All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-390.405054
Energy at 298.15K	-390.428814
HF Energy	-389.341973
Nuclear repulsion energy	511.491065

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 MP4/3-21G

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	3091	2997	0.00
2	Ag	3021	2930	0.00
3	Ag	3019	2928	0.00
4	Ag	3008	2918	0.00
5	Ag	3003	2912	0.00
6	Ag	3001	2911	0.00
7	Ag	1583	1535	0.00
8	Ag	1574	1527	0.00
9	Ag	1564	1517	0.00
10	Ag	1560	1513	0.00
11	Ag	1556	1509	0.00
12	Ag	1471	1427	0.00
13	Ag	1417	1374	0.00
14	Ag	1408	1366	0.00
15	Ag	1390	1348	0.00
16	Ag	1322	1282	0.00
17	Ag	1158	1123	0.00
18	Ag	1044	1012	0.00
19	Ag	1039	1008	0.00
20	Ag	1021	990	0.00
21	Ag	975	945	0.00
22	Ag	877	851	0.00
23	Ag	506	491	0.00
24	Ag	364	353	0.00
25	Ag	219	213	0.00
26	Ag	133	129	0.00
27	Au	3093	3000	0.00
28	Au	3075	2982	0.00
29	Au	3059	2967	0.00
30	Au	3041	2949	0.00
31	Au	3029	2937	0.00
32	Au	1579	1532	0.00
33	Au	1381	1340	0.00
34	Au	1374	1333	0.00
35	Au	1342	1301	0.00
36	Au	1272	1234	0.00
37	Au	1099	1066	0.00
38	Au	970	940	0.00
39	Au	832	807	0.00
40	Au	753	730	0.00
41	Au	734	712	0.00
42	Au	250	242	0.00
43	Au	157	152	0.00
44	Au	132	128	0.00
45	Au	44	43	0.00
46	Au	31	30	0.00
47	Bg	3093	2999	0.00
48	Bg	3067	2975	0.00
49	Bg	3050	2958	0.00
50	Bg	3034	2942	0.00
51	Bg	3027	2936	0.00
52	Bg	1579	1532	0.00
53	Bg	1382	1340	0.00
54	Bg	1368	1327	0.00
55	Bg	1365	1323	0.00
56	Bg	1308	1268	0.00
57	Bg	1247	1210	0.00
58	Bg	1040	1009	0.00
59	Bg	897	870	0.00
60	Bg	783	759	0.00
61	Bg	740	717	0.00
62	Bg	249	241	0.00
63	Bg	168	163	0.00
64	Bg	107	103	0.00
65	Bg	78	76	0.00
66	Bu	3091	2997	0.00
67	Bu	3021	2930	0.00
68	Bu	3020	2929	0.00
69	Bu	3014	2923	0.00
70	Bu	3004	2913	0.00
71	Bu	3001	2910	0.00
72	Bu	1584	1536	0.00
73	Bu	1579	1531	0.00
74	Bu	1569	1522	0.00
75	Bu	1560	1513	0.00
76	Bu	1556	1509	0.00
77	Bu	1471	1427	0.00
78	Bu	1415	1372	0.00
79	Bu	1410	1367	0.00
80	Bu	1359	1318	0.00
81	Bu	1279	1240	0.00
82	Bu	1131	1096	0.00
83	Bu	1041	1010	0.00
84	Bu	1013	982	0.00
85	Bu	953	924	0.00
86	Bu	894	867	0.00
87	Bu	479	465	0.00
88	Bu	398	386	0.00
89	Bu	243	235	0.00
90	Bu	51	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67142.3 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 65114.6 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 MP4/3-21G

A	B	C
0.27504	0.00825	0.00814

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

Geometric Data calculated at MP4/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.000
C2	-0.000	-0.778	0.000
C3	-1.437	1.374	0.000
C4	1.437	-1.374	0.000
C5	-1.437	2.930	0.000
C6	1.437	-2.930	0.000
C7	-2.873	3.528	0.000
C8	2.873	-3.528	0.000
C9	-2.858	5.084	0.000
C10	2.858	-5.084	0.000
H11	0.543	1.140	0.889
H12	0.543	1.140	-0.889
H13	-0.543	-1.140	0.889
H14	-0.543	-1.140	-0.889
H15	-1.980	1.011	-0.889
H16	-1.980	1.011	0.889
H17	1.980	-1.011	-0.889
H18	1.980	-1.011	0.889
H19	-0.893	3.293	0.889
H20	-0.893	3.293	-0.889
H21	0.893	-3.293	0.889
H22	0.893	-3.293	-0.889
H23	-3.413	3.162	-0.888
H24	-3.413	3.162	0.888
H25	3.413	-3.162	-0.888
H26	3.413	-3.162	0.888
H27	-3.880	5.489	0.000
H28	-2.334	5.460	0.892
H29	-2.334	5.460	-0.892
H30	3.880	-5.489	0.000
H31	2.334	-5.460	0.892
H32	2.334	-5.460	-0.892

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		1.5562	1.5556	2.5879	2.5873	3.9764	3.9767	5.1762	5.1683	6.5219	1.1034	1.1034	2.1833	2.1833	2.1830	2.1830	2.8129	2.8129	2.8126	2.8126	4.2612	4.2612	4.2572	4.2572	5.2881	5.2881	6.1036	5.3066	5.3066	7.3714	6.7195	6.7195
C2	1.5562		2.5879	1.5556	3.9764	2.5873	5.1762	3.9767	6.5219	5.1683	2.1833	2.1833	1.1034	1.1034	2.8129	2.8129	2.1830	2.1830	4.2612	4.2612	2.8126	2.8126	5.2881	5.2881	4.2572	4.2572	7.3714	6.7195	6.7195	6.1036	5.3066	5.3066
C3	1.5556	2.5879		3.9765	1.5554	5.1752	2.5883	6.5271	3.9728	7.7562	2.1833	2.1833	2.8130	2.8130	1.1034	1.1034	4.2610	4.2610	2.1830	2.1830	5.2914	5.2914	2.8092	2.8092	6.7001	6.7001	4.7859	4.2767	4.2767	8.6823	7.8561	7.8561
C4	2.5879	1.5556	3.9765		5.1752	1.5554	6.5271	2.5883	7.7562	3.9728	2.8130	2.8130	2.1833	2.1833	4.2610	4.2610	1.1034	1.1034	5.2914	5.2914	2.1830	2.1830	6.7001	6.7001	2.8092	2.8092	8.6823	7.8561	7.8561	4.7859	4.2767	4.2767
C5	2.5873	3.9764	1.5554	5.1752		6.5261	1.5556	7.7635	2.5810	9.0922	2.8132	2.8132	4.2609	4.2609	2.1831	2.1831	5.2912	5.2912	1.1035	1.1035	6.7034	6.7034	2.1794	2.1794	7.8372	7.8372	3.5388	2.8286	2.8286	9.9576	9.2410	9.2410
C6	3.9764	2.5873	5.1752	1.5554	6.5261		7.7635	1.5556	9.0922	2.5810	4.2609	4.2609	2.8132	2.8132	5.2912	5.2912	2.1831	2.1831	6.7034	6.7034	1.1035	1.1035	7.8372	7.8372	2.1794	2.1794	9.9576	9.2410	9.2410	3.5388	2.8286	2.8286
C7	3.9767	5.1762	2.5883	6.5271	1.5556	7.7635		9.0991	1.5566	10.3445	4.2616	4.2616	5.2923	5.2923	2.8144	2.8144	6.7040	6.7040	2.1828	2.1828	7.8415	7.8415	1.1023	1.1023	9.2227	9.2227	2.2052	2.1948	2.1948	11.2657	10.4250	10.4250
C8	5.1762	3.9767	6.5271	2.5883	7.7635	1.5556	9.0991		10.3445	1.5566	5.2923	5.2923	4.2616	4.2616	6.7040	6.7040	2.8144	2.8144	7.8415	7.8415	2.1828	2.1828	9.2227	9.2227	1.1023	1.1023	11.2657	10.4250	10.4250	2.2052	2.1948	2.1948
C9	5.1683	6.5219	3.9728	7.7562	2.5810	9.0922	1.5566	10.3445		11.6649	5.2834	5.2834	6.7003	6.7003	4.2604	4.2604	7.8327	7.8327	2.8038	2.8038	9.2213	9.2213	2.1892	2.1892	10.3980	10.3980	1.0999	1.1003	1.1003	12.5382	11.7867	11.7867
C10	6.5219	5.1683	7.7562	3.9728	9.0922	2.5810	10.3445	1.5566	11.6649		6.7003	6.7003	5.2834	5.2834	7.8327	7.8327	4.2604	4.2604	9.2213	9.2213	2.8038	2.8038	10.3980	10.3980	2.1892	2.1892	12.5382	11.7867	11.7867	1.0999	1.1003	1.1003
H11	1.1034	2.1833	2.1833	2.8130	2.8132	4.2609	4.2616	5.2923	5.2834	6.7003		1.7787	2.5266	3.0899	3.0899	2.5267	3.1395	2.5871	2.5876	3.1398	4.4467	4.7892	4.7857	4.4434	5.4687	5.1717	6.2670	5.1900	5.4871	7.4753	6.8386	7.0668
H12	1.1034	2.1833	2.1833	2.8130	2.8132	4.2609	4.2616	5.2923	5.2834	6.7003	1.7787		3.0899	2.5266	2.5267	3.0899	2.5871	3.1395	3.1398	2.5876	4.7892	4.4467	4.4434	4.7857	5.1717	5.4687	6.2670	5.4871	5.1900	7.4753	7.0668	6.8386
H13	2.1833	1.1034	2.8130	2.1833	4.2609	2.8132	5.2923	4.2616	6.7003	5.2834	2.5266	3.0899		1.7787	3.1395	2.5871	3.0899	2.5267	4.4467	4.7892	2.5876	3.1398	5.4687	5.1717	4.7857	4.4434	7.4753	6.8386	7.0668	6.2670	5.1900	5.4871
H14	2.1833	1.1034	2.8130	2.1833	4.2609	2.8132	5.2923	4.2616	6.7003	5.2834	3.0899	2.5266	1.7787		2.5871	3.1395	2.5267	3.0899	4.7892	4.4467	3.1398	2.5876	5.1717	5.4687	4.4434	4.7857	7.4753	7.0668	6.8386	6.2670	5.4871	5.1900
H15	2.1830	2.8129	1.1034	4.2610	2.1831	5.2912	2.8144	6.7040	4.2604	7.8327	3.0899	2.5267	3.1395	2.5871		1.7785	4.4465	4.7890	3.0899	2.5269	5.4718	5.1747	2.5846	3.1368	6.8194	7.0472	4.9452	4.8047	4.4623	8.7974	7.9785	7.7771
H16	2.1830	2.8129	1.1034	4.2610	2.1831	5.2912	2.8144	6.7040	4.2604	7.8327	2.5267	3.0899	2.5871	3.1395	1.7785		4.7890	4.4465	2.5269	3.0899	5.1747	5.4718	3.1368	2.5846	7.0472	6.8194	4.9452	4.4623	4.8047	8.7974	7.7771	7.9785
H17	2.8129	2.1830	4.2610	1.1034	5.2912	2.1831	6.7040	2.8144	7.8327	4.2604	3.1395	2.5871	3.0899	2.5267	4.4465	4.7890		1.7785	5.4718	5.1747	3.0899	2.5269	6.8194	7.0472	2.5846	3.1368	8.7974	7.9785	7.7771	4.9452	4.8047	4.4623
H18	2.8129	2.1830	4.2610	1.1034	5.2912	2.1831	6.7040	2.8144	7.8327	4.2604	2.5871	3.1395	2.5267	3.0899	4.7890	4.4465	1.7785		5.1747	5.4718	2.5269	3.0899	7.0472	6.8194	3.1368	2.5846	8.7974	7.7771	7.9785	4.9452	4.4623	4.8047
H19	2.8126	4.2612	2.1830	5.2914	1.1035	6.7034	2.1828	7.8415	2.8038	9.2213	2.5876	3.1398	4.4467	4.7892	3.0899	2.5269	5.4718	5.1747		1.7781	6.8231	7.0510	3.0867	2.5237	7.9602	7.7593	3.8132	2.6024	3.1534	10.0349	9.3282	9.4967
H20	2.8126	4.2612	2.1830	5.2914	1.1035	6.7034	2.1828	7.8415	2.8038	9.2213	3.1398	2.5876	4.7892	4.4467	2.5269	3.0899	5.1747	5.4718	1.7781		7.0510	6.8231	2.5237	3.0867	7.7593	7.9602	3.8132	3.1534	2.6024	10.0349	9.4967	9.3282
H21	4.2612	2.8126	5.2914	2.1830	6.7034	1.1035	7.8415	2.1828	9.2213	2.8038	4.4467	4.7892	2.5876	3.1398	5.4718	5.1747	3.0899	2.5269	6.8231	7.0510		1.7781	7.9602	7.7593	3.0867	2.5237	10.0349	9.3282	9.4967	3.8132	2.6024	3.1534
H22	4.2612	2.8126	5.2914	2.1830	6.7034	1.1035	7.8415	2.1828	9.2213	2.8038	4.7892	4.4467	3.1398	2.5876	5.1747	5.4718	2.5269	3.0899	7.0510	6.8231	1.7781		7.7593	7.9602	2.5237	3.0867	10.0349	9.4967	9.3282	3.8132	3.1534	2.6024
H23	4.2572	5.2881	2.8092	6.7001	2.1794	7.8372	1.1023	9.2227	2.1892	10.3980	4.7857	4.4434	5.4687	5.1717	2.5846	3.1368	6.8194	7.0472	3.0867	2.5237	7.9602	7.7593		1.7763	9.3058	9.4738	2.5345	3.1004	2.5385	11.3505	10.5135	10.3617
H24	4.2572	5.2881	2.8092	6.7001	2.1794	7.8372	1.1023	9.2227	2.1892	10.3980	4.4434	4.7857	5.1717	5.4687	3.1368	2.5846	7.0472	6.8194	2.5237	3.0867	7.7593	7.9602	1.7763		9.4738	9.3058	2.5345	2.5385	3.1004	11.3505	10.3617	10.5135
H25	5.2881	4.2572	6.7001	2.8092	7.8372	2.1794	9.2227	1.1023	10.3980	2.1892	5.4687	5.1717	4.7857	4.4434	6.8194	7.0472	2.5846	3.1368	7.9602	7.7593	3.0867	2.5237	9.3058	9.4738		1.7763	11.3505	10.5135	10.3617	2.5345	3.1004	2.5385
H26	5.2881	4.2572	6.7001	2.8092	7.8372	2.1794	9.2227	1.1023	10.3980	2.1892	5.1717	5.4687	4.4434	4.7857	7.0472	6.8194	3.1368	2.5846	7.7593	7.9602	2.5237	3.0867	9.4738	9.3058	1.7763		11.3505	10.3617	10.5135	2.5345	2.5385	3.1004
H27	6.1036	7.3714	4.7859	8.6823	3.5388	9.9576	2.2052	11.2657	1.0999	12.5382	6.2670	6.2670	7.4753	7.4753	4.9452	4.9452	8.7974	8.7974	3.8132	3.8132	10.0349	10.0349	2.5345	2.5345	11.3505	11.3505		1.7854	1.7854	13.4448	12.6212	12.6212
H28	5.3066	6.7195	4.2767	7.8561	2.8286	9.2410	2.1948	10.4250	1.1003	11.7867	5.1900	5.4871	6.8386	7.0668	4.8047	4.4623	7.9785	7.7771	2.6024	3.1534	9.3282	9.4967	3.1004	2.5385	10.5135	10.3617	1.7854		1.7838	12.6212	11.8752	12.0084
H29	5.3066	6.7195	4.2767	7.8561	2.8286	9.2410	2.1948	10.4250	1.1003	11.7867	5.4871	5.1900	7.0668	6.8386	4.4623	4.8047	7.7771	7.9785	3.1534	2.6024	9.4967	9.3282	2.5385	3.1004	10.3617	10.5135	1.7854	1.7838		12.6212	12.0084	11.8752
H30	7.3714	6.1036	8.6823	4.7859	9.9576	3.5388	11.2657	2.2052	12.5382	1.0999	7.4753	7.4753	6.2670	6.2670	8.7974	8.7974	4.9452	4.9452	10.0349	10.0349	3.8132	3.8132	11.3505	11.3505	2.5345	2.5345	13.4448	12.6212	12.6212		1.7854	1.7854
H31	6.7195	5.3066	7.8561	4.2767	9.2410	2.8286	10.4250	2.1948	11.7867	1.1003	6.8386	7.0668	5.1900	5.4871	7.9785	7.7771	4.8047	4.4623	9.3282	9.4967	2.6024	3.1534	10.5135	10.3617	3.1004	2.5385	12.6212	11.8752	12.0084	1.7854		1.7838
H32	6.7195	5.3066	7.8561	4.2767	9.2410	2.8286	10.4250	2.1948	11.7867	1.1003	7.0668	6.8386	5.4871	5.1900	7.7771	7.9785	4.4623	4.8047	9.4967	9.3282	3.1534	2.6024	10.3617	10.5135	2.5385	3.1004	12.6212	12.0084	11.8752	1.7854	1.7838

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.535		C1	C2	H13	109.171
C1	C2	H14	109.171		C1	C3	C5	112.538
C1	C3	H15	109.181		C1	C3	H16	109.181
C2	C1	C3	112.535		C2	C1	H11	109.171
C2	C1	H12	109.171		C2	C4	C6	112.538
C2	C4	H17	109.181		C2	C4	H18	109.181
C3	C1	H11	109.210		C3	C1	H12	109.210
C3	C5	C7	112.612		C3	C5	H19	109.197
C3	C5	H20	109.197		C4	C2	H13	109.210
C4	C2	H14	109.210		C4	C6	C8	112.612
C4	C6	H21	109.197		C4	C6	H22	109.197
C5	C3	H15	109.208		C5	C3	H16	109.208
C5	C7	C9	112.064		C5	C7	H23	108.977
C5	C7	H24	108.977		C6	C4	H17	109.208
C6	C4	H18	109.208		C6	C8	C10	112.064
C6	C8	H25	108.977		C6	C8	H26	108.977
C7	C5	H19	109.171		C7	C5	H20	109.171
C7	C9	H27	111.060		C7	C9	H28	110.218
C7	C9	H29	110.218		C8	C6	H21	109.171
C8	C6	H22	109.171		C8	C10	H30	111.060
C8	C10	H31	110.218		C8	C10	H32	110.218
C9	C7	H23	109.669		C9	C7	H24	109.669
C10	C8	H25	109.669		C10	C8	H26	109.669
H11	C1	H12	107.412		H13	C2	H14	107.412
H15	C3	H16	107.391		H17	C4	H18	107.391
H19	C5	H20	107.354		H21	C6	H22	107.354
H23	C7	H24	107.366		H25	C8	H26	107.366
H27	C9	H28	108.481		H27	C9	H29	108.481
H28	C9	H29	108.308		H30	C10	H31	108.481
H30	C10	H32	108.481		H31	C10	H32	108.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability