All results from a given calculation for C₁₀H₂₂ (Decane)

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

	hartrees
Energy at 0K	-393.207805
Energy at 298.15K
HF Energy	-391.557103
Nuclear repulsion energy	519.265462

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 MP2/6-31G(2df,p)

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

A	B	C
0.28350	0.00852	0.00840

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.763	0.000
C2	0.000	-0.763	0.000
C3	-1.405	1.360	0.000
C4	1.405	-1.360	0.000
C5	-1.405	2.886	0.000
C6	1.405	-2.886	0.000
C7	-2.809	3.485	0.000
C8	2.809	-3.485	0.000
C9	-2.793	5.011	0.000
C10	2.793	-5.011	0.000
H11	0.548	1.126	0.877
H12	0.548	1.126	-0.877
H13	-0.548	-1.126	0.877
H14	-0.548	-1.126	-0.877
H15	-1.953	0.997	-0.877
H16	-1.953	0.997	0.877
H17	1.953	-0.997	-0.877
H18	1.953	-0.997	0.877
H19	-0.857	3.249	0.877
H20	-0.857	3.249	-0.877
H21	0.857	-3.249	0.877
H22	0.857	-3.249	-0.877
H23	-3.355	3.121	-0.876
H24	-3.355	3.121	0.876
H25	3.355	-3.121	-0.876
H26	3.355	-3.121	0.876
H27	-3.803	5.424	0.000
H28	-2.275	5.394	0.881
H29	-2.275	5.394	-0.881
H30	3.803	-5.424	0.000
H31	2.275	-5.394	0.881
H32	2.275	-5.394	-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		1.5263	1.5263	2.5461	2.5458	3.9106	3.9109	5.0926	5.0837	6.4142	1.0958	1.0958	2.1534	2.1534	2.1534	2.1534	2.7718	2.7718	2.7719	2.7719	4.1956	4.1956	4.1932	4.1932	5.2070	5.2070	6.0154	5.2345	5.2345	7.2625	6.6233	6.6233
C2	1.5263		2.5461	1.5263	3.9106	2.5458	5.0926	3.9109	6.4142	5.0837	2.1534	2.1534	1.0958	1.0958	2.7718	2.7718	2.1534	2.1534	4.1956	4.1956	2.7719	2.7719	5.2070	5.2070	4.1932	4.1932	7.2625	6.6233	6.6233	6.0154	5.2345	5.2345
C3	1.5263	2.5461		3.9109	1.5261	5.0919	2.5465	6.4209	3.9057	7.6298	2.1535	2.1535	2.7719	2.7719	1.0958	1.0958	4.1955	4.1955	2.1536	2.1536	5.2087	5.2087	2.7698	2.7698	6.5960	6.5960	4.7186	4.2200	4.2200	8.5526	7.7422	7.7422
C4	2.5461	1.5263	3.9109		5.0919	1.5261	6.4209	2.5465	7.6298	3.9057	2.7719	2.7719	2.1535	2.1535	4.1955	4.1955	1.0958	1.0958	5.2087	5.2087	2.1536	2.1536	6.5960	6.5960	2.7698	2.7698	8.5526	7.7422	7.7422	4.7186	4.2200	4.2200
C5	2.5458	3.9106	1.5261	5.0919		6.4201	1.5262	7.6383	2.5379	8.9436	2.7716	2.7716	4.1953	4.1953	2.1534	2.1534	5.2084	5.2084	1.0959	1.0959	6.5976	6.5976	2.1508	2.1508	7.7145	7.7145	3.4916	2.7972	2.7972	9.8072	9.1043	9.1043
C6	3.9106	2.5458	5.0919	1.5261	6.4201		7.6383	1.5262	8.9436	2.5379	4.1953	4.1953	2.7716	2.7716	5.2084	5.2084	2.1534	2.1534	6.5976	6.5976	1.0959	1.0959	7.7145	7.7145	2.1508	2.1508	9.8072	9.1043	9.1043	3.4916	2.7972	2.7972
C7	3.9109	5.0926	2.5465	6.4209	1.5262	7.6383		8.9515	1.5263	10.1762	4.1954	4.1954	5.2093	5.2093	2.7727	2.7727	6.5979	6.5979	2.1530	2.1530	7.7169	7.7169	1.0946	1.0946	9.0774	9.0774	2.1792	2.1700	2.1700	11.0941	10.2693	10.2693
C8	5.0926	3.9109	6.4209	2.5465	7.6383	1.5262	8.9515		10.1762	1.5263	5.2093	5.2093	4.1954	4.1954	6.5979	6.5979	2.7727	2.7727	7.7169	7.7169	2.1530	2.1530	9.0774	9.0774	1.0946	1.0946	11.0941	10.2693	10.2693	2.1792	2.1700	2.1700
C9	5.0837	6.4142	3.9057	7.6298	2.5379	8.9436	1.5263	10.1762		11.4735	5.1986	5.1986	6.5931	6.5931	4.1931	4.1931	7.7067	7.7067	2.7607	2.7607	9.0730	9.0730	2.1574	2.1574	10.2322	10.2322	1.0912	1.0920	1.0920	12.3448	11.6074	11.6074
C10	6.4142	5.0837	7.6298	3.9057	8.9436	2.5379	10.1762	1.5263	11.4735		6.5931	6.5931	5.1986	5.1986	7.7067	7.7067	4.1931	4.1931	9.0730	9.0730	2.7607	2.7607	10.2322	10.2322	2.1574	2.1574	12.3448	11.6074	11.6074	1.0912	1.0920	1.0920
H11	1.0958	2.1534	2.1535	2.7719	2.7716	4.1953	4.1954	5.2093	5.1986	6.5931		1.7537	2.5042	3.0572	3.0572	2.5042	3.0916	2.5460	2.5460	3.0915	4.3861	4.7236	4.7210	4.3835	5.3842	5.0909	6.1785	5.1176	5.4112	7.3664	6.7451	6.9705
H12	1.0958	2.1534	2.1535	2.7719	2.7716	4.1953	4.1954	5.2093	5.1986	6.5931	1.7537		3.0572	2.5042	2.5042	3.0572	2.5460	3.0916	3.0915	2.5460	4.7236	4.3861	4.3835	4.7210	5.0909	5.3842	6.1785	5.4112	5.1176	7.3664	6.9705	6.7451
H13	2.1534	1.0958	2.7719	2.1535	4.1953	2.7716	5.2093	4.1954	6.5931	5.1986	2.5042	3.0572		1.7537	3.0916	2.5460	3.0572	2.5042	4.3861	4.7236	2.5460	3.0915	5.3842	5.0909	4.7210	4.3835	7.3664	6.7451	6.9705	6.1785	5.1176	5.4112
H14	2.1534	1.0958	2.7719	2.1535	4.1953	2.7716	5.2093	4.1954	6.5931	5.1986	3.0572	2.5042	1.7537		2.5460	3.0916	2.5042	3.0572	4.7236	4.3861	3.0915	2.5460	5.0909	5.3842	4.3835	4.7210	7.3664	6.9705	6.7451	6.1785	5.4112	5.1176
H15	2.1534	2.7718	1.0958	4.1955	2.1534	5.2084	2.7727	6.5979	4.1931	7.7067	3.0572	2.5042	3.0916	2.5460		1.7537	4.3858	4.7234	3.0575	2.5046	5.3855	5.0920	2.5448	3.0902	6.7185	6.9434	4.8770	4.7464	4.4088	8.6680	7.8627	7.6636
H16	2.1534	2.7718	1.0958	4.1955	2.1534	5.2084	2.7727	6.5979	4.1931	7.7067	2.5042	3.0572	2.5460	3.0916	1.7537		4.7234	4.3858	2.5046	3.0575	5.0920	5.3855	3.0902	2.5448	6.9434	6.7185	4.8770	4.4088	4.7464	8.6680	7.6636	7.8627
H17	2.7718	2.1534	4.1955	1.0958	5.2084	2.1534	6.5979	2.7727	7.7067	4.1931	3.0916	2.5460	3.0572	2.5042	4.3858	4.7234		1.7537	5.3855	5.0920	3.0575	2.5046	6.7185	6.9434	2.5448	3.0902	8.6680	7.8627	7.6636	4.8770	4.7464	4.4088
H18	2.7718	2.1534	4.1955	1.0958	5.2084	2.1534	6.5979	2.7727	7.7067	4.1931	2.5460	3.0916	2.5042	3.0572	4.7234	4.3858	1.7537		5.0920	5.3855	2.5046	3.0575	6.9434	6.7185	3.0902	2.5448	8.6680	7.6636	7.8627	4.8770	4.4088	4.7464
H19	2.7719	4.1956	2.1536	5.2087	1.0959	6.5976	2.1530	7.7169	2.7607	9.0730	2.5460	3.0915	4.3861	4.7236	3.0575	2.5046	5.3855	5.0920		1.7534	6.7207	6.9457	3.0547	2.5018	7.8354	7.6369	3.7655	2.5716	3.1151	9.8846	9.1935	9.3601
H20	2.7719	4.1956	2.1536	5.2087	1.0959	6.5976	2.1530	7.7169	2.7607	9.0730	3.0915	2.5460	4.7236	4.3861	2.5046	3.0575	5.0920	5.3855	1.7534		6.9457	6.7207	2.5018	3.0547	7.6369	7.8354	3.7655	3.1151	2.5716	9.8846	9.3601	9.1935
H21	4.1956	2.7719	5.2087	2.1536	6.5976	1.0959	7.7169	2.1530	9.0730	2.7607	4.3861	4.7236	2.5460	3.0915	5.3855	5.0920	3.0575	2.5046	6.7207	6.9457		1.7534	7.8354	7.6369	3.0547	2.5018	9.8846	9.1935	9.3601	3.7655	2.5716	3.1151
H22	4.1956	2.7719	5.2087	2.1536	6.5976	1.0959	7.7169	2.1530	9.0730	2.7607	4.7236	4.3861	3.0915	2.5460	5.0920	5.3855	2.5046	3.0575	6.9457	6.7207	1.7534		7.6369	7.8354	2.5018	3.0547	9.8846	9.3601	9.1935	3.7655	3.1151	2.5716
H23	4.1932	5.2070	2.7698	6.5960	2.1508	7.7145	1.0946	9.0774	2.1574	10.2322	4.7210	4.3835	5.3842	5.0909	2.5448	3.0902	6.7185	6.9434	3.0547	2.5018	7.8354	7.6369		1.7522	9.1648	9.3308	2.5041	3.0697	2.5169	11.1815	10.3586	10.2084
H24	4.1932	5.2070	2.7698	6.5960	2.1508	7.7145	1.0946	9.0774	2.1574	10.2322	4.3835	4.7210	5.0909	5.3842	3.0902	2.5448	6.9434	6.7185	2.5018	3.0547	7.6369	7.8354	1.7522		9.3308	9.1648	2.5041	2.5169	3.0697	11.1815	10.2084	10.3586
H25	5.2070	4.1932	6.5960	2.7698	7.7145	2.1508	9.0774	1.0946	10.2322	2.1574	5.3842	5.0909	4.7210	4.3835	6.7185	6.9434	2.5448	3.0902	7.8354	7.6369	3.0547	2.5018	9.1648	9.3308		1.7522	11.1815	10.3586	10.2084	2.5041	3.0697	2.5169
H26	5.2070	4.1932	6.5960	2.7698	7.7145	2.1508	9.0774	1.0946	10.2322	2.1574	5.0909	5.3842	4.3835	4.7210	6.9434	6.7185	3.0902	2.5448	7.6369	7.8354	2.5018	3.0547	9.3308	9.1648	1.7522		11.1815	10.2084	10.3586	2.5041	2.5169	3.0697
H27	6.0154	7.2625	4.7186	8.5526	3.4916	9.8072	2.1792	11.0941	1.0912	12.3448	6.1785	6.1785	7.3664	7.3664	4.8770	4.8770	8.6680	8.6680	3.7655	3.7655	9.8846	9.8846	2.5041	2.5041	11.1815	11.1815		1.7645	1.7645	13.2487	12.4400	12.4400
H28	5.2345	6.6233	4.2200	7.7422	2.7972	9.1043	2.1700	10.2693	1.0920	11.6074	5.1176	5.4112	6.7451	6.9705	4.7464	4.4088	7.8627	7.6636	2.5716	3.1151	9.1935	9.3601	3.0697	2.5169	10.3586	10.2084	1.7645		1.7627	12.4400	11.7090	11.8409
H29	5.2345	6.6233	4.2200	7.7422	2.7972	9.1043	2.1700	10.2693	1.0920	11.6074	5.4112	5.1176	6.9705	6.7451	4.4088	4.7464	7.6636	7.8627	3.1151	2.5716	9.3601	9.1935	2.5169	3.0697	10.2084	10.3586	1.7645	1.7627		12.4400	11.8409	11.7090
H30	7.2625	6.0154	8.5526	4.7186	9.8072	3.4916	11.0941	2.1792	12.3448	1.0912	7.3664	7.3664	6.1785	6.1785	8.6680	8.6680	4.8770	4.8770	9.8846	9.8846	3.7655	3.7655	11.1815	11.1815	2.5041	2.5041	13.2487	12.4400	12.4400		1.7645	1.7645
H31	6.6233	5.2345	7.7422	4.2200	9.1043	2.7972	10.2693	2.1700	11.6074	1.0920	6.7451	6.9705	5.1176	5.4112	7.8627	7.6636	4.7464	4.4088	9.1935	9.3601	2.5716	3.1151	10.3586	10.2084	3.0697	2.5169	12.4400	11.7090	11.8409	1.7645		1.7627
H32	6.6233	5.2345	7.7422	4.2200	9.1043	2.7972	10.2693	2.1700	11.6074	1.0920	6.9705	6.7451	5.4112	5.1176	7.6636	7.8627	4.4088	4.7464	9.3601	9.1935	3.1151	2.5716	10.2084	10.3586	2.5169	3.0697	12.4400	11.8409	11.7090	1.7645	1.7627

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.038		C1	C2	H13	109.320
C1	C2	H14	109.320		C1	C3	C5	113.027
C1	C3	H15	109.316		C1	C3	H16	109.316
C2	C1	C3	113.038		C2	C1	H11	109.320
C2	C1	H12	109.320		C2	C4	C6	113.027
C2	C4	H17	109.316		C2	C4	H18	109.316
C3	C1	H11	109.321		C3	C1	H12	109.321
C3	C5	C7	113.083		C3	C5	H19	109.347
C3	C5	H20	109.347		C4	C2	H13	109.321
C4	C2	H14	109.321		C4	C6	C8	113.083
C4	C6	H21	109.347		C4	C6	H22	109.347
C5	C3	H15	109.332		C5	C3	H16	109.332
C5	C7	C9	112.492		C5	C7	H23	109.202
C5	C7	H24	109.202		C6	C4	H17	109.332
C6	C4	H18	109.332		C6	C8	C10	112.492
C6	C8	H25	109.202		C6	C8	H26	109.202
C7	C5	H19	109.290		C7	C5	H20	109.290
C7	C9	H27	111.644		C7	C9	H28	110.862
C7	C9	H29	110.862		C8	C6	H21	109.290
C8	C6	H22	109.290		C8	C10	H30	111.644
C8	C10	H31	110.862		C8	C10	H32	110.862
C9	C7	H23	109.709		C9	C7	H24	109.709
C10	C8	H25	109.709		C10	C8	H26	109.709
H11	C1	H12	106.296		H13	C2	H14	106.296
H15	C3	H16	106.296		H17	C4	H18	106.296
H19	C5	H20	106.255		H21	C6	H22	106.255
H23	C7	H24	106.337		H25	C8	H26	106.337
H27	C9	H28	107.840		H27	C9	H29	107.840
H28	C9	H29	107.628		H30	C10	H31	107.840
H30	C10	H32	107.840		H31	C10	H32	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability