
81	Bu	1297	1230	0.69
82	Bu	1149	1089	17.47
83	Bu	1062	1007	0.12
84	Bu	1034	980	0.21
85	Bu	972	921	0.25
86	Bu	912	864	2.99
87	Bu	487	462	0.06
88	Bu	405	384	0.16
89	Bu	247	234	0.04
90	Bu	52	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 68361.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 64806.3 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=FULL/3-21G*

A	B	C
0.27762	0.00831	0.00819

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.775	0.000
C2	0.000	-0.775	0.000
C3	-1.430	1.371	0.000
C4	1.430	-1.371	0.000
C5	-1.430	2.921	0.000
C6	1.430	-2.921	0.000
C7	-2.859	3.519	0.000
C8	2.859	-3.519	0.000
C9	-2.843	5.069	0.000
C10	2.843	-5.069	0.000
H11	0.541	1.135	0.886
H12	0.541	1.135	-0.886
H13	-0.541	-1.135	0.886
H14	-0.541	-1.135	-0.886
H15	-1.971	1.010	-0.886
H16	-1.971	1.010	0.886
H17	1.971	-1.010	-0.886
H18	1.971	-1.010	0.886
H19	-0.889	3.281	0.885
H20	-0.889	3.281	-0.885
H21	0.889	-3.281	0.885
H22	0.889	-3.281	-0.885
H23	-3.398	3.155	-0.884
H24	-3.398	3.155	0.884
H25	3.398	-3.155	-0.884
H26	3.398	-3.155	0.884
H27	-3.861	5.474	0.000
H28	-2.321	5.443	0.888
H29	-2.321	5.443	-0.888
H30	3.861	-5.474	0.000
H31	2.321	-5.443	0.888
H32	2.321	-5.443	-0.888

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		1.5496	1.5495	2.5790	2.5786	3.9624	3.9628	5.1586	5.1499	6.4986	1.0989	1.0989	2.1740	2.1740	2.1739	2.1739	2.8032	2.8032	2.8030	2.8030	4.2458	4.2458	4.2421	4.2421	5.2702	5.2702	6.0819	5.2882	5.2882	7.3455	6.6958	6.6958
C2	1.5496		2.5790	1.5495	3.9624	2.5786	5.1586	3.9628	6.4986	5.1499	2.1740	2.1740	1.0989	1.0989	2.8032	2.8032	2.1739	2.1739	4.2458	4.2458	2.8030	2.8030	5.2702	5.2702	4.2421	4.2421	7.3455	6.6958	6.6958	6.0819	5.2882	5.2882
C3	1.5495	2.5790		3.9627	1.5492	5.1576	2.5795	6.5047	3.9583	7.7289	2.1740	2.1740	2.8033	2.8033	1.0989	1.0989	4.2459	4.2459	2.1739	2.1739	5.2734	5.2734	2.7995	2.7995	6.6771	6.6771	4.7688	4.2613	4.2613	8.6519	7.8289	7.8289
C4	2.5790	1.5495	3.9627		5.1576	1.5492	6.5047	2.5795	7.7289	3.9583	2.8033	2.8033	2.1740	2.1740	4.2459	4.2459	1.0989	1.0989	5.2734	5.2734	2.1739	2.1739	6.6771	6.6771	2.7995	2.7995	8.6519	7.8289	7.8289	4.7688	4.2613	4.2613
C5	2.5786	3.9624	1.5492	5.1576		6.5038	1.5491	7.7372	2.5713	9.0604	2.8031	2.8031	4.2457	4.2457	2.1740	2.1740	5.2732	5.2732	1.0989	1.0989	6.6802	6.6802	2.1702	2.1702	7.8109	7.8109	3.5255	2.8185	2.8185	9.9230	9.2089	9.2089
C6	3.9624	2.5786	5.1576	1.5492	6.5038		7.7372	1.5491	9.0604	2.5713	4.2457	4.2457	2.8031	2.8031	5.2732	5.2732	2.1740	2.1740	6.6802	6.6802	1.0989	1.0989	7.8109	7.8109	2.1702	2.1702	9.9230	9.2089	9.2089	3.5255	2.8185	2.8185
C7	3.9628	5.1586	2.5795	6.5047	1.5491	7.7372		9.0680	1.5500	10.3084	4.2458	4.2458	5.2745	5.2745	2.8045	2.8045	6.6807	6.6807	2.1733	2.1733	7.8149	7.8149	1.0977	1.0977	9.1912	9.1912	2.1969	2.1859	2.1859	11.2264	10.3892	10.3892
C8	5.1586	3.9628	6.5047	2.5795	7.7372	1.5491	9.0680		10.3084	1.5500	5.2745	5.2745	4.2458	4.2458	6.6807	6.6807	2.8045	2.8045	7.8149	7.8149	2.1733	2.1733	9.1912	9.1912	1.0977	1.0977	11.2264	10.3892	10.3892	2.1969	2.1859	2.1859
C9	5.1499	6.4986	3.9583	7.7289	2.5713	9.0604	1.5500	10.3084		11.6235	5.2640	5.2640	6.6766	6.6766	4.2445	4.2445	7.8051	7.8051	2.7927	2.7927	9.1889	9.1889	2.1798	2.1798	10.3620	10.3620	1.0955	1.0957	1.0957	12.4939	11.7452	11.7452
C10	6.4986	5.1499	7.7289	3.9583	9.0604	2.5713	10.3084	1.5500	11.6235		6.6766	6.6766	5.2640	5.2640	7.8051	7.8051	4.2445	4.2445	9.1889	9.1889	2.7927	2.7927	10.3620	10.3620	2.1798	2.1798	12.4939	11.7452	11.7452	1.0955	1.0957	1.0957
H11	1.0989	2.1740	2.1740	2.8033	2.8031	4.2457	4.2458	5.2745	5.2640	6.6766		1.7714	2.5157	3.0768	3.0768	2.5157	3.1286	2.5788	2.5786	3.1283	4.4305	4.7715	4.7677	4.4269	5.4503	5.1549	6.2439	5.1716	5.4674	7.4493	6.8147	7.0418
H12	1.0989	2.1740	2.1740	2.8033	2.8031	4.2457	4.2458	5.2745	5.2640	6.6766	1.7714		3.0768	2.5157	2.5157	3.0768	2.5788	3.1286	3.1283	2.5786	4.7715	4.4305	4.4269	4.7677	5.1549	5.4503	6.2439	5.4674	5.1716	7.4493	7.0418	6.8147
H13	2.1740	1.0989	2.8033	2.1740	4.2457	2.8031	5.2745	4.2458	6.6766	5.2640	2.5157	3.0768		1.7714	3.1286	2.5788	3.0768	2.5157	4.4305	4.7715	2.5786	3.1283	5.4503	5.1549	4.7677	4.4269	7.4493	6.8147	7.0418	6.2439	5.1716	5.4674
H14	2.1740	1.0989	2.8033	2.1740	4.2457	2.8031	5.2745	4.2458	6.6766	5.2640	3.0768	2.5157	1.7714		2.5788	3.1286	2.5157	3.0768	4.7715	4.4305	3.1283	2.5786	5.1549	5.4503	4.4269	4.7677	7.4493	7.0418	6.8147	6.2439	5.4674	5.1716
H15	2.1739	2.8032	1.0989	4.2459	2.1740	5.2732	2.8045	6.6807	4.2445	7.8051	3.0768	2.5157	3.1286	2.5788		1.7714	4.4305	4.7714	3.0769	2.5160	5.4530	5.1574	2.5761	3.1256	6.7959	7.0226	4.9274	4.7868	4.4460	8.7663	7.9508	7.7504
H16	2.1739	2.8032	1.0989	4.2459	2.1740	5.2732	2.8045	6.6807	4.2445	7.8051	2.5157	3.0768	2.5788	3.1286	1.7714		4.7714	4.4305	2.5160	3.0769	5.1574	5.4530	3.1256	2.5761	7.0226	6.7959	4.9274	4.4460	4.7868	8.7663	7.7504	7.9508
H17	2.8032	2.1739	4.2459	1.0989	5.2732	2.1740	6.6807	2.8045	7.8051	4.2445	3.1286	2.5788	3.0768	2.5157	4.4305	4.7714		1.7714	5.4530	5.1574	3.0769	2.5160	6.7959	7.0226	2.5761	3.1256	8.7663	7.9508	7.7504	4.9274	4.7868	4.4460
H18	2.8032	2.1739	4.2459	1.0989	5.2732	2.1740	6.6807	2.8045	7.8051	4.2445	2.5788	3.1286	2.5157	3.0768	4.7714	4.4305	1.7714		5.1574	5.4530	2.5160	3.0769	7.0226	6.7959	3.1256	2.5761	8.7663	7.7504	7.9508	4.9274	4.4460	4.7868
H19	2.8030	4.2458	2.1739	5.2734	1.0989	6.6802	2.1733	7.8149	2.7927	9.1889	2.5786	3.1283	4.4305	4.7715	3.0769	2.5160	5.4530	5.1574		1.7709	6.7992	7.0261	3.0734	2.5126	7.9334	7.7335	3.7982	2.5930	3.1415	10.0000	9.2958	9.4635
H20	2.8030	4.2458	2.1739	5.2734	1.0989	6.6802	2.1733	7.8149	2.7927	9.1889	3.1283	2.5786	4.7715	4.4305	2.5160	3.0769	5.1574	5.4530	1.7709		7.0261	6.7992	2.5126	3.0734	7.7335	7.9334	3.7982	3.1415	2.5930	10.0000	9.4635	9.2958
H21	4.2458	2.8030	5.2734	2.1739	6.6802	1.0989	7.8149	2.1733	9.1889	2.7927	4.4305	4.7715	2.5786	3.1283	5.4530	5.1574	3.0769	2.5160	6.7992	7.0261		1.7709	7.9334	7.7335	3.0734	2.5126	10.0000	9.2958	9.4635	3.7982	2.5930	3.1415
H22	4.2458	2.8030	5.2734	2.1739	6.6802	1.0989	7.8149	2.1733	9.1889	2.7927	4.7715	4.4305	3.1283	2.5786	5.1574	5.4530	2.5160	3.0769	7.0261	6.7992	1.7709		7.7335	7.9334	2.5126	3.0734	10.0000	9.4635	9.2958	3.7982	3.1415	2.5930
H23	4.2421	5.2702	2.7995	6.6771	2.1702	7.8109	1.0977	9.1912	2.1798	10.3620	4.7677	4.4269	5.4503	5.1549	2.5761	3.1256	6.7959	7.0226	3.0734	2.5126	7.9334	7.7335		1.7688	9.2742	9.4414	2.5245	3.0874	2.5279	11.3111	10.4775	10.3265
H24	4.2421	5.2702	2.7995	6.6771	2.1702	7.8109	1.0977	9.1912	2.1798	10.3620	4.4269	4.7677	5.1549	5.4503	3.1256	2.5761	7.0226	6.7959	2.5126	3.0734	7.7335	7.9334	1.7688		9.4414	9.2742	2.5245	2.5279	3.0874	11.3111	10.3265	10.4775
H25	5.2702	4.2421	6.6771	2.7995	7.8109	2.1702	9.1912	1.0977	10.3620	2.1798	5.4503	5.1549	4.7677	4.4269	6.7959	7.0226	2.5761	3.1256	7.9334	7.7335	3.0734	2.5126	9.2742	9.4414		1.7688	11.3111	10.4775	10.3265	2.5245	3.0874	2.5279
H26	5.2702	4.2421	6.6771	2.7995	7.8109	2.1702	9.1912	1.0977	10.3620	2.1798	5.1549	5.4503	4.4269	4.7677	7.0226	6.7959	3.1256	2.5761	7.7335	7.9334	2.5126	3.0734	9.4414	9.2742	1.7688		11.3111	10.3265	10.4775	2.5245	2.5279	3.0874
H27	6.0819	7.3455	4.7688	8.6519	3.5255	9.9230	2.1969	11.2264	1.0955	12.4939	6.2439	6.2439	7.4493	7.4493	4.9274	4.9274	8.7663	8.7663	3.7982	3.7982	10.0000	10.0000	2.5245	2.5245	11.3111	11.3111		1.7775	1.7775	13.3974	12.5771	12.5771
H28	5.2882	6.6958	4.2613	7.8289	2.8185	9.2089	2.1859	10.3892	1.0957	11.7452	5.1716	5.4674	6.8147	7.0418	4.7868	4.4460	7.9508	7.7504	2.5930	3.1415	9.2958	9.4635	3.0874	2.5279	10.4775	10.3265	1.7775		1.7762	12.5771	11.8340	11.9665
H29	5.2882	6.6958	4.2613	7.8289	2.8185	9.2089	2.1859	10.3892	1.0957	11.7452	5.4674	5.1716	7.0418	6.8147	4.4460	4.7868	7.7504	7.9508	3.1415	2.5930	9.4635	9.2958	2.5279	3.0874	10.3265	10.4775	1.7775	1.7762		12.5771	11.9665	11.8340
H30	7.3455	6.0819	8.6519	4.7688	9.9230	3.5255	11.2264	2.1969	12.4939	1.0955	7.4493	7.4493	6.2439	6.2439	8.7663	8.7663	4.9274	4.9274	10.0000	10.0000	3.7982	3.7982	11.3111	11.3111	2.5245	2.5245	13.3974	12.5771	12.5771		1.7775	1.7775
H31	6.6958	5.2882	7.8289	4.2613	9.2089	2.8185	10.3892	2.1859	11.7452	1.0957	6.8147	7.0418	5.1716	5.4674	7.9508	7.7504	4.7868	4.4460	9.2958	9.4635	2.5930	3.1415	10.4775	10.3265	3.0874	2.5279	12.5771	11.8340	11.9665	1.7775		1.7762
H32	6.6958	5.2882	7.8289	4.2613	9.2089	2.8185	10.3892	2.1859	11.7452	1.0957	7.0418	6.8147	5.4674	5.1716	7.7504	7.9508	4.4460	4.7868	9.4635	9.2958	3.1415	2.5930	10.3265	10.4775	2.5279	3.0874	12.5771	11.9665	11.8340	1.7775	1.7762

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.650		C1	C2	H13	109.157
C1	C2	H14	109.157		C1	C3	C5	112.641
C1	C3	H15	109.154		C1	C3	H16	109.154
C2	C1	C3	112.650		C2	C1	H11	109.157
C2	C1	H12	109.157		C2	C4	C6	112.641
C2	C4	H17	109.154		C2	C4	H18	109.154
C3	C1	H11	109.163		C3	C1	H12	109.163
C3	C5	C7	112.723		C3	C5	H19	109.173
C3	C5	H20	109.173		C4	C2	H13	109.163
C4	C2	H14	109.163		C4	C6	C8	112.723
C4	C6	H21	109.173		C4	C6	H22	109.173
C5	C3	H15	109.175		C5	C3	H16	109.175
C5	C7	C9	112.135		C5	C7	H23	108.963
C5	C7	H24	108.963		C6	C4	H17	109.175
C6	C4	H18	109.175		C6	C8	C10	112.135
C6	C8	H25	108.963		C6	C8	H26	108.963
C7	C5	H19	109.131		C7	C5	H20	109.131
C7	C9	H27	111.125		C7	C9	H28	110.242
C7	C9	H29	110.242		C8	C6	H21	109.131
C8	C6	H22	109.131		C8	C10	H30	111.125
C8	C10	H31	110.242		C8	C10	H32	110.242
C9	C7	H23	109.648		C9	C7	H24	109.648
C10	C8	H25	109.648		C10	C8	H26	109.648
H11	C1	H12	107.414		H13	C2	H14	107.414
H15	C3	H16	107.405		H17	C4	H18	107.405
H19	C5	H20	107.366		H21	C6	H22	107.366
H23	C7	H24	107.361		H25	C8	H26	107.361
H27	C9	H28	108.429		H27	C9	H29	108.429
H28	C9	H29	108.295		H30	C10	H31	108.429
H30	C10	H32	108.429		H31	C10	H32	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability