All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-392.675975
Energy at 298.15K
HF Energy	-391.573793
Nuclear repulsion energy	520.176671

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 CISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CISD/6-311G*

A	B	C
0.28713	0.00853	0.00841

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.761	0.000
C2	0.000	-0.761	0.000
C3	-1.398	1.365	0.000
C4	1.398	-1.365	0.000
C5	-1.398	2.888	0.000
C6	1.398	-2.888	0.000
C7	-2.796	3.493	0.000
C8	2.796	-3.493	0.000
C9	-2.786	5.015	0.000
C10	2.786	-5.015	0.000
H11	0.547	1.121	0.871
H12	0.547	1.121	-0.871
H13	-0.547	-1.121	0.871
H14	-0.547	-1.121	-0.871
H15	-1.946	1.005	-0.871
H16	-1.946	1.005	0.871
H17	1.946	-1.005	-0.871
H18	1.946	-1.005	0.871
H19	-0.851	3.248	0.871
H20	-0.851	3.248	-0.871
H21	0.851	-3.248	0.871
H22	0.851	-3.248	-0.871
H23	-3.343	3.133	-0.871
H24	-3.343	3.133	0.871
H25	3.343	-3.133	-0.871
H26	3.343	-3.133	0.871
H27	-3.794	5.420	0.000
H28	-2.275	5.403	0.877
H29	-2.275	5.403	-0.877
H30	3.794	-5.420	0.000
H31	2.275	-5.403	0.877
H32	2.275	-5.403	-0.877

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		1.5228	1.5230	2.5449	2.5449	3.9079	3.9087	5.0908	5.0847	6.4131	1.0900	1.0900	2.1456	2.1456	2.1458	2.1458	2.7687	2.7687	2.7691	2.7691	4.1906	4.1906	4.1902	4.1902	5.2058	5.2058	6.0081	5.2432	5.2432	7.2530	6.6293	6.6293
C2	1.5228		2.5449	1.5230	3.9079	2.5449	5.0908	3.9087	6.4131	5.0847	2.1456	2.1456	1.0900	1.0900	2.7687	2.7687	2.1458	2.1458	4.1906	4.1906	2.7691	2.7691	5.2058	5.2058	4.1902	4.1902	7.2530	6.6293	6.6293	6.0081	5.2432	5.2432
C3	1.5230	2.5449		3.9081	1.5229	5.0898	2.5458	6.4179	3.9050	7.6296	2.1457	2.1457	2.7686	2.7686	1.0900	1.0900	4.1904	4.1904	2.1461	2.1461	5.2058	5.2058	2.7687	2.7687	6.5932	6.5932	4.7100	4.2245	4.2245	8.5438	7.7504	7.7504
C4	2.5449	1.5230	3.9081		5.0898	1.5229	6.4179	2.5458	7.6296	3.9050	2.7686	2.7686	2.1457	2.1457	4.1904	4.1904	1.0900	1.0900	5.2058	5.2058	2.1461	2.1461	6.5932	6.5932	2.7687	2.7687	8.5438	7.7504	7.7504	4.7100	4.2245	4.2245
C5	2.5449	3.9079	1.5229	5.0898		6.4169	1.5231	7.6356	2.5398	8.9421	2.7685	2.7685	4.1900	4.1900	2.1456	2.1456	5.2054	5.2054	1.0901	1.0901	6.5931	6.5931	2.1445	2.1445	7.7129	7.7129	3.4860	2.8046	2.8046	9.7970	9.1106	9.1106
C6	3.9079	2.5449	5.0898	1.5229	6.4169		7.6356	1.5231	8.9421	2.5398	4.1900	4.1900	2.7685	2.7685	5.2054	5.2054	2.1456	2.1456	6.5931	6.5931	1.0901	1.0901	7.7129	7.7129	2.1445	2.1445	9.7970	9.1106	9.1106	3.4860	2.8046	2.8046
C7	3.9087	5.0908	2.5458	6.4179	1.5231	7.6356		8.9481	1.5223	10.1755	4.1905	4.1905	5.2064	5.2064	2.7696	2.7696	6.5935	6.5935	2.1451	2.1451	7.7138	7.7138	1.0891	1.0891	9.0745	9.0745	2.1704	2.1660	2.1660	11.0846	10.2773	10.2773
C8	5.0908	3.9087	6.4179	2.5458	7.6356	1.5231	8.9481		10.1755	1.5223	5.2064	5.2064	4.1905	4.1905	6.5935	6.5935	2.7696	2.7696	7.7138	7.7138	2.1451	2.1451	9.0745	9.0745	1.0891	1.0891	11.0846	10.2773	10.2773	2.1704	2.1660	2.1660
C9	5.0847	6.4131	3.9050	7.6296	2.5398	8.9421	1.5223	10.1755		11.4738	5.1990	5.1990	6.5898	6.5898	4.1887	4.1887	7.7064	7.7064	2.7611	2.7611	9.0702	9.0702	2.1468	2.1468	10.2330	10.2330	1.0862	1.0869	1.0869	12.3364	11.6156	11.6156
C10	6.4131	5.0847	7.6296	3.9050	8.9421	2.5398	10.1755	1.5223	11.4738		6.5898	6.5898	5.1990	5.1990	7.7064	7.7064	4.1887	4.1887	9.0702	9.0702	2.7611	2.7611	10.2330	10.2330	2.1468	2.1468	12.3364	11.6156	11.6156	1.0862	1.0869	1.0869
H11	1.0900	2.1456	2.1457	2.7686	2.7685	4.1900	4.1905	5.2064	5.1990	6.5898		1.7423	2.4958	3.0438	3.0440	2.4960	3.0843	2.5451	2.5454	3.0846	4.3803	4.7141	4.7132	4.3795	5.3806	5.0909	6.1712	5.1282	5.4180	7.3547	6.7496	6.9723
H12	1.0900	2.1456	2.1457	2.7686	2.7685	4.1900	4.1905	5.2064	5.1990	6.5898	1.7423		3.0438	2.4958	2.4960	3.0440	2.5451	3.0843	3.0846	2.5454	4.7141	4.3803	4.3795	4.7132	5.0909	5.3806	6.1712	5.4180	5.1282	7.3547	6.9723	6.7496
H13	2.1456	1.0900	2.7686	2.1457	4.1900	2.7685	5.2064	4.1905	6.5898	5.1990	2.4958	3.0438		1.7423	3.0843	2.5451	3.0440	2.4960	4.3803	4.7141	2.5454	3.0846	5.3806	5.0909	4.7132	4.3795	7.3547	6.7496	6.9723	6.1712	5.1282	5.4180
H14	2.1456	1.0900	2.7686	2.1457	4.1900	2.7685	5.2064	4.1905	6.5898	5.1990	3.0438	2.4958	1.7423		2.5451	3.0843	2.4960	3.0440	4.7141	4.3803	3.0846	2.5454	5.0909	5.3806	4.3795	4.7132	7.3547	6.9723	6.7496	6.1712	5.4180	5.1282
H15	2.1458	2.7687	1.0900	4.1904	2.1456	5.2054	2.7696	6.5935	4.1887	7.7064	3.0440	2.4960	3.0843	2.5451		1.7424	4.3801	4.7140	3.0441	2.4962	5.3804	5.0905	2.5458	3.0847	6.7152	6.9375	4.8650	4.7445	4.4107	8.6595	7.8699	7.6733
H16	2.1458	2.7687	1.0900	4.1904	2.1456	5.2054	2.7696	6.5935	4.1887	7.7064	2.4960	3.0440	2.5451	3.0843	1.7424		4.7140	4.3801	2.4962	3.0441	5.0905	5.3804	3.0847	2.5458	6.9375	6.7152	4.8650	4.4107	4.7445	8.6595	7.6733	7.8699
H17	2.7687	2.1458	4.1904	1.0900	5.2054	2.1456	6.5935	2.7696	7.7064	4.1887	3.0843	2.5451	3.0440	2.4960	4.3801	4.7140		1.7424	5.3804	5.0905	3.0441	2.4962	6.7152	6.9375	2.5458	3.0847	8.6595	7.8699	7.6733	4.8650	4.7445	4.4107
H18	2.7687	2.1458	4.1904	1.0900	5.2054	2.1456	6.5935	2.7696	7.7064	4.1887	2.5451	3.0843	2.4960	3.0440	4.7140	4.3801	1.7424		5.0905	5.3804	2.4962	3.0441	6.9375	6.7152	3.0847	2.5458	8.6595	7.6733	7.8699	4.8650	4.4107	4.7445
H19	2.7691	4.1906	2.1461	5.2058	1.0901	6.5931	2.1451	7.7138	2.7611	9.0702	2.5454	3.0846	4.3803	4.7141	3.0441	2.4962	5.3804	5.0905		1.7424	6.7159	6.9382	3.0423	2.4942	7.8325	7.6363	3.7597	2.5828	3.1188	9.8731	9.1990	9.3636
H20	2.7691	4.1906	2.1461	5.2058	1.0901	6.5931	2.1451	7.7138	2.7611	9.0702	3.0846	2.5454	4.7141	4.3803	2.4962	3.0441	5.0905	5.3804	1.7424		6.9382	6.7159	2.4942	3.0423	7.6363	7.8325	3.7597	3.1188	2.5828	9.8731	9.3636	9.1990
H21	4.1906	2.7691	5.2058	2.1461	6.5931	1.0901	7.7138	2.1451	9.0702	2.7611	4.3803	4.7141	2.5454	3.0846	5.3804	5.0905	3.0441	2.4962	6.7159	6.9382		1.7424	7.8325	7.6363	3.0423	2.4942	9.8731	9.1990	9.3636	3.7597	2.5828	3.1188
H22	4.1906	2.7691	5.2058	2.1461	6.5931	1.0901	7.7138	2.1451	9.0702	2.7611	4.7141	4.3803	3.0846	2.5454	5.0905	5.3804	2.4962	3.0441	6.9382	6.7159	1.7424		7.6363	7.8325	2.4942	3.0423	9.8731	9.3636	9.1990	3.7597	3.1188	2.5828
H23	4.1902	5.2058	2.7687	6.5932	2.1445	7.7129	1.0891	9.0745	2.1468	10.2330	4.7132	4.3795	5.3806	5.0909	2.5458	3.0847	6.7152	6.9375	3.0423	2.4942	7.8325	7.6363		1.7415	9.1632	9.3273	2.4883	3.0575	2.5087	11.1737	10.3675	10.2191
H24	4.1902	5.2058	2.7687	6.5932	2.1445	7.7129	1.0891	9.0745	2.1468	10.2330	4.3795	4.7132	5.0909	5.3806	3.0847	2.5458	6.9375	6.7152	2.4942	3.0423	7.6363	7.8325	1.7415		9.3273	9.1632	2.4883	2.5087	3.0575	11.1737	10.2191	10.3675
H25	5.2058	4.1902	6.5932	2.7687	7.7129	2.1445	9.0745	1.0891	10.2330	2.1468	5.3806	5.0909	4.7132	4.3795	6.7152	6.9375	2.5458	3.0847	7.8325	7.6363	3.0423	2.4942	9.1632	9.3273		1.7415	11.1737	10.3675	10.2191	2.4883	3.0575	2.5087
H26	5.2058	4.1902	6.5932	2.7687	7.7129	2.1445	9.0745	1.0891	10.2330	2.1468	5.0909	5.3806	4.3795	4.7132	6.9375	6.7152	3.0847	2.5458	7.6363	7.8325	2.4942	3.0423	9.3273	9.1632	1.7415		11.1737	10.2191	10.3675	2.4883	2.5087	3.0575
H27	6.0081	7.2530	4.7100	8.5438	3.4860	9.7970	2.1704	11.0846	1.0862	12.3364	6.1712	6.1712	7.3547	7.3547	4.8650	4.8650	8.6595	8.6595	3.7597	3.7597	9.8731	9.8731	2.4883	2.4883	11.1737	11.1737		1.7541	1.7541	13.2321	12.4397	12.4397
H28	5.2432	6.6293	4.2245	7.7504	2.8046	9.1106	2.1660	10.2773	1.0869	11.6156	5.1282	5.4180	6.7496	6.9723	4.7445	4.4107	7.8699	7.6733	2.5828	3.1188	9.1990	9.3636	3.0575	2.5087	10.3675	10.2191	1.7541		1.7539	12.4397	11.7253	11.8557
H29	5.2432	6.6293	4.2245	7.7504	2.8046	9.1106	2.1660	10.2773	1.0869	11.6156	5.4180	5.1282	6.9723	6.7496	4.4107	4.7445	7.6733	7.8699	3.1188	2.5828	9.3636	9.1990	2.5087	3.0575	10.2191	10.3675	1.7541	1.7539		12.4397	11.8557	11.7253
H30	7.2530	6.0081	8.5438	4.7100	9.7970	3.4860	11.0846	2.1704	12.3364	1.0862	7.3547	7.3547	6.1712	6.1712	8.6595	8.6595	4.8650	4.8650	9.8731	9.8731	3.7597	3.7597	11.1737	11.1737	2.4883	2.4883	13.2321	12.4397	12.4397		1.7541	1.7541
H31	6.6293	5.2432	7.7504	4.2245	9.1106	2.8046	10.2773	2.1660	11.6156	1.0869	6.7496	6.9723	5.1282	5.4180	7.8699	7.6733	4.7445	4.4107	9.1990	9.3636	2.5828	3.1188	10.3675	10.2191	3.0575	2.5087	12.4397	11.7253	11.8557	1.7541		1.7539
H32	6.6293	5.2432	7.7504	4.2245	9.1106	2.8046	10.2773	2.1660	11.6156	1.0869	6.9723	6.7496	5.4180	5.1282	7.6733	7.8699	4.4107	4.7445	9.3636	9.1990	3.1188	2.5828	10.2191	10.3675	2.5087	3.0575	12.4397	11.8557	11.7253	1.7541	1.7539

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.343		C1	C2	H13	109.287
C1	C2	H14	109.287		C1	C3	C5	113.339
C1	C3	H15	109.289		C1	C3	H16	109.289
C2	C1	C3	113.343		C2	C1	H11	109.287
C2	C1	H12	109.287		C2	C4	C6	113.339
C2	C4	H17	109.289		C2	C4	H18	109.289
C3	C1	H11	109.281		C3	C1	H12	109.281
C3	C5	C7	113.401		C3	C5	H19	109.315
C3	C5	H20	109.315		C4	C2	H13	109.281
C4	C2	H14	109.281		C4	C6	C8	113.401
C4	C6	H21	109.315		C4	C6	H22	109.315
C5	C3	H15	109.280		C5	C3	H16	109.280
C5	C7	C9	113.023		C5	C7	H23	109.238
C5	C7	H24	109.238		C6	C4	H17	109.280
C6	C4	H18	109.280		C6	C8	C10	113.023
C6	C8	H25	109.238		C6	C8	H26	109.238
C7	C5	H19	109.225		C7	C5	H20	109.225
C7	C9	H27	111.527		C7	C9	H28	111.128
C7	C9	H29	111.128		C8	C6	H21	109.225
C8	C6	H22	109.225		C8	C10	H30	111.527
C8	C10	H31	111.128		C8	C10	H32	111.128
C9	C7	H23	109.470		C9	C7	H24	109.470
C10	C8	H25	109.470		C10	C8	H26	109.470
H11	C1	H12	106.106		H13	C2	H14	106.106
H15	C3	H16	106.110		H17	C4	H18	106.110
H19	C5	H20	106.100		H21	C6	H22	106.100
H23	C7	H24	106.172		H25	C8	H26	106.172
H27	C9	H28	107.646		H27	C9	H29	107.646
H28	C9	H29	107.578		H30	C10	H31	107.646
H30	C10	H32	107.646		H31	C10	H32	107.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability