All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-393.325768
Energy at 298.15K
HF Energy	-391.557072
Nuclear repulsion energy	518.231272

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 CCD/6-31G(2df,p)

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

A	B	C
0.28312	0.00848	0.00836

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.765	0.000
C2	0.000	-0.765	0.000
C3	-1.407	1.364	0.000
C4	1.407	-1.364	0.000
C5	-1.407	2.893	0.000
C6	1.407	-2.893	0.000
C7	-2.814	3.494	0.000
C8	2.814	-3.494	0.000
C9	-2.801	5.024	0.000
C10	2.801	-5.024	0.000
H11	0.549	1.127	0.877
H12	0.549	1.127	-0.877
H13	-0.549	-1.127	0.877
H14	-0.549	-1.127	-0.877
H15	-1.956	1.001	-0.877
H16	-1.956	1.001	0.877
H17	1.956	-1.001	-0.877
H18	1.956	-1.001	0.877
H19	-0.858	3.257	0.877
H20	-0.858	3.257	-0.877
H21	0.858	-3.257	0.877
H22	0.858	-3.257	-0.877
H23	-3.361	3.131	-0.876
H24	-3.361	3.131	0.876
H25	3.361	-3.131	-0.876
H26	3.361	-3.131	0.876
H27	-3.814	5.432	0.000
H28	-2.284	5.410	0.882
H29	-2.284	5.410	-0.882
H30	3.814	-5.432	0.000
H31	2.284	-5.410	0.882
H32	2.284	-5.410	-0.882

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		1.5293	1.5294	2.5519	2.5518	3.9194	3.9201	5.1045	5.0975	6.4305	1.0962	1.0962	2.1564	2.1564	2.1565	2.1565	2.7774	2.7774	2.7778	2.7778	4.2046	4.2046	4.2031	4.2031	5.2196	5.2196	6.0276	5.2511	5.2511	7.2766	6.6425	6.6425
C2	1.5293		2.5519	1.5294	3.9194	2.5518	5.1045	3.9201	6.4305	5.0975	2.1564	2.1564	1.0962	1.0962	2.7774	2.7774	2.1565	2.1565	4.2046	4.2046	2.7778	2.7778	5.2196	5.2196	4.2031	4.2031	7.2766	6.6425	6.6425	6.0276	5.2511	5.2511
C3	1.5294	2.5519		3.9196	1.5293	5.1036	2.5526	6.4358	3.9160	7.6493	2.1565	2.1565	2.7773	2.7773	1.0963	1.0963	4.2042	4.2042	2.1570	2.1570	5.2206	5.2206	2.7765	2.7765	6.6116	6.6116	4.7268	4.2328	4.2328	8.5703	7.7648	7.7648
C4	2.5519	1.5294	3.9196		5.1036	1.5293	6.4358	2.5526	7.6493	3.9160	2.7773	2.7773	2.1565	2.1565	4.2042	4.2042	1.0963	1.0963	5.2206	5.2206	2.1570	2.1570	6.6116	6.6116	2.7765	2.7765	8.5703	7.7648	7.7648	4.7268	4.2328	4.2328
C5	2.5518	3.9194	1.5293	5.1036		6.4349	1.5296	7.6563	2.5457	8.9660	2.7772	2.7772	4.2040	4.2040	2.1565	2.1565	5.2200	5.2200	1.0964	1.0964	6.6127	6.6127	2.1548	2.1548	7.7331	7.7331	3.4983	2.8072	2.8072	9.8274	9.1297	9.1297
C6	3.9194	2.5518	5.1036	1.5293	6.4349		7.6563	1.5296	8.9660	2.5457	4.2040	4.2040	2.7772	2.7772	5.2200	5.2200	2.1565	2.1565	6.6127	6.6127	1.0964	1.0964	7.7331	7.7331	2.1548	2.1548	9.8274	9.1297	9.1297	3.4983	2.8072	2.8072
C7	3.9201	5.1045	2.5526	6.4358	1.5296	7.6563		8.9726	1.5295	10.2020	4.2045	4.2045	5.2210	5.2210	2.7784	2.7784	6.6128	6.6128	2.1562	2.1562	7.7350	7.7350	1.0952	1.0952	9.0992	9.0992	2.1809	2.1747	2.1747	11.1180	10.2982	10.2982
C8	5.1045	3.9201	6.4358	2.5526	7.6563	1.5296	8.9726		10.2020	1.5295	5.2210	5.2210	4.2045	4.2045	6.6128	6.6128	2.7784	2.7784	7.7350	7.7350	2.1562	2.1562	9.0992	9.0992	1.0952	1.0952	11.1180	10.2982	10.2982	2.1809	2.1747	2.1747
C9	5.0975	6.4305	3.9160	7.6493	2.5457	8.9660	1.5295	10.2020		11.5035	5.2125	5.2125	6.6089	6.6089	4.2027	4.2027	7.7264	7.7264	2.7685	2.7685	9.0954	9.0954	2.1595	2.1595	10.2588	10.2588	1.0921	1.0931	1.0931	12.3727	11.6404	11.6404
C10	6.4305	5.0975	7.6493	3.9160	8.9660	2.5457	10.2020	1.5295	11.5035		6.6089	6.6089	5.2125	5.2125	7.7264	7.7264	4.2027	4.2027	9.0954	9.0954	2.7685	2.7685	10.2588	10.2588	2.1595	2.1595	12.3727	11.6404	11.6404	1.0921	1.0931	1.0931
H11	1.0962	2.1564	2.1565	2.7773	2.7772	4.2040	4.2045	5.2210	5.2125	6.6089		1.7534	2.5080	3.0601	3.0603	2.5081	3.0962	2.5518	2.5523	3.0966	4.3953	4.7322	4.7304	4.3936	5.3962	5.1035	6.1914	5.1347	5.4276	7.3797	6.7639	6.9889
H12	1.0962	2.1564	2.1565	2.7773	2.7772	4.2040	4.2045	5.2210	5.2125	6.6089	1.7534		3.0601	2.5080	2.5081	3.0603	2.5518	3.0962	3.0966	2.5523	4.7322	4.3953	4.3936	4.7304	5.1035	5.3962	6.1914	5.4276	5.1347	7.3797	6.9889	6.7639
H13	2.1564	1.0962	2.7773	2.1565	4.2040	2.7772	5.2210	4.2045	6.6089	5.2125	2.5080	3.0601		1.7534	3.0962	2.5518	3.0603	2.5081	4.3953	4.7322	2.5523	3.0966	5.3962	5.1035	4.7304	4.3936	7.3797	6.7639	6.9889	6.1914	5.1347	5.4276
H14	2.1564	1.0962	2.7773	2.1565	4.2040	2.7772	5.2210	4.2045	6.6089	5.2125	3.0601	2.5080	1.7534		2.5518	3.0962	2.5081	3.0603	4.7322	4.3953	3.0966	2.5523	5.1035	5.3962	4.3936	4.7304	7.3797	6.9889	6.7639	6.1914	5.4276	5.1347
H15	2.1565	2.7774	1.0963	4.2042	2.1565	5.2200	2.7784	6.6128	4.2027	7.7264	3.0603	2.5081	3.0962	2.5518		1.7536	4.3949	4.7318	3.0608	2.5087	5.3969	5.1041	2.5517	3.0959	6.7343	6.9588	4.8842	4.7581	4.4210	8.6863	7.8852	7.6865
H16	2.1565	2.7774	1.0963	4.2042	2.1565	5.2200	2.7784	6.6128	4.2027	7.7264	2.5081	3.0603	2.5518	3.0962	1.7536		4.7318	4.3949	2.5087	3.0608	5.1041	5.3969	3.0959	2.5517	6.9588	6.7343	4.8842	4.4210	4.7581	8.6863	7.6865	7.8852
H17	2.7774	2.1565	4.2042	1.0963	5.2200	2.1565	6.6128	2.7784	7.7264	4.2027	3.0962	2.5518	3.0603	2.5081	4.3949	4.7318		1.7536	5.3969	5.1041	3.0608	2.5087	6.7343	6.9588	2.5517	3.0959	8.6863	7.8852	7.6865	4.8842	4.7581	4.4210
H18	2.7774	2.1565	4.2042	1.0963	5.2200	2.1565	6.6128	2.7784	7.7264	4.2027	2.5518	3.0962	2.5081	3.0603	4.7318	4.3949	1.7536		5.1041	5.3969	2.5087	3.0608	6.9588	6.7343	3.0959	2.5517	8.6863	7.6865	7.8852	4.8842	4.4210	4.7581
H19	2.7778	4.2046	2.1570	5.2206	1.0964	6.6127	2.1562	7.7350	2.7685	9.0954	2.5523	3.0966	4.3953	4.7322	3.0608	2.5087	5.3969	5.1041		1.7535	6.7362	6.9607	3.0585	2.5062	7.8540	7.6558	3.7731	2.5824	3.1246	9.9046	9.2190	9.3853
H20	2.7778	4.2046	2.1570	5.2206	1.0964	6.6127	2.1562	7.7350	2.7685	9.0954	3.0966	2.5523	4.7322	4.3953	2.5087	3.0608	5.1041	5.3969	1.7535		6.9607	6.7362	2.5062	3.0585	7.6558	7.8540	3.7731	3.1246	2.5824	9.9046	9.3853	9.2190
H21	4.2046	2.7778	5.2206	2.1570	6.6127	1.0964	7.7350	2.1562	9.0954	2.7685	4.3953	4.7322	2.5523	3.0966	5.3969	5.1041	3.0608	2.5087	6.7362	6.9607		1.7535	7.8540	7.6558	3.0585	2.5062	9.9046	9.2190	9.3853	3.7731	2.5824	3.1246
H22	4.2046	2.7778	5.2206	2.1570	6.6127	1.0964	7.7350	2.1562	9.0954	2.7685	4.7322	4.3953	3.0966	2.5523	5.1041	5.3969	2.5087	3.0608	6.9607	6.7362	1.7535		7.6558	7.8540	2.5062	3.0585	9.9046	9.3853	9.2190	3.7731	3.1246	2.5824
H23	4.2031	5.2196	2.7765	6.6116	2.1548	7.7331	1.0952	9.0992	2.1595	10.2588	4.7304	4.3936	5.3962	5.1035	2.5517	3.0959	6.7343	6.9588	3.0585	2.5062	7.8540	7.6558		1.7526	9.1875	9.3531	2.5037	3.0735	2.5207	11.2064	10.3882	10.2383
H24	4.2031	5.2196	2.7765	6.6116	2.1548	7.7331	1.0952	9.0992	2.1595	10.2588	4.3936	4.7304	5.1035	5.3962	3.0959	2.5517	6.9588	6.7343	2.5062	3.0585	7.6558	7.8540	1.7526		9.3531	9.1875	2.5037	2.5207	3.0735	11.2064	10.2383	10.3882
H25	5.2196	4.2031	6.6116	2.7765	7.7331	2.1548	9.0992	1.0952	10.2588	2.1595	5.3962	5.1035	4.7304	4.3936	6.7343	6.9588	2.5517	3.0959	7.8540	7.6558	3.0585	2.5062	9.1875	9.3531		1.7526	11.2064	10.3882	10.2383	2.5037	3.0735	2.5207
H26	5.2196	4.2031	6.6116	2.7765	7.7331	2.1548	9.0992	1.0952	10.2588	2.1595	5.1035	5.3962	4.3936	4.7304	6.9588	6.7343	3.0959	2.5517	7.6558	7.8540	2.5062	3.0585	9.3531	9.1875	1.7526		11.2064	10.2383	10.3882	2.5037	2.5207	3.0735
H27	6.0276	7.2766	4.7268	8.5703	3.4983	9.8274	2.1809	11.1180	1.0921	12.3727	6.1914	6.1914	7.3797	7.3797	4.8842	4.8842	8.6863	8.6863	3.7731	3.7731	9.9046	9.9046	2.5037	2.5037	11.2064	11.2064		1.7660	1.7660	13.2749	12.4708	12.4708
H28	5.2511	6.6425	4.2328	7.7648	2.8072	9.1297	2.1747	10.2982	1.0931	11.6404	5.1347	5.4276	6.7639	6.9889	4.7581	4.4210	7.8852	7.6865	2.5824	3.1246	9.2190	9.3853	3.0735	2.5207	10.3882	10.2383	1.7660		1.7644	12.4708	11.7449	11.8767
H29	5.2511	6.6425	4.2328	7.7648	2.8072	9.1297	2.1747	10.2982	1.0931	11.6404	5.4276	5.1347	6.9889	6.7639	4.4210	4.7581	7.6865	7.8852	3.1246	2.5824	9.3853	9.2190	2.5207	3.0735	10.2383	10.3882	1.7660	1.7644		12.4708	11.8767	11.7449
H30	7.2766	6.0276	8.5703	4.7268	9.8274	3.4983	11.1180	2.1809	12.3727	1.0921	7.3797	7.3797	6.1914	6.1914	8.6863	8.6863	4.8842	4.8842	9.9046	9.9046	3.7731	3.7731	11.2064	11.2064	2.5037	2.5037	13.2749	12.4708	12.4708		1.7660	1.7660
H31	6.6425	5.2511	7.7648	4.2328	9.1297	2.8072	10.2982	2.1747	11.6404	1.0931	6.7639	6.9889	5.1347	5.4276	7.8852	7.6865	4.7581	4.4210	9.2190	9.3853	2.5824	3.1246	10.3882	10.2383	3.0735	2.5207	12.4708	11.7449	11.8767	1.7660		1.7644
H32	6.6425	5.2511	7.7648	4.2328	9.1297	2.8072	10.2982	2.1747	11.6404	1.0931	6.9889	6.7639	5.4276	5.1347	7.6865	7.8852	4.4210	4.7581	9.3853	9.2190	3.1246	2.5824	10.2383	10.3882	2.5207	3.0735	12.4708	11.8767	11.7449	1.7660	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.086		C1	C2	H13	109.325
C1	C2	H14	109.325		C1	C3	C5	113.078
C1	C3	H15	109.324		C1	C3	H16	109.324
C2	C1	C3	113.086		C2	C1	H11	109.325
C2	C1	H12	109.325		C2	C4	C6	113.078
C2	C4	H17	109.324		C2	C4	H18	109.324
C3	C1	H11	109.327		C3	C1	H12	109.327
C3	C5	C7	113.126		C3	C5	H19	109.360
C3	C5	H20	109.360		C4	C2	H13	109.327
C4	C2	H14	109.327		C4	C6	C8	113.126
C4	C6	H21	109.360		C4	C6	H22	109.360
C5	C3	H15	109.333		C5	C3	H16	109.333
C5	C7	C9	112.646		C5	C7	H23	109.240
C5	C7	H24	109.240		C6	C4	H17	109.333
C6	C4	H18	109.333		C6	C8	C10	112.646
C6	C8	H25	109.240		C6	C8	H26	109.240
C7	C5	H19	109.283		C7	C5	H20	109.283
C7	C9	H27	111.501		C7	C9	H28	110.942
C7	C9	H29	110.942		C8	C6	H21	109.283
C8	C6	H22	109.283		C8	C10	H30	111.501
C8	C10	H31	110.942		C8	C10	H32	110.942
C9	C7	H23	109.613		C9	C7	H24	109.613
C10	C8	H25	109.613		C10	C8	H26	109.613
H11	C1	H12	106.219		H13	C2	H14	106.219
H15	C3	H16	106.219		H17	C4	H18	106.219
H19	C5	H20	106.193		H21	C6	H22	106.193
H23	C7	H24	106.288		H25	C8	H26	106.288
H27	C9	H28	107.834		H27	C9	H29	107.834
H28	C9	H29	107.623		H30	C10	H31	107.834
H30	C10	H32	107.834		H31	C10	H32	107.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability