All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-393.435660
Energy at 298.15K
HF Energy	-391.643856
Nuclear repulsion energy	520.087760

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVTZ

A	B	C
0.28454	0.00855	0.00843

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	-0.000	-0.762	0.000
C3	-1.401	1.360	0.000
C4	1.401	-1.360	0.000
C5	-1.401	2.883	0.000
C6	1.401	-2.883	0.000
C7	-2.802	3.482	0.000
C8	2.802	-3.482	0.000
C9	-2.784	5.006	0.000
C10	2.784	-5.006	0.000
H11	0.547	1.123	0.877
H12	0.547	1.123	-0.877
H13	-0.547	-1.123	0.877
H14	-0.547	-1.123	-0.877
H15	-1.948	0.999	-0.877
H16	-1.948	0.999	0.877
H17	1.948	-0.999	-0.877
H18	1.948	-0.999	0.877
H19	-0.854	3.245	0.877
H20	-0.854	3.245	-0.877
H21	0.854	-3.245	0.877
H22	0.854	-3.245	-0.877
H23	-3.346	3.119	-0.876
H24	-3.346	3.119	0.876
H25	3.346	-3.119	-0.876
H26	3.346	-3.119	0.876
H27	-3.791	5.421	0.000
H28	-2.264	5.386	0.881
H29	-2.264	5.386	-0.881
H30	3.791	-5.421	0.000
H31	2.264	-5.386	0.881
H32	2.264	-5.386	-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		1.5234	1.5234	2.5424	2.5424	3.9048	3.9053	5.0853	5.0758	6.4043	1.0947	1.0947	2.1493	2.1493	2.1493	2.1493	2.7679	2.7679	2.7685	2.7685	4.1894	4.1894	4.1860	4.1860	5.1985	5.1985	6.0068	5.2238	5.2238	7.2522	6.6104	6.6104
C2	1.5234		2.5424	1.5234	3.9048	2.5424	5.0853	3.9053	6.4043	5.0758	2.1493	2.1493	1.0947	1.0947	2.7679	2.7679	2.1493	2.1493	4.1894	4.1894	2.7685	2.7685	5.1985	5.1985	4.1860	4.1860	7.2522	6.6104	6.6104	6.0068	5.2238	5.2238
C3	1.5234	2.5424		3.9050	1.5232	5.0848	2.5429	6.4117	3.8994	7.6182	2.1494	2.1494	2.7680	2.7680	1.0947	1.0947	4.1888	4.1888	2.1496	2.1496	5.2018	5.2018	2.7651	2.7651	6.5852	6.5852	4.7120	4.2107	4.2107	8.5403	7.7278	7.7278
C4	2.5424	1.5234	3.9050		5.0848	1.5232	6.4117	2.5429	7.6182	3.8994	2.7680	2.7680	2.1494	2.1494	4.1888	4.1888	1.0947	1.0947	5.2018	5.2018	2.1496	2.1496	6.5852	6.5852	2.7651	2.7651	8.5403	7.7278	7.7278	4.7120	4.2107	4.2107
C5	2.5424	3.9048	1.5232	5.0848		6.4111	1.5234	7.6277	2.5334	8.9303	2.7681	2.7681	4.1888	4.1888	2.1493	2.1493	5.2011	5.2011	1.0948	1.0948	6.5884	6.5884	2.1462	2.1462	7.7027	7.7027	3.4861	2.7902	2.7902	9.7936	9.0880	9.0880
C6	3.9048	2.5424	5.0848	1.5232	6.4111		7.6277	1.5234	8.9303	2.5334	4.1888	4.1888	2.7681	2.7681	5.2011	5.2011	2.1493	2.1493	6.5884	6.5884	1.0948	1.0948	7.7027	7.7027	2.1462	2.1462	9.7936	9.0880	9.0880	3.4861	2.7902	2.7902
C7	3.9053	5.0853	2.5429	6.4117	1.5234	7.6277		8.9388	1.5238	10.1611	4.1893	4.1893	5.2018	5.2018	2.7688	2.7688	6.5883	6.5883	2.1490	2.1490	7.7064	7.7064	1.0932	1.0932	9.0633	9.0633	2.1764	2.1652	2.1652	11.0784	10.2513	10.2513
C8	5.0853	3.9053	6.4117	2.5429	7.6277	1.5234	8.9388		10.1611	1.5238	5.2018	5.2018	4.1893	4.1893	6.5883	6.5883	2.7688	2.7688	7.7064	7.7064	2.1490	2.1490	9.0633	9.0633	1.0932	1.0932	11.0784	10.2513	10.2513	2.1764	2.1652	2.1652
C9	5.0758	6.4043	3.8994	7.6182	2.5334	8.9303	1.5238	10.1611		11.4558	5.1906	5.1906	6.5828	6.5828	4.1864	4.1864	7.6949	7.6949	2.7557	2.7557	9.0598	9.0598	2.1547	2.1547	10.2158	10.2158	1.0897	1.0907	1.0907	12.3266	11.5868	11.5868
C10	6.4043	5.0758	7.6182	3.8994	8.9303	2.5334	10.1611	1.5238	11.4558		6.5828	6.5828	5.1906	5.1906	7.6949	7.6949	4.1864	4.1864	9.0598	9.0598	2.7557	2.7557	10.2158	10.2158	2.1547	2.1547	12.3266	11.5868	11.5868	1.0897	1.0907	1.0907
H11	1.0947	2.1493	2.1494	2.7680	2.7681	4.1888	4.1893	5.2018	5.1906	6.5828		1.7534	2.4982	3.0521	3.0520	2.4981	3.0882	2.5422	2.5429	3.0888	4.3786	4.7166	4.7132	4.3753	5.3760	5.0823	6.1695	5.1069	5.4008	7.3560	6.7316	6.9572
H12	1.0947	2.1493	2.1494	2.7680	2.7681	4.1888	4.1893	5.2018	5.1906	6.5828	1.7534		3.0521	2.4982	2.4981	3.0520	2.5422	3.0882	3.0888	2.5429	4.7166	4.3786	4.3753	4.7132	5.0823	5.3760	6.1695	5.4008	5.1069	7.3560	6.9572	6.7316
H13	2.1493	1.0947	2.7680	2.1494	4.1888	2.7681	5.2018	4.1893	6.5828	5.1906	2.4982	3.0521		1.7534	3.0882	2.5422	3.0520	2.4981	4.3786	4.7166	2.5429	3.0888	5.3760	5.0823	4.7132	4.3753	7.3560	6.7316	6.9572	6.1695	5.1069	5.4008
H14	2.1493	1.0947	2.7680	2.1494	4.1888	2.7681	5.2018	4.1893	6.5828	5.1906	3.0521	2.4982	1.7534		2.5422	3.0882	2.4981	3.0520	4.7166	4.3786	3.0888	2.5429	5.0823	5.3760	4.3753	4.7132	7.3560	6.9572	6.7316	6.1695	5.4008	5.1069
H15	2.1493	2.7679	1.0947	4.1888	2.1493	5.2011	2.7688	6.5883	4.1864	7.6949	3.0520	2.4981	3.0882	2.5422		1.7534	4.3778	4.7159	3.0524	2.4986	5.3789	5.0851	2.5402	3.0860	6.7070	6.9321	4.8704	4.7369	4.3988	8.6553	7.8483	7.6490
H16	2.1493	2.7679	1.0947	4.1888	2.1493	5.2011	2.7688	6.5883	4.1864	7.6949	2.4981	3.0520	2.5422	3.0882	1.7534		4.7159	4.3778	2.4986	3.0524	5.0851	5.3789	3.0860	2.5402	6.9321	6.7070	4.8704	4.3988	4.7369	8.6553	7.6490	7.8483
H17	2.7679	2.1493	4.1888	1.0947	5.2011	2.1493	6.5883	2.7688	7.6949	4.1864	3.0882	2.5422	3.0520	2.4981	4.3778	4.7159		1.7534	5.3789	5.0851	3.0524	2.4986	6.7070	6.9321	2.5402	3.0860	8.6553	7.8483	7.6490	4.8704	4.7369	4.3988
H18	2.7679	2.1493	4.1888	1.0947	5.2011	2.1493	6.5883	2.7688	7.6949	4.1864	2.5422	3.0882	2.4981	3.0520	4.7159	4.3778	1.7534		5.0851	5.3789	2.4986	3.0524	6.9321	6.7070	3.0860	2.5402	8.6553	7.6490	7.8483	4.8704	4.3988	4.7369
H19	2.7685	4.1894	2.1496	5.2018	1.0948	6.5884	2.1490	7.7064	2.7557	9.0598	2.5429	3.0888	4.3786	4.7166	3.0524	2.4986	5.3789	5.0851		1.7532	6.7109	6.9362	3.0492	2.4954	7.8240	7.6252	3.7591	2.5639	3.1084	9.8712	9.1771	9.3438
H20	2.7685	4.1894	2.1496	5.2018	1.0948	6.5884	2.1490	7.7064	2.7557	9.0598	3.0888	2.5429	4.7166	4.3786	2.4986	3.0524	5.0851	5.3789	1.7532		6.9362	6.7109	2.4954	3.0492	7.6252	7.8240	3.7591	3.1084	2.5639	9.8712	9.3438	9.1771
H21	4.1894	2.7685	5.2018	2.1496	6.5884	1.0948	7.7064	2.1490	9.0598	2.7557	4.3786	4.7166	2.5429	3.0888	5.3789	5.0851	3.0524	2.4986	6.7109	6.9362		1.7532	7.8240	7.6252	3.0492	2.4954	9.8712	9.1771	9.3438	3.7591	2.5639	3.1084
H22	4.1894	2.7685	5.2018	2.1496	6.5884	1.0948	7.7064	2.1490	9.0598	2.7557	4.7166	4.3786	3.0888	2.5429	5.0851	5.3789	2.4986	3.0524	6.9362	6.7109	1.7532		7.6252	7.8240	2.4954	3.0492	9.8712	9.3438	9.1771	3.7591	3.1084	2.5639
H23	4.1860	5.1985	2.7651	6.5852	2.1462	7.7027	1.0932	9.0633	2.1547	10.2158	4.7132	4.3753	5.3760	5.0823	2.5402	3.0860	6.7070	6.9321	3.0492	2.4954	7.8240	7.6252		1.7514	9.1491	9.3152	2.5022	3.0648	2.5116	11.1643	10.3395	10.1892
H24	4.1860	5.1985	2.7651	6.5852	2.1462	7.7027	1.0932	9.0633	2.1547	10.2158	4.3753	4.7132	5.0823	5.3760	3.0860	2.5402	6.9321	6.7070	2.4954	3.0492	7.6252	7.8240	1.7514		9.3152	9.1491	2.5022	2.5116	3.0648	11.1643	10.1892	10.3395
H25	5.1985	4.1860	6.5852	2.7651	7.7027	2.1462	9.0633	1.0932	10.2158	2.1547	5.3760	5.0823	4.7132	4.3753	6.7070	6.9321	2.5402	3.0860	7.8240	7.6252	3.0492	2.4954	9.1491	9.3152		1.7514	11.1643	10.3395	10.1892	2.5022	3.0648	2.5116
H26	5.1985	4.1860	6.5852	2.7651	7.7027	2.1462	9.0633	1.0932	10.2158	2.1547	5.0823	5.3760	4.3753	4.7132	6.9321	6.7070	3.0860	2.5402	7.6252	7.8240	2.4954	3.0492	9.3152	9.1491	1.7514		11.1643	10.1892	10.3395	2.5022	2.5116	3.0648
H27	6.0068	7.2522	4.7120	8.5403	3.4861	9.7936	2.1764	11.0784	1.0897	12.3266	6.1695	6.1695	7.3560	7.3560	4.8704	4.8704	8.6553	8.6553	3.7591	3.7591	9.8712	9.8712	2.5022	2.5022	11.1643	11.1643		1.7631	1.7631	13.2299	12.4190	12.4190
H28	5.2238	6.6104	4.2107	7.7278	2.7902	9.0880	2.1652	10.2513	1.0907	11.5868	5.1069	5.4008	6.7316	6.9572	4.7369	4.3988	7.8483	7.6490	2.5639	3.1084	9.1771	9.3438	3.0648	2.5116	10.3395	10.1892	1.7631		1.7614	12.4190	11.6854	11.8174
H29	5.2238	6.6104	4.2107	7.7278	2.7902	9.0880	2.1652	10.2513	1.0907	11.5868	5.4008	5.1069	6.9572	6.7316	4.3988	4.7369	7.6490	7.8483	3.1084	2.5639	9.3438	9.1771	2.5116	3.0648	10.1892	10.3395	1.7631	1.7614		12.4190	11.8174	11.6854
H30	7.2522	6.0068	8.5403	4.7120	9.7936	3.4861	11.0784	2.1764	12.3266	1.0897	7.3560	7.3560	6.1695	6.1695	8.6553	8.6553	4.8704	4.8704	9.8712	9.8712	3.7591	3.7591	11.1643	11.1643	2.5022	2.5022	13.2299	12.4190	12.4190		1.7631	1.7631
H31	6.6104	5.2238	7.7278	4.2107	9.0880	2.7902	10.2513	2.1652	11.5868	1.0907	6.7316	6.9572	5.1069	5.4008	7.8483	7.6490	4.7369	4.3988	9.1771	9.3438	2.5639	3.1084	10.3395	10.1892	3.0648	2.5116	12.4190	11.6854	11.8174	1.7631		1.7614
H32	6.6104	5.2238	7.7278	4.2107	9.0880	2.7902	10.2513	2.1652	11.5868	1.0907	6.9572	6.7316	5.4008	5.1069	7.6490	7.8483	4.3988	4.7369	9.3438	9.1771	3.1084	2.5639	10.1892	10.3395	2.5116	3.0648	12.4190	11.8174	11.6854	1.7631	1.7614

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.116		C1	C2	H13	109.269
C1	C2	H14	109.269		C1	C3	C5	113.125
C1	C3	H15	109.259		C1	C3	H16	109.259
C2	C1	C3	113.116		C2	C1	H11	109.269
C2	C1	H12	109.269		C2	C4	C6	113.125
C2	C4	H17	109.259		C2	C4	H18	109.259
C3	C1	H11	109.271		C3	C1	H12	109.271
C3	C5	C7	113.160		C3	C5	H19	109.295
C3	C5	H20	109.295		C4	C2	H13	109.271
C4	C2	H14	109.271		C4	C6	C8	113.160
C4	C6	H21	109.295		C4	C6	H22	109.295
C5	C3	H15	109.275		C5	C3	H16	109.275
C5	C7	C9	112.486		C5	C7	H23	109.107
C5	C7	H24	109.107		C6	C4	H17	109.275
C6	C4	H18	109.275		C6	C8	C10	112.486
C6	C8	H25	109.107		C6	C8	H26	109.107
C7	C5	H19	109.235		C7	C5	H20	109.235
C7	C9	H27	111.688		C7	C9	H28	110.733
C7	C9	H29	110.733		C8	C6	H21	109.235
C8	C6	H22	109.235		C8	C10	H30	111.688
C8	C10	H31	110.733		C8	C10	H32	110.733
C9	C7	H23	109.750		C9	C7	H24	109.750
C10	C8	H25	109.750		C10	C8	H26	109.750
H11	C1	H12	106.427		H13	C2	H14	106.427
H15	C3	H16	106.428		H17	C4	H18	106.428
H19	C5	H20	106.395		H21	C6	H22	106.395
H23	C7	H24	106.457		H25	C8	H26	106.457
H27	C9	H28	107.920		H27	C9	H29	107.920
H28	C9	H29	107.694		H30	C10	H31	107.920
H30	C10	H32	107.920		H31	C10	H32	107.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability