All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-393.567901
Energy at 298.15K
HF Energy	-391.642020
Nuclear repulsion energy	522.229727

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/cc-pVTZ

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

A	B	C
0.28762	0.00861	0.00849

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	-0.000	-0.758	0.000
C3	-1.393	1.358	0.000
C4	1.393	-1.358	0.000
C5	-1.393	2.874	0.000
C6	1.393	-2.874	0.000
C7	-2.785	3.475	0.000
C8	2.785	-3.475	0.000
C9	-2.766	4.992	0.000
C10	2.766	-4.992	0.000
H11	0.546	1.117	0.873
H12	0.546	1.117	-0.873
H13	-0.546	-1.117	0.873
H14	-0.546	-1.117	-0.873
H15	-1.938	0.999	-0.873
H16	-1.938	0.999	0.873
H17	1.938	-0.999	-0.873
H18	1.938	-0.999	0.873
H19	-0.847	3.233	0.872
H20	-0.847	3.233	-0.872
H21	0.847	-3.233	0.872
H22	0.847	-3.233	-0.872
H23	-3.328	3.114	-0.872
H24	-3.328	3.114	0.872
H25	3.328	-3.114	-0.872
H26	3.328	-3.114	0.872
H27	-3.769	5.406	0.000
H28	-2.248	5.369	0.877
H29	-2.248	5.369	-0.877
H30	3.769	-5.406	0.000
H31	2.248	-5.369	0.877
H32	2.248	-5.369	-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		1.5163	1.5164	2.5331	2.5331	3.8899	3.8906	5.0669	5.0571	6.3805	1.0898	1.0898	2.1391	2.1391	2.1390	2.1390	2.7573	2.7573	2.7579	2.7579	4.1728	4.1728	4.1698	4.1698	5.1797	5.1797	5.9842	5.2045	5.2045	7.2252	6.5856	6.5856
C2	1.5163		2.5331	1.5164	3.8899	2.5331	5.0669	3.8906	6.3805	5.0571	2.1391	2.1391	1.0898	1.0898	2.7573	2.7573	2.1390	2.1390	4.1728	4.1728	2.7579	2.7579	5.1797	5.1797	4.1698	4.1698	7.2252	6.5856	6.5856	5.9842	5.2045	5.2045
C3	1.5164	2.5331		3.8901	1.5162	5.0661	2.5338	6.3880	3.8847	7.5902	2.1392	2.1392	2.7575	2.7575	1.0898	1.0898	4.1722	4.1722	2.1393	2.1393	5.1825	5.1825	2.7550	2.7550	6.5607	6.5607	4.6943	4.1945	4.1945	8.5085	7.6993	7.6993
C4	2.5331	1.5164	3.8901		5.0661	1.5162	6.3880	2.5338	7.5902	3.8847	2.7575	2.7575	2.1392	2.1392	4.1722	4.1722	1.0898	1.0898	5.1825	5.1825	2.1393	2.1393	6.5607	6.5607	2.7550	2.7550	8.5085	7.6993	7.6993	4.6943	4.1945	4.1945
C5	2.5331	3.8899	1.5162	5.0661		6.3872	1.5164	7.5999	2.5241	8.8973	2.7577	2.7577	4.1722	4.1722	2.1391	2.1391	5.1818	5.1818	1.0899	1.0899	6.5634	6.5634	2.1361	2.1361	7.6748	7.6748	3.4727	2.7800	2.7800	9.7572	9.0541	9.0541
C6	3.8899	2.5331	5.0661	1.5162	6.3872		7.5999	1.5164	8.8973	2.5241	4.1722	4.1722	2.7577	2.7577	5.1818	5.1818	2.1391	2.1391	6.5634	6.5634	1.0899	1.0899	7.6748	7.6748	2.1361	2.1361	9.7572	9.0541	9.0541	3.4727	2.7800	2.7800
C7	3.8906	5.0669	2.5338	6.3880	1.5164	7.5999		8.9062	1.5170	10.1239	4.1728	4.1728	5.1828	5.1828	2.7586	2.7586	6.5634	6.5634	2.1388	2.1388	7.6782	7.6782	1.0884	1.0884	9.0301	9.0301	2.1676	2.1558	2.1558	11.0375	10.2137	10.2137
C8	5.0669	3.8906	6.3880	2.5338	7.5999	1.5164	8.9062		10.1239	1.5170	5.1828	5.1828	4.1728	4.1728	6.5634	6.5634	2.7586	2.7586	7.6782	7.6782	2.1388	2.1388	9.0301	9.0301	1.0884	1.0884	11.0375	10.2137	10.2137	2.1676	2.1558	2.1558
C9	5.0571	6.3805	3.8847	7.5902	2.5241	8.8973	1.5170	10.1239		11.4136	5.1712	5.1712	6.5581	6.5581	4.1703	4.1703	7.6663	7.6663	2.7449	2.7449	9.0260	9.0260	2.1448	2.1448	10.1785	10.1785	1.0854	1.0865	1.0865	12.2810	11.5439	11.5439
C10	6.3805	5.0571	7.5902	3.8847	8.8973	2.5241	10.1239	1.5170	11.4136		6.5581	6.5581	5.1712	5.1712	7.6663	7.6663	4.1703	4.1703	9.0260	9.0260	2.7449	2.7449	10.1785	10.1785	2.1448	2.1448	12.2810	11.5439	11.5439	1.0854	1.0865	1.0865
H11	1.0898	2.1391	2.1392	2.7575	2.7577	4.1722	4.1728	5.1828	5.1712	6.5581		1.7450	2.4865	3.0377	3.0377	2.4864	3.0757	2.5328	2.5336	3.0763	4.3610	4.6972	4.6942	4.3581	5.3561	5.0642	6.1461	5.0879	5.3803	7.3283	6.7062	6.9307
H12	1.0898	2.1391	2.1392	2.7575	2.7577	4.1722	4.1728	5.1828	5.1712	6.5581	1.7450		3.0377	2.4865	2.4864	3.0377	2.5328	3.0757	3.0763	2.5336	4.6972	4.3610	4.3581	4.6942	5.0642	5.3561	6.1461	5.3803	5.0879	7.3283	6.9307	6.7062
H13	2.1391	1.0898	2.7575	2.1392	4.1722	2.7577	5.1828	4.1728	6.5581	5.1712	2.4865	3.0377		1.7450	3.0757	2.5328	3.0377	2.4864	4.3610	4.6972	2.5336	3.0763	5.3561	5.0642	4.6942	4.3581	7.3283	6.7062	6.9307	6.1461	5.0879	5.3803
H14	2.1391	1.0898	2.7575	2.1392	4.1722	2.7577	5.1828	4.1728	6.5581	5.1712	3.0377	2.4865	1.7450		2.5328	3.0757	2.4864	3.0377	4.6972	4.3610	3.0763	2.5336	5.0642	5.3561	4.3581	4.6942	7.3283	6.9307	6.7062	6.1461	5.3803	5.0879
H15	2.1390	2.7573	1.0898	4.1722	2.1391	5.1818	2.7586	6.5634	4.1703	7.6663	3.0377	2.4864	3.0757	2.5328		1.7451	4.3603	4.6965	3.0380	2.4868	5.3584	5.0663	2.5314	3.0741	6.6817	6.9056	4.8518	4.7182	4.3818	8.6228	7.8189	7.6207
H16	2.1390	2.7573	1.0898	4.1722	2.1391	5.1818	2.7586	6.5634	4.1703	7.6663	2.4864	3.0377	2.5328	3.0757	1.7451		4.6965	4.3603	2.4868	3.0380	5.0663	5.3584	3.0741	2.5314	6.9056	6.6817	4.8518	4.3818	4.7182	8.6228	7.6207	7.8189
H17	2.7573	2.1390	4.1722	1.0898	5.1818	2.1391	6.5634	2.7586	7.6663	4.1703	3.0757	2.5328	3.0377	2.4864	4.3603	4.6965		1.7451	5.3584	5.0663	3.0380	2.4868	6.6817	6.9056	2.5314	3.0741	8.6228	7.8189	7.6207	4.8518	4.7182	4.3818
H18	2.7573	2.1390	4.1722	1.0898	5.1818	2.1391	6.5634	2.7586	7.6663	4.1703	2.5328	3.0757	2.4864	3.0377	4.6965	4.3603	1.7451		5.0663	5.3584	2.4868	3.0380	6.9056	6.6817	3.0741	2.5314	8.6228	7.6207	7.8189	4.8518	4.3818	4.7182
H19	2.7579	4.1728	2.1393	5.1825	1.0899	6.5634	2.1388	7.6782	2.7449	9.0260	2.5336	3.0763	4.3610	4.6972	3.0380	2.4868	5.3584	5.0663		1.7449	6.6852	6.9092	3.0349	2.4836	7.7953	7.5977	3.7443	2.5543	3.0960	9.8343	9.1428	9.3087
H20	2.7579	4.1728	2.1393	5.1825	1.0899	6.5634	2.1388	7.6782	2.7449	9.0260	3.0763	2.5336	4.6972	4.3610	2.4868	3.0380	5.0663	5.3584	1.7449		6.9092	6.6852	2.4836	3.0349	7.5977	7.7953	3.7443	3.0960	2.5543	9.8343	9.3087	9.1428
H21	4.1728	2.7579	5.1825	2.1393	6.5634	1.0899	7.6782	2.1388	9.0260	2.7449	4.3610	4.6972	2.5336	3.0763	5.3584	5.0663	3.0380	2.4868	6.6852	6.9092		1.7449	7.7953	7.5977	3.0349	2.4836	9.8343	9.1428	9.3087	3.7443	2.5543	3.0960
H22	4.1728	2.7579	5.1825	2.1393	6.5634	1.0899	7.6782	2.1388	9.0260	2.7449	4.6972	4.3610	3.0763	2.5336	5.0663	5.3584	2.4868	3.0380	6.9092	6.6852	1.7449		7.5977	7.7953	2.4836	3.0349	9.8343	9.3087	9.1428	3.7443	3.0960	2.5543
H23	4.1698	5.1797	2.7550	6.5607	2.1361	7.6748	1.0884	9.0301	2.1448	10.1785	4.6942	4.3581	5.3561	5.0642	2.5314	3.0741	6.6817	6.9056	3.0349	2.4836	7.7953	7.5977		1.7434	9.1156	9.2808	2.4913	3.0513	2.5005	11.1232	10.3015	10.1520
H24	4.1698	5.1797	2.7550	6.5607	2.1361	7.6748	1.0884	9.0301	2.1448	10.1785	4.3581	4.6942	5.0642	5.3561	3.0741	2.5314	6.9056	6.6817	2.4836	3.0349	7.5977	7.7953	1.7434		9.2808	9.1156	2.4913	2.5005	3.0513	11.1232	10.1520	10.3015
H25	5.1797	4.1698	6.5607	2.7550	7.6748	2.1361	9.0301	1.0884	10.1785	2.1448	5.3561	5.0642	4.6942	4.3581	6.6817	6.9056	2.5314	3.0741	7.7953	7.5977	3.0349	2.4836	9.1156	9.2808		1.7434	11.1232	10.3015	10.1520	2.4913	3.0513	2.5005
H26	5.1797	4.1698	6.5607	2.7550	7.6748	2.1361	9.0301	1.0884	10.1785	2.1448	5.0642	5.3561	4.3581	4.6942	6.9056	6.6817	3.0741	2.5314	7.5977	7.7953	2.4836	3.0349	9.2808	9.1156	1.7434		11.1232	10.1520	10.3015	2.4913	2.5005	3.0513
H27	5.9842	7.2252	4.6943	8.5085	3.4727	9.7572	2.1676	11.0375	1.0854	12.2810	6.1461	6.1461	7.3283	7.3283	4.8518	4.8518	8.6228	8.6228	3.7443	3.7443	9.8343	9.8343	2.4913	2.4913	11.1232	11.1232		1.7564	1.7564	13.1806	12.3728	12.3728
H28	5.2045	6.5856	4.1945	7.6993	2.7800	9.0541	2.1558	10.2137	1.0865	11.5439	5.0879	5.3803	6.7062	6.9307	4.7182	4.3818	7.8189	7.6207	2.5543	3.0960	9.1428	9.3087	3.0513	2.5005	10.3015	10.1520	1.7564		1.7541	12.3728	11.6421	11.7735
H29	5.2045	6.5856	4.1945	7.6993	2.7800	9.0541	2.1558	10.2137	1.0865	11.5439	5.3803	5.0879	6.9307	6.7062	4.3818	4.7182	7.6207	7.8189	3.0960	2.5543	9.3087	9.1428	2.5005	3.0513	10.1520	10.3015	1.7564	1.7541		12.3728	11.7735	11.6421
H30	7.2252	5.9842	8.5085	4.6943	9.7572	3.4727	11.0375	2.1676	12.2810	1.0854	7.3283	7.3283	6.1461	6.1461	8.6228	8.6228	4.8518	4.8518	9.8343	9.8343	3.7443	3.7443	11.1232	11.1232	2.4913	2.4913	13.1806	12.3728	12.3728		1.7564	1.7564
H31	6.5856	5.2045	7.6993	4.1945	9.0541	2.7800	10.2137	2.1558	11.5439	1.0865	6.7062	6.9307	5.0879	5.3803	7.8189	7.6207	4.7182	4.3818	9.1428	9.3087	2.5543	3.0960	10.3015	10.1520	3.0513	2.5005	12.3728	11.6421	11.7735	1.7564		1.7541
H32	6.5856	5.2045	7.6993	4.1945	9.0541	2.7800	10.2137	2.1558	11.5439	1.0865	6.9307	6.7062	5.3803	5.0879	7.6207	7.8189	4.3818	4.7182	9.3087	9.1428	3.0960	2.5543	10.1520	10.3015	2.5005	3.0513	12.3728	11.7735	11.6421	1.7564	1.7541

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.284		C1	C2	H13	109.236
C1	C2	H14	109.236		C1	C3	C5	113.293
C1	C3	H15	109.224		C1	C3	H16	109.224
C2	C1	C3	113.284		C2	C1	H11	109.236
C2	C1	H12	109.236		C2	C4	C6	113.293
C2	C4	H17	109.224		C2	C4	H18	109.224
C3	C1	H11	109.239		C3	C1	H12	109.239
C3	C5	C7	113.340		C3	C5	H19	109.260
C3	C5	H20	109.260		C4	C2	H13	109.239
C4	C2	H14	109.239		C4	C6	C8	113.340
C4	C6	H21	109.260		C4	C6	H22	109.260
C5	C3	H15	109.244		C5	C3	H16	109.244
C5	C7	C9	112.630		C5	C7	H23	109.075
C5	C7	H24	109.075		C6	C4	H17	109.244
C6	C4	H18	109.244		C6	C8	C10	112.630
C6	C8	H25	109.075		C6	C8	H26	109.075
C7	C5	H19	109.196		C7	C5	H20	109.196
C7	C9	H27	111.733		C7	C9	H28	110.711
C7	C9	H29	110.711		C8	C6	H21	109.196
C8	C6	H22	109.196		C8	C10	H30	111.733
C8	C10	H31	110.711		C8	C10	H32	110.711
C9	C7	H23	109.718		C9	C7	H24	109.718
C10	C8	H25	109.718		C10	C8	H26	109.718
H11	C1	H12	106.374		H13	C2	H14	106.374
H15	C3	H16	106.379		H17	C4	H18	106.379
H19	C5	H20	106.352		H21	C6	H22	106.352
H23	C7	H24	106.430		H25	C8	H26	106.430
H27	C9	H28	107.942		H27	C9	H29	107.942
H28	C9	H29	107.649		H30	C10	H31	107.942
H30	C10	H32	107.942		H31	C10	H32	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability