All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-393.253524
Energy at 298.15K
HF Energy	-391.601943
Nuclear repulsion energy	516.912646

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G**

A	B	C
0.28233	0.00843	0.00832

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

Geometric Data calculated at CCD/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.408	1.370	0.000
C4	1.408	-1.370	0.000
C5	-1.408	2.903	0.000
C6	1.408	-2.903	0.000
C7	-2.816	3.509	0.000
C8	2.816	-3.509	0.000
C9	-2.803	5.042	0.000
C10	2.803	-5.042	0.000
H11	0.549	1.128	0.881
H12	0.549	1.128	-0.881
H13	-0.549	-1.128	0.881
H14	-0.549	-1.128	-0.881
H15	-1.958	1.008	-0.881
H16	-1.958	1.008	0.881
H17	1.958	-1.008	-0.881
H18	1.958	-1.008	0.881
H19	-0.859	3.265	0.881
H20	-0.859	3.265	-0.881
H21	0.859	-3.265	0.881
H22	0.859	-3.265	-0.881
H23	-3.363	3.146	-0.881
H24	-3.363	3.146	0.881
H25	3.363	-3.146	-0.881
H26	3.363	-3.146	0.881
H27	-3.819	5.450	0.000
H28	-2.283	5.426	0.886
H29	-2.283	5.426	-0.886
H30	3.819	-5.450	0.000
H31	2.283	-5.426	0.886
H32	2.283	-5.426	-0.886

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		1.5325	1.5325	2.5592	2.5589	3.9301	3.9310	5.1195	5.1121	6.4488	1.0999	1.0999	2.1606	2.1606	2.1605	2.1605	2.7854	2.7854	2.7851	2.7851	4.2147	4.2147	4.2126	4.2126	5.2334	5.2334	6.0437	5.2638	5.2638	7.2961	6.6587	6.6587
C2	1.5325		2.5592	1.5325	3.9301	2.5589	5.1195	3.9310	6.4488	5.1121	2.1606	2.1606	1.0999	1.0999	2.7854	2.7854	2.1605	2.1605	4.2147	4.2147	2.7851	2.7851	5.2334	5.2334	4.2126	4.2126	7.2961	6.6587	6.6587	6.0437	5.2638	5.2638
C3	1.5325	2.5592		3.9303	1.5323	5.1181	2.5603	6.4542	3.9270	7.6713	2.1606	2.1606	2.7855	2.7855	1.0999	1.0999	4.2149	4.2149	2.1605	2.1605	5.2347	5.2347	2.7834	2.7834	6.6285	6.6285	4.7389	4.2421	4.2421	8.5937	7.7846	7.7846
C4	2.5592	1.5325	3.9303		5.1181	1.5323	6.4542	2.5603	7.6713	3.9270	2.7855	2.7855	2.1606	2.1606	4.2149	4.2149	1.0999	1.0999	5.2347	5.2347	2.1605	2.1605	6.6285	6.6285	2.7834	2.7834	8.5937	7.7846	7.7846	4.7389	4.2421	4.2421
C5	2.5589	3.9301	1.5323	5.1181		6.4528	1.5325	7.6784	2.5532	8.9915	2.7853	2.7853	4.2149	4.2149	2.1605	2.1605	5.2348	5.2348	1.1000	1.1000	6.6299	6.6299	2.1575	2.1575	7.7540	7.7540	3.5075	2.8135	2.8135	9.8540	9.1529	9.1529
C6	3.9301	2.5589	5.1181	1.5323	6.4528		7.6784	1.5325	8.9915	2.5532	4.2149	4.2149	2.7853	2.7853	5.2348	5.2348	2.1605	2.1605	6.6299	6.6299	1.1000	1.1000	7.7540	7.7540	2.1575	2.1575	9.8540	9.1529	9.1529	3.5075	2.8135	2.8135
C7	3.9310	5.1195	2.5603	6.4542	1.5325	7.6784		8.9986	1.5324	10.2316	4.2154	4.2154	5.2366	5.2366	2.7872	2.7872	6.6311	6.6311	2.1603	2.1603	7.7567	7.7567	1.0987	1.0987	9.1237	9.1237	2.1851	2.1775	2.1775	11.1489	10.3256	10.3256
C8	5.1195	3.9310	6.4542	2.5603	7.6784	1.5325	8.9986		10.2316	1.5324	5.2366	5.2366	4.2154	4.2154	6.6311	6.6311	2.7872	2.7872	7.7567	7.7567	2.1603	2.1603	9.1237	9.1237	1.0987	1.0987	11.1489	10.3256	10.3256	2.1851	2.1775	2.1775
C9	5.1121	6.4488	3.9270	7.6713	2.5532	8.9915	1.5324	10.2316		11.5366	5.2274	5.2274	6.6275	6.6275	4.2142	4.2142	7.7485	7.7485	2.7772	2.7772	9.1203	9.1203	2.1644	2.1644	10.2870	10.2870	1.0957	1.0966	1.0966	12.4069	11.6712	11.6712
C10	6.4488	5.1121	7.6713	3.9270	8.9915	2.5532	10.2316	1.5324	11.5366		6.6275	6.6275	5.2274	5.2274	7.7485	7.7485	4.2142	4.2142	9.1203	9.1203	2.7772	2.7772	10.2870	10.2870	2.1644	2.1644	12.4069	11.6712	11.6712	1.0957	1.0966	1.0966
H11	1.0999	2.1606	2.1606	2.7855	2.7853	4.2149	4.2154	5.2366	5.2274	6.6275		1.7627	2.5100	3.0671	3.0671	2.5099	3.1074	2.5590	2.5586	3.1070	4.4041	4.7437	4.7413	4.4017	5.4119	5.1171	6.2081	5.1468	5.4419	7.3993	6.7795	7.0062
H12	1.0999	2.1606	2.1606	2.7855	2.7853	4.2149	4.2154	5.2366	5.2274	6.6275	1.7627		3.0671	2.5100	2.5099	3.0671	2.5590	3.1074	3.1070	2.5586	4.7437	4.4041	4.4017	4.7413	5.1171	5.4119	6.2081	5.4419	5.1468	7.3993	7.0062	6.7795
H13	2.1606	1.0999	2.7855	2.1606	4.2149	2.7853	5.2366	4.2154	6.6275	5.2274	2.5100	3.0671		1.7627	3.1074	2.5590	3.0671	2.5099	4.4041	4.7437	2.5586	3.1070	5.4119	5.1171	4.7413	4.4017	7.3993	6.7795	7.0062	6.2081	5.1468	5.4419
H14	2.1606	1.0999	2.7855	2.1606	4.2149	2.7853	5.2366	4.2154	6.6275	5.2274	3.0671	2.5100	1.7627		2.5590	3.1074	2.5099	3.0671	4.7437	4.4041	3.1070	2.5586	5.1171	5.4119	4.4017	4.7413	7.3993	7.0062	6.7795	6.2081	5.4419	5.1468
H15	2.1605	2.7854	1.0999	4.2149	2.1605	5.2348	2.7872	6.6311	4.2142	7.7485	3.0671	2.5099	3.1074	2.5590		1.7628	4.4041	4.7438	3.0671	2.5101	5.4127	5.1177	2.5580	3.1062	6.7501	6.9763	4.8964	4.7691	4.4294	8.7099	7.9060	7.7058
H16	2.1605	2.7854	1.0999	4.2149	2.1605	5.2348	2.7872	6.6311	4.2142	7.7485	2.5099	3.0671	2.5590	3.1074	1.7628		4.7438	4.4041	2.5101	3.0671	5.1177	5.4127	3.1062	2.5580	6.9763	6.7501	4.8964	4.4294	4.7691	8.7099	7.7058	7.9060
H17	2.7854	2.1605	4.2149	1.0999	5.2348	2.1605	6.6311	2.7872	7.7485	4.2142	3.1074	2.5590	3.0671	2.5099	4.4041	4.7438		1.7628	5.4127	5.1177	3.0671	2.5101	6.7501	6.9763	2.5580	3.1062	8.7099	7.9060	7.7058	4.8964	4.7691	4.4294
H18	2.7854	2.1605	4.2149	1.0999	5.2348	2.1605	6.6311	2.7872	7.7485	4.2142	2.5590	3.1074	2.5099	3.0671	4.7438	4.4041	1.7628		5.1177	5.4127	2.5101	3.0671	6.9763	6.7501	3.1062	2.5580	8.7099	7.7058	7.9060	4.8964	4.4294	4.7691
H19	2.7851	4.2147	2.1605	5.2347	1.1000	6.6299	2.1603	7.7567	2.7772	9.1203	2.5586	3.1070	4.4041	4.7437	3.0671	2.5101	5.4127	5.1177		1.7624	6.7517	6.9780	3.0644	2.5072	7.8753	7.6757	3.7840	2.5881	3.1341	9.9304	9.2410	9.4085
H20	2.7851	4.2147	2.1605	5.2347	1.1000	6.6299	2.1603	7.7567	2.7772	9.1203	3.1070	2.5586	4.7437	4.4041	2.5101	3.0671	5.1177	5.4127	1.7624		6.9780	6.7517	2.5072	3.0644	7.6757	7.8753	3.7840	3.1341	2.5881	9.9304	9.4085	9.2410
H21	4.2147	2.7851	5.2347	2.1605	6.6299	1.1000	7.7567	2.1603	9.1203	2.7772	4.4041	4.7437	2.5586	3.1070	5.4127	5.1177	3.0671	2.5101	6.7517	6.9780		1.7624	7.8753	7.6757	3.0644	2.5072	9.9304	9.2410	9.4085	3.7840	2.5881	3.1341
H22	4.2147	2.7851	5.2347	2.1605	6.6299	1.1000	7.7567	2.1603	9.1203	2.7772	4.7437	4.4041	3.1070	2.5586	5.1177	5.4127	2.5101	3.0671	6.9780	6.7517	1.7624		7.6757	7.8753	2.5072	3.0644	9.9304	9.4085	9.2410	3.7840	3.1341	2.5881
H23	4.2126	5.2334	2.7834	6.6285	2.1575	7.7540	1.0987	9.1237	2.1644	10.2870	4.7413	4.4017	5.4119	5.1171	2.5580	3.1062	6.7501	6.9763	3.0644	2.5072	7.8753	7.6757		1.7612	9.2097	9.3766	2.5090	3.0799	2.5227	11.2362	10.4148	10.2639
H24	4.2126	5.2334	2.7834	6.6285	2.1575	7.7540	1.0987	9.1237	2.1644	10.2870	4.4017	4.7413	5.1171	5.4119	3.1062	2.5580	6.9763	6.7501	2.5072	3.0644	7.6757	7.8753	1.7612		9.3766	9.2097	2.5090	2.5227	3.0799	11.2362	10.2639	10.4148
H25	5.2334	4.2126	6.6285	2.7834	7.7540	2.1575	9.1237	1.0987	10.2870	2.1644	5.4119	5.1171	4.7413	4.4017	6.7501	6.9763	2.5580	3.1062	7.8753	7.6757	3.0644	2.5072	9.2097	9.3766		1.7612	11.2362	10.4148	10.2639	2.5090	3.0799	2.5227
H26	5.2334	4.2126	6.6285	2.7834	7.7540	2.1575	9.1237	1.0987	10.2870	2.1644	5.1171	5.4119	4.4017	4.7413	6.9763	6.7501	3.1062	2.5580	7.6757	7.8753	2.5072	3.0644	9.3766	9.2097	1.7612		11.2362	10.2639	10.4148	2.5090	2.5227	3.0799
H27	6.0437	7.2961	4.7389	8.5937	3.5075	9.8540	2.1851	11.1489	1.0957	12.4069	6.2081	6.2081	7.3993	7.3993	4.8964	4.8964	8.7099	8.7099	3.7840	3.7840	9.9304	9.9304	2.5090	2.5090	11.2362	11.2362		1.7736	1.7736	13.3106	12.5025	12.5025
H28	5.2638	6.6587	4.2421	7.7846	2.8135	9.1529	2.1775	10.3256	1.0966	11.6712	5.1468	5.4419	6.7795	7.0062	4.7691	4.4294	7.9060	7.7058	2.5881	3.1341	9.2410	9.4085	3.0799	2.5227	10.4148	10.2639	1.7736		1.7725	12.5025	11.7729	11.9056
H29	5.2638	6.6587	4.2421	7.7846	2.8135	9.1529	2.1775	10.3256	1.0966	11.6712	5.4419	5.1468	7.0062	6.7795	4.4294	4.7691	7.7058	7.9060	3.1341	2.5881	9.4085	9.2410	2.5227	3.0799	10.2639	10.4148	1.7736	1.7725		12.5025	11.9056	11.7729
H30	7.2961	6.0437	8.5937	4.7389	9.8540	3.5075	11.1489	2.1851	12.4069	1.0957	7.3993	7.3993	6.2081	6.2081	8.7099	8.7099	4.8964	4.8964	9.9304	9.9304	3.7840	3.7840	11.2362	11.2362	2.5090	2.5090	13.3106	12.5025	12.5025		1.7736	1.7736
H31	6.6587	5.2638	7.7846	4.2421	9.1529	2.8135	10.3256	2.1775	11.6712	1.0966	6.7795	7.0062	5.1468	5.4419	7.9060	7.7058	4.7691	4.4294	9.2410	9.4085	2.5881	3.1341	10.4148	10.2639	3.0799	2.5227	12.5025	11.7729	11.9056	1.7736		1.7725
H32	6.6587	5.2638	7.7846	4.2421	9.1529	2.8135	10.3256	2.1775	11.6712	1.0966	7.0062	6.7795	5.4419	5.1468	7.7058	7.9060	4.4294	4.7691	9.4085	9.2410	3.1341	2.5881	10.2639	10.4148	2.5227	3.0799	12.5025	11.9056	11.7729	1.7736	1.7725

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.225		C1	C2	H13	109.221
C1	C2	H14	109.221		C1	C3	C5	113.217
C1	C3	H15	109.213		C1	C3	H16	109.213
C2	C1	C3	113.225		C2	C1	H11	109.221
C2	C1	H12	109.221		C2	C4	C6	113.217
C2	C4	H17	109.213		C2	C4	H18	109.213
C3	C1	H11	109.221		C3	C1	H12	109.221
C3	C5	C7	113.312		C3	C5	H19	109.222
C3	C5	H20	109.222		C4	C2	H13	109.221
C4	C2	H14	109.221		C4	C6	C8	113.312
C4	C6	H21	109.222		C4	C6	H22	109.222
C5	C3	H15	109.231		C5	C3	H16	109.231
C5	C7	C9	112.822		C5	C7	H23	109.049
C5	C7	H24	109.049		C6	C4	H17	109.231
C6	C4	H18	109.231		C6	C8	C10	112.822
C6	C8	H25	109.049		C6	C8	H26	109.049
C7	C5	H19	109.191		C7	C5	H20	109.191
C7	C9	H27	111.404		C7	C9	H28	110.743
C7	C9	H29	110.743		C8	C6	H21	109.191
C8	C6	H22	109.191		C8	C10	H30	111.404
C8	C10	H31	110.743		C8	C10	H32	110.743
C9	C7	H23	109.588		C9	C7	H24	109.588
C10	C8	H25	109.588		C10	C8	H26	109.588
H11	C1	H12	106.511		H13	C2	H14	106.511
H15	C3	H16	106.516		H17	C4	H18	106.516
H19	C5	H20	106.474		H21	C6	H22	106.474
H23	C7	H24	106.548		H25	C8	H26	106.548
H27	C9	H28	107.992		H27	C9	H29	107.992
H28	C9	H29	107.832		H30	C10	H31	107.992
H30	C10	H32	107.992		H31	C10	H32	107.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability