All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-393.297497
Energy at 298.15K
HF Energy	-391.557032
Nuclear repulsion energy	521.075737

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)

A	B	C
0.28483	0.00859	0.00847

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.760	0.000
C2	0.000	-0.760	0.000
C3	-1.401	1.354	0.000
C4	1.401	-1.354	0.000
C5	-1.401	2.874	0.000
C6	1.401	-2.874	0.000
C7	-2.800	3.469	0.000
C8	2.800	-3.469	0.000
C9	-2.783	4.990	0.000
C10	2.783	-4.990	0.000
H11	0.546	1.122	0.876
H12	0.546	1.122	-0.876
H13	-0.546	-1.122	0.876
H14	-0.546	-1.122	-0.876
H15	-1.947	0.992	-0.876
H16	-1.947	0.992	0.876
H17	1.947	-0.992	-0.876
H18	1.947	-0.992	0.876
H19	-0.854	3.236	0.875
H20	-0.854	3.236	-0.875
H21	0.854	-3.236	0.875
H22	0.854	-3.236	-0.875
H23	-3.344	3.106	-0.875
H24	-3.344	3.106	0.875
H25	3.344	-3.106	-0.875
H26	3.344	-3.106	0.875
H27	-3.791	5.404	0.000
H28	-2.266	5.372	0.880
H29	-2.266	5.372	-0.880
H30	3.791	-5.404	0.000
H31	2.266	-5.372	0.880
H32	2.266	-5.372	-0.880

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		1.5207	1.5207	2.5360	2.5354	3.8950	3.8957	5.0726	5.0632	6.3888	1.0935	1.0935	2.1467	2.1467	2.1466	2.1466	2.7616	2.7616	2.7610	2.7610	4.1792	4.1792	4.1771	4.1771	5.1864	5.1864	5.9942	5.2131	5.2131	7.2367	6.5969	6.5969
C2	1.5207		2.5360	1.5207	3.8950	2.5354	5.0726	3.8957	6.3888	5.0632	2.1467	2.1467	1.0935	1.0935	2.7616	2.7616	2.1466	2.1466	4.1792	4.1792	2.7610	2.7610	5.1864	5.1864	4.1771	4.1771	7.2367	6.5969	6.5969	5.9942	5.2131	5.2131
C3	1.5207	2.5360		3.8955	1.5205	5.0714	2.5366	6.3956	3.8906	7.5992	2.1466	2.1466	2.7617	2.7617	1.0935	1.0935	4.1797	4.1797	2.1467	2.1467	5.1876	5.1876	2.7592	2.7592	6.5700	6.5700	4.7030	4.2040	4.2040	8.5213	7.7106	7.7106
C4	2.5360	1.5207	3.8955		5.0714	1.5205	6.3956	2.5366	7.5992	3.8906	2.7617	2.7617	2.1466	2.1466	4.1797	4.1797	1.0935	1.0935	5.1876	5.1876	2.1467	2.1467	6.5700	6.5700	2.7592	2.7592	8.5213	7.7106	7.7106	4.7030	4.2040	4.2040
C5	2.5354	3.8950	1.5205	5.0714		6.3942	1.5208	7.6080	2.5278	8.9079	2.7610	2.7610	4.1794	4.1794	2.1467	2.1467	5.1878	5.1878	1.0936	1.0936	6.5711	6.5711	2.1440	2.1440	7.6835	7.6835	3.4804	2.7864	2.7864	9.7711	9.0675	9.0675
C6	3.8950	2.5354	5.0714	1.5205	6.3942		7.6080	1.5208	8.9079	2.5278	4.1794	4.1794	2.7610	2.7610	5.1878	5.1878	2.1467	2.1467	6.5711	6.5711	1.0936	1.0936	7.6835	7.6835	2.1440	2.1440	9.7711	9.0675	9.0675	3.4804	2.7864	2.7864
C7	3.8957	5.0726	2.5366	6.3956	1.5208	7.6080		8.9164	1.5212	10.1358	4.1795	4.1795	5.1894	5.1894	2.7628	2.7628	6.5723	6.5723	2.1467	2.1467	7.6860	7.6860	1.0923	1.0923	9.0415	9.0415	2.1736	2.1637	2.1637	11.0531	10.2279	10.2279
C8	5.0726	3.8957	6.3956	2.5366	7.6080	1.5208	8.9164		10.1358	1.5212	5.1894	5.1894	4.1795	4.1795	6.5723	6.5723	2.7628	2.7628	7.6860	7.6860	2.1467	2.1467	9.0415	9.0415	1.0923	1.0923	11.0531	10.2279	10.2279	2.1736	2.1637	2.1637
C9	5.0632	6.3888	3.8906	7.5992	2.5278	8.9079	1.5212	10.1358		11.4278	5.1778	5.1778	6.5678	6.5678	4.1780	4.1780	7.6759	7.6759	2.7506	2.7506	9.0368	9.0368	2.1520	2.1520	10.1910	10.1910	1.0893	1.0898	1.0898	12.2985	11.5607	11.5607
C10	6.3888	5.0632	7.5992	3.8906	8.9079	2.5278	10.1358	1.5212	11.4278		6.5678	6.5678	5.1778	5.1778	7.6759	7.6759	4.1780	4.1780	9.0368	9.0368	2.7506	2.7506	10.1910	10.1910	2.1520	2.1520	12.2985	11.5607	11.5607	1.0893	1.0898	1.0898
H11	1.0935	2.1467	2.1466	2.7617	2.7610	4.1794	4.1795	5.1894	5.1778	6.5678		1.7513	2.4956	3.0488	3.0487	2.4955	3.0819	2.5359	2.5350	3.0809	4.3690	4.7068	4.7042	4.3665	5.3639	5.0704	6.1566	5.0959	5.3897	7.3408	6.7185	6.9440
H12	1.0935	2.1467	2.1466	2.7617	2.7610	4.1794	4.1795	5.1894	5.1778	6.5678	1.7513		3.0488	2.4956	2.4955	3.0487	2.5359	3.0819	3.0809	2.5350	4.7068	4.3690	4.3665	4.7042	5.0704	5.3639	6.1566	5.3897	5.0959	7.3408	6.9440	6.7185
H13	2.1467	1.0935	2.7617	2.1466	4.1794	2.7610	5.1894	4.1795	6.5678	5.1778	2.4956	3.0488		1.7513	3.0819	2.5359	3.0487	2.4955	4.3690	4.7068	2.5350	3.0809	5.3639	5.0704	4.7042	4.3665	7.3408	6.7185	6.9440	6.1566	5.0959	5.3897
H14	2.1467	1.0935	2.7617	2.1466	4.1794	2.7610	5.1894	4.1795	6.5678	5.1778	3.0488	2.4956	1.7513		2.5359	3.0819	2.4955	3.0487	4.7068	4.3690	3.0809	2.5350	5.0704	5.3639	4.3665	4.7042	7.3408	6.9440	6.7185	6.1566	5.3897	5.0959
H15	2.1466	2.7616	1.0935	4.1797	2.1467	5.1878	2.7628	6.5723	4.1780	7.6759	3.0487	2.4955	3.0819	2.5359		1.7513	4.3691	4.7070	3.0490	2.4961	5.3647	5.0709	2.5344	3.0800	6.6919	6.9170	4.8616	4.7301	4.3923	8.6363	7.8310	7.6318
H16	2.1466	2.7616	1.0935	4.1797	2.1467	5.1878	2.7628	6.5723	4.1780	7.6759	2.4955	3.0487	2.5359	3.0819	1.7513		4.7070	4.3691	2.4961	3.0490	5.0709	5.3647	3.0800	2.5344	6.9170	6.6919	4.8616	4.3923	4.7301	8.6363	7.6318	7.8310
H17	2.7616	2.1466	4.1797	1.0935	5.1878	2.1467	6.5723	2.7628	7.6759	4.1780	3.0819	2.5359	3.0487	2.4955	4.3691	4.7070		1.7513	5.3647	5.0709	3.0490	2.4961	6.6919	6.9170	2.5344	3.0800	8.6363	7.8310	7.6318	4.8616	4.7301	4.3923
H18	2.7616	2.1466	4.1797	1.0935	5.1878	2.1467	6.5723	2.7628	7.6759	4.1780	2.5359	3.0819	2.4955	3.0487	4.7070	4.3691	1.7513		5.0709	5.3647	2.4961	3.0490	6.9170	6.6919	3.0800	2.5344	8.6363	7.6318	7.8310	4.8616	4.3923	4.7301
H19	2.7610	4.1792	2.1467	5.1876	1.0936	6.5711	2.1467	7.6860	2.7506	9.0368	2.5350	3.0809	4.3690	4.7068	3.0490	2.4961	5.3647	5.0709		1.7505	6.6933	6.9185	3.0465	2.4939	7.8041	7.6053	3.7539	2.5609	3.1045	9.8480	9.1561	9.3228
H20	2.7610	4.1792	2.1467	5.1876	1.0936	6.5711	2.1467	7.6860	2.7506	9.0368	3.0809	2.5350	4.7068	4.3690	2.4961	3.0490	5.0709	5.3647	1.7505		6.9185	6.6933	2.4939	3.0465	7.6053	7.8041	3.7539	3.1045	2.5609	9.8480	9.3228	9.1561
H21	4.1792	2.7610	5.1876	2.1467	6.5711	1.0936	7.6860	2.1467	9.0368	2.7506	4.3690	4.7068	2.5350	3.0809	5.3647	5.0709	3.0490	2.4961	6.6933	6.9185		1.7505	7.8041	7.6053	3.0465	2.4939	9.8480	9.1561	9.3228	3.7539	2.5609	3.1045
H22	4.1792	2.7610	5.1876	2.1467	6.5711	1.0936	7.6860	2.1467	9.0368	2.7506	4.7068	4.3690	3.0809	2.5350	5.0709	5.3647	2.4961	3.0490	6.9185	6.6933	1.7505		7.6053	7.8041	2.4939	3.0465	9.8480	9.3228	9.1561	3.7539	3.1045	2.5609
H23	4.1771	5.1864	2.7592	6.5700	2.1440	7.6835	1.0923	9.0415	2.1520	10.1910	4.7042	4.3665	5.3639	5.0704	2.5344	3.0800	6.6919	6.9170	3.0465	2.4939	7.8041	7.6053		1.7491	9.1280	9.2941	2.4991	3.0624	2.5101	11.1395	10.3165	10.1662
H24	4.1771	5.1864	2.7592	6.5700	2.1440	7.6835	1.0923	9.0415	2.1520	10.1910	4.3665	4.7042	5.0704	5.3639	3.0800	2.5344	6.9170	6.6919	2.4939	3.0465	7.6053	7.8041	1.7491		9.2941	9.1280	2.4991	2.5101	3.0624	11.1395	10.1662	10.3165
H25	5.1864	4.1771	6.5700	2.7592	7.6835	2.1440	9.0415	1.0923	10.1910	2.1520	5.3639	5.0704	4.7042	4.3665	6.6919	6.9170	2.5344	3.0800	7.8041	7.6053	3.0465	2.4939	9.1280	9.2941		1.7491	11.1395	10.3165	10.1662	2.4991	3.0624	2.5101
H26	5.1864	4.1771	6.5700	2.7592	7.6835	2.1440	9.0415	1.0923	10.1910	2.1520	5.0704	5.3639	4.3665	4.7042	6.9170	6.6919	3.0800	2.5344	7.6053	7.8041	2.4939	3.0465	9.2941	9.1280	1.7491		11.1395	10.1662	10.3165	2.4991	2.5101	3.0624
H27	5.9942	7.2367	4.7030	8.5213	3.4804	9.7711	2.1736	11.0531	1.0893	12.2985	6.1566	6.1566	7.3408	7.3408	4.8616	4.8616	8.6363	8.6363	3.7539	3.7539	9.8480	9.8480	2.4991	2.4991	11.1395	11.1395		1.7609	1.7609	13.2018	12.3928	12.3928
H28	5.2131	6.5969	4.2040	7.7106	2.7864	9.0675	2.1637	10.2279	1.0898	11.5607	5.0959	5.3897	6.7185	6.9440	4.7301	4.3923	7.8310	7.6318	2.5609	3.1045	9.1561	9.3228	3.0624	2.5101	10.3165	10.1662	1.7609		1.7595	12.3928	11.6612	11.7932
H29	5.2131	6.5969	4.2040	7.7106	2.7864	9.0675	2.1637	10.2279	1.0898	11.5607	5.3897	5.0959	6.9440	6.7185	4.3923	4.7301	7.6318	7.8310	3.1045	2.5609	9.3228	9.1561	2.5101	3.0624	10.1662	10.3165	1.7609	1.7595		12.3928	11.7932	11.6612
H30	7.2367	5.9942	8.5213	4.7030	9.7711	3.4804	11.0531	2.1736	12.2985	1.0893	7.3408	7.3408	6.1566	6.1566	8.6363	8.6363	4.8616	4.8616	9.8480	9.8480	3.7539	3.7539	11.1395	11.1395	2.4991	2.4991	13.2018	12.3928	12.3928		1.7609	1.7609
H31	6.5969	5.2131	7.7106	4.2040	9.0675	2.7864	10.2279	2.1637	11.5607	1.0898	6.7185	6.9440	5.0959	5.3897	7.8310	7.6318	4.7301	4.3923	9.1561	9.3228	2.5609	3.1045	10.3165	10.1662	3.0624	2.5101	12.3928	11.6612	11.7932	1.7609		1.7595
H32	6.5969	5.2131	7.7106	4.2040	9.0675	2.7864	10.2279	2.1637	11.5607	1.0898	6.9440	6.7185	5.3897	5.0959	7.6318	7.8310	4.3923	4.7301	9.3228	9.1561	3.1045	2.5609	10.1662	10.3165	2.5101	3.0624	12.3928	11.7932	11.6612	1.7609	1.7595

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.982		C1	C2	H13	109.312
C1	C2	H14	109.312		C1	C3	C5	112.957
C1	C3	H15	109.306		C1	C3	H16	109.306
C2	C1	C3	112.982		C2	C1	H11	109.312
C2	C1	H12	109.312		C2	C4	C6	112.957
C2	C4	H17	109.306		C2	C4	H18	109.306
C3	C1	H11	109.307		C3	C1	H12	109.307
C3	C5	C7	113.035		C3	C5	H19	109.325
C3	C5	H20	109.325		C4	C2	H13	109.307
C4	C2	H14	109.307		C4	C6	C8	113.035
C4	C6	H21	109.325		C4	C6	H22	109.325
C5	C3	H15	109.327		C5	C3	H16	109.327
C5	C7	C9	112.398		C5	C7	H23	109.168
C5	C7	H24	109.168		C6	C4	H17	109.327
C6	C4	H18	109.327		C6	C8	C10	112.398
C6	C8	H25	109.168		C6	C8	H26	109.168
C7	C5	H19	109.305		C7	C5	H20	109.305
C7	C9	H27	111.677		C7	C9	H28	110.848
C7	C9	H29	110.848		C8	C6	H21	109.305
C8	C6	H22	109.305		C8	C10	H30	111.677
C8	C10	H31	110.848		C8	C10	H32	110.848
C9	C7	H23	109.767		C9	C7	H24	109.767
C10	C8	H25	109.767		C10	C8	H26	109.767
H11	C1	H12	106.408		H13	C2	H14	106.408
H15	C3	H16	106.408		H17	C4	H18	106.408
H19	C5	H20	106.324		H21	C6	H22	106.324
H23	C7	H24	106.390		H25	C8	H26	106.390
H27	C9	H28	107.821		H27	C9	H29	107.821
H28	C9	H29	107.661		H30	C10	H31	107.821
H30	C10	H32	107.821		H31	C10	H32	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability