All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-393.628535
Energy at 298.15K
HF Energy	-391.643742
Nuclear repulsion energy	522.116104

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/aug-cc-pVTZ

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

A	B	C
0.28670	0.00862	0.00850

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

Geometric Data calculated at MP2=FULL/aug-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	-1.394	1.355	0.000
C4	1.394	-1.355	0.000
C5	-1.394	2.871	0.000
C6	1.394	-2.871	0.000
C7	-2.788	3.469	0.000
C8	2.788	-3.469	0.000
C9	-2.771	4.986	0.000
C10	2.771	-4.986	0.000
H11	0.546	1.118	0.875
H12	0.546	1.118	-0.875
H13	-0.546	-1.118	0.875
H14	-0.546	-1.118	-0.875
H15	-1.939	0.995	-0.875
H16	-1.939	0.995	0.875
H17	1.939	-0.995	-0.875
H18	1.939	-0.995	0.875
H19	-0.848	3.231	0.875
H20	-0.848	3.231	-0.875
H21	0.848	-3.231	0.875
H22	0.848	-3.231	-0.875
H23	-3.330	3.106	-0.874
H24	-3.330	3.106	0.874
H25	3.330	-3.106	-0.874
H26	3.330	-3.106	0.874
H27	-3.777	5.399	0.000
H28	-2.252	5.364	0.879
H29	-2.252	5.364	-0.879
H30	3.777	-5.399	0.000
H31	2.252	-5.364	0.879
H32	2.252	-5.364	-0.879

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		1.5164	1.5164	2.5316	2.5315	3.8880	3.8884	5.0636	5.0552	6.3778	1.0925	1.0925	2.1413	2.1413	2.1410	2.1410	2.7568	2.7568	2.7569	2.7569	4.1713	4.1713	4.1671	4.1671	5.1754	5.1754	5.9839	5.2021	5.2021	7.2237	6.5826	6.5826
C2	1.5164		2.5316	1.5164	3.8880	2.5315	5.0636	3.8884	6.3778	5.0552	2.1413	2.1413	1.0925	1.0925	2.7568	2.7568	2.1410	2.1410	4.1713	4.1713	2.7569	2.7569	5.1754	5.1754	4.1671	4.1671	7.2237	6.5826	6.5826	5.9839	5.2021	5.2021
C3	1.5164	2.5316		3.8882	1.5162	5.0631	2.5320	6.3842	3.8835	7.5868	2.1414	2.1414	2.7572	2.7572	1.0925	1.0925	4.1712	4.1712	2.1410	2.1410	5.1793	5.1793	2.7528	2.7528	6.5560	6.5560	4.6942	4.1932	4.1932	8.5066	7.6953	7.6953
C4	2.5316	1.5164	3.8882		5.0631	1.5162	6.3842	2.5320	7.5868	3.8835	2.7572	2.7572	2.1414	2.1414	4.1712	4.1712	1.0925	1.0925	5.1793	5.1793	2.1410	2.1410	6.5560	6.5560	2.7528	2.7528	8.5066	7.6953	7.6953	4.6942	4.1932	4.1932
C5	2.5315	3.8880	1.5162	5.0631		6.3836	1.5164	7.5952	2.5237	8.8931	2.7573	2.7573	4.1715	4.1715	2.1414	2.1414	5.1791	5.1791	1.0927	1.0927	6.5599	6.5599	2.1372	2.1372	7.6686	7.6686	3.4742	2.7793	2.7793	9.7542	9.0495	9.0495
C6	3.8880	2.5315	5.0631	1.5162	6.3836		7.5952	1.5164	8.8931	2.5237	4.1715	4.1715	2.7573	2.7573	5.1791	5.1791	2.1414	2.1414	6.5599	6.5599	1.0927	1.0927	7.6686	7.6686	2.1372	2.1372	9.7542	9.0495	9.0495	3.4742	2.7793	2.7793
C7	3.8884	5.0636	2.5320	6.3842	1.5164	7.5952		8.9006	1.5173	10.1188	4.1720	4.1720	5.1802	5.1802	2.7584	2.7584	6.5602	6.5602	2.1414	2.1414	7.6730	7.6730	1.0911	1.0911	9.0233	9.0233	2.1691	2.1568	2.1568	11.0338	10.2079	10.2079
C8	5.0636	3.8884	6.3842	2.5320	7.5952	1.5164	8.9006		10.1188	1.5173	5.1802	5.1802	4.1720	4.1720	6.5602	6.5602	2.7584	2.7584	7.6730	7.6730	2.1414	2.1414	9.0233	9.0233	1.0911	1.0911	11.0338	10.2079	10.2079	2.1691	2.1568	2.1568
C9	5.0552	6.3778	3.8835	7.5868	2.5237	8.8931	1.5173	10.1188		11.4089	5.1700	5.1700	6.5560	6.5560	4.1702	4.1702	7.6632	7.6632	2.7468	2.7468	9.0215	9.0215	2.1477	2.1477	10.1719	10.1719	1.0876	1.0885	1.0885	12.2775	11.5386	11.5386
C10	6.3778	5.0552	7.5868	3.8835	8.8931	2.5237	10.1188	1.5173	11.4089		6.5560	6.5560	5.1700	5.1700	7.6632	7.6632	4.1702	4.1702	9.0215	9.0215	2.7468	2.7468	10.1719	10.1719	2.1477	2.1477	12.2775	11.5386	11.5386	1.0876	1.0885	1.0885
H11	1.0925	2.1413	2.1414	2.7572	2.7573	4.1715	4.1720	5.1802	5.1700	6.5560		1.7505	2.4887	3.0427	3.0425	2.4885	3.0774	2.5310	2.5312	3.0776	4.3598	4.6981	4.6941	4.3558	5.3531	5.0590	6.1467	5.0851	5.3792	7.3270	6.7033	6.9291
H12	1.0925	2.1413	2.1414	2.7572	2.7573	4.1715	4.1720	5.1802	5.1700	6.5560	1.7505		3.0427	2.4887	2.4885	3.0425	2.5310	3.0774	3.0776	2.5312	4.6981	4.3598	4.3558	4.6941	5.0590	5.3531	6.1467	5.3792	5.0851	7.3270	6.9291	6.7033
H13	2.1413	1.0925	2.7572	2.1414	4.1715	2.7573	5.1802	4.1720	6.5560	5.1700	2.4887	3.0427		1.7505	3.0774	2.5310	3.0425	2.4885	4.3598	4.6981	2.5312	3.0776	5.3531	5.0590	4.6941	4.3558	7.3270	6.7033	6.9291	6.1467	5.0851	5.3792
H14	2.1413	1.0925	2.7572	2.1414	4.1715	2.7573	5.1802	4.1720	6.5560	5.1700	3.0427	2.4887	1.7505		2.5310	3.0774	2.4885	3.0425	4.6981	4.3598	3.0776	2.5312	5.0590	5.3531	4.3558	4.6941	7.3270	6.9291	6.7033	6.1467	5.3792	5.0851
H15	2.1410	2.7568	1.0925	4.1712	2.1414	5.1791	2.7584	6.5602	4.1702	7.6632	3.0425	2.4885	3.0774	2.5310		1.7506	4.3593	4.6976	3.0428	2.4887	5.3564	5.0622	2.5281	3.0745	6.6769	6.9023	4.8524	4.7191	4.3809	8.6213	7.8156	7.6161
H16	2.1410	2.7568	1.0925	4.1712	2.1414	5.1791	2.7584	6.5602	4.1702	7.6632	2.4885	3.0425	2.5310	3.0774	1.7506		4.6976	4.3593	2.4887	3.0428	5.0622	5.3564	3.0745	2.5281	6.9023	6.6769	4.8524	4.3809	4.7191	8.6213	7.6161	7.8156
H17	2.7568	2.1410	4.1712	1.0925	5.1791	2.1414	6.5602	2.7584	7.6632	4.1702	3.0774	2.5310	3.0425	2.4885	4.3593	4.6976		1.7506	5.3564	5.0622	3.0428	2.4887	6.6769	6.9023	2.5281	3.0745	8.6213	7.8156	7.6161	4.8524	4.7191	4.3809
H18	2.7568	2.1410	4.1712	1.0925	5.1791	2.1414	6.5602	2.7584	7.6632	4.1702	2.5310	3.0774	2.4885	3.0425	4.6976	4.3593	1.7506		5.0622	5.3564	2.4887	3.0428	6.9023	6.6769	3.0745	2.5281	8.6213	7.6161	7.8156	4.8524	4.3809	4.7191
H19	2.7569	4.1713	2.1410	5.1793	1.0927	6.5599	2.1414	7.6730	2.7468	9.0215	2.5312	3.0776	4.3598	4.6981	3.0428	2.4887	5.3564	5.0622		1.7507	6.6810	6.9066	3.0394	2.4852	7.7893	7.5903	3.7480	2.5539	3.0984	9.8307	9.1374	9.3043
H20	2.7569	4.1713	2.1410	5.1793	1.0927	6.5599	2.1414	7.6730	2.7468	9.0215	3.0776	2.5312	4.6981	4.3598	2.4887	3.0428	5.0622	5.3564	1.7507		6.9066	6.6810	2.4852	3.0394	7.5903	7.7893	3.7480	3.0984	2.5539	9.8307	9.3043	9.1374
H21	4.1713	2.7569	5.1793	2.1410	6.5599	1.0927	7.6730	2.1414	9.0215	2.7468	4.3598	4.6981	2.5312	3.0776	5.3564	5.0622	3.0428	2.4887	6.6810	6.9066		1.7507	7.7893	7.5903	3.0394	2.4852	9.8307	9.1374	9.3043	3.7480	2.5539	3.0984
H22	4.1713	2.7569	5.1793	2.1410	6.5599	1.0927	7.6730	2.1414	9.0215	2.7468	4.6981	4.3598	3.0776	2.5312	5.0622	5.3564	2.4887	3.0428	6.9066	6.6810	1.7507		7.5903	7.7893	2.4852	3.0394	9.8307	9.3043	9.1374	3.7480	3.0984	2.5539
H23	4.1671	5.1754	2.7528	6.5560	2.1372	7.6686	1.0911	9.0233	2.1477	10.1719	4.6941	4.3558	5.3531	5.0590	2.5281	3.0745	6.6769	6.9023	3.0394	2.4852	7.7893	7.5903		1.7487	9.1072	9.2736	2.4949	3.0556	2.5024	11.1182	10.2946	10.1442
H24	4.1671	5.1754	2.7528	6.5560	2.1372	7.6686	1.0911	9.0233	2.1477	10.1719	4.3558	4.6941	5.0590	5.3531	3.0745	2.5281	6.9023	6.6769	2.4852	3.0394	7.5903	7.7893	1.7487		9.2736	9.1072	2.4949	2.5024	3.0556	11.1182	10.1442	10.2946
H25	5.1754	4.1671	6.5560	2.7528	7.6686	2.1372	9.0233	1.0911	10.1719	2.1477	5.3531	5.0590	4.6941	4.3558	6.6769	6.9023	2.5281	3.0745	7.7893	7.5903	3.0394	2.4852	9.1072	9.2736		1.7487	11.1182	10.2946	10.1442	2.4949	3.0556	2.5024
H26	5.1754	4.1671	6.5560	2.7528	7.6686	2.1372	9.0233	1.0911	10.1719	2.1477	5.0590	5.3531	4.3558	4.6941	6.9023	6.6769	3.0745	2.5281	7.5903	7.7893	2.4852	3.0394	9.2736	9.1072	1.7487		11.1182	10.1442	10.2946	2.4949	2.5024	3.0556
H27	5.9839	7.2237	4.6942	8.5066	3.4742	9.7542	2.1691	11.0338	1.0876	12.2775	6.1467	6.1467	7.3270	7.3270	4.8524	4.8524	8.6213	8.6213	3.7480	3.7480	9.8307	9.8307	2.4949	2.4949	11.1182	11.1182		1.7604	1.7604	13.1787	12.3686	12.3686
H28	5.2021	6.5826	4.1932	7.6953	2.7793	9.0495	2.1568	10.2079	1.0885	11.5386	5.0851	5.3792	6.7033	6.9291	4.7191	4.3809	7.8156	7.6161	2.5539	3.0984	9.1374	9.3043	3.0556	2.5024	10.2946	10.1442	1.7604		1.7581	12.3686	11.6358	11.7679
H29	5.2021	6.5826	4.1932	7.6953	2.7793	9.0495	2.1568	10.2079	1.0885	11.5386	5.3792	5.0851	6.9291	6.7033	4.3809	4.7191	7.6161	7.8156	3.0984	2.5539	9.3043	9.1374	2.5024	3.0556	10.1442	10.2946	1.7604	1.7581		12.3686	11.7679	11.6358
H30	7.2237	5.9839	8.5066	4.6942	9.7542	3.4742	11.0338	2.1691	12.2775	1.0876	7.3270	7.3270	6.1467	6.1467	8.6213	8.6213	4.8524	4.8524	9.8307	9.8307	3.7480	3.7480	11.1182	11.1182	2.4949	2.4949	13.1787	12.3686	12.3686		1.7604	1.7604
H31	6.5826	5.2021	7.6953	4.1932	9.0495	2.7793	10.2079	2.1568	11.5386	1.0885	6.7033	6.9291	5.0851	5.3792	7.8156	7.6161	4.7191	4.3809	9.1374	9.3043	2.5539	3.0984	10.2946	10.1442	3.0556	2.5024	12.3686	11.6358	11.7679	1.7604		1.7581
H32	6.5826	5.2021	7.6953	4.1932	9.0495	2.7793	10.2079	2.1568	11.5386	1.0885	6.9291	6.7033	5.3792	5.0851	7.6161	7.8156	4.3809	4.7191	9.3043	9.1374	3.0984	2.5539	10.1442	10.2946	2.5024	3.0556	12.3686	11.7679	11.6358	1.7604	1.7581

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.177		C1	C2	H13	109.240
C1	C2	H14	109.240		C1	C3	C5	113.179
C1	C3	H15	109.215		C1	C3	H16	109.215
C2	C1	C3	113.177		C2	C1	H11	109.240
C2	C1	H12	109.240		C2	C4	C6	113.179
C2	C4	H17	109.215		C2	C4	H18	109.215
C3	C1	H11	109.246		C3	C1	H12	109.246
C3	C5	C7	113.215		C3	C5	H19	109.227
C3	C5	H20	109.227		C4	C2	H13	109.246
C4	C2	H14	109.246		C4	C6	C8	113.215
C4	C6	H21	109.227		C4	C6	H22	109.227
C5	C3	H15	109.266		C5	C3	H16	109.266
C5	C7	C9	112.583		C5	C7	H23	109.001
C5	C7	H24	109.001		C6	C4	H17	109.266
C6	C4	H18	109.266		C6	C8	C10	112.583
C6	C8	H25	109.001		C6	C8	H26	109.001
C7	C5	H19	109.241		C7	C5	H20	109.241
C7	C9	H27	111.699		C7	C9	H28	110.645
C7	C9	H29	110.645		C8	C6	H21	109.241
C8	C6	H22	109.241		C8	C10	H30	111.699
C8	C10	H31	110.645		C8	C10	H32	110.645
C9	C7	H23	109.772		C9	C7	H24	109.772
C10	C8	H25	109.772		C10	C8	H26	109.772
H11	C1	H12	106.473		H13	C2	H14	106.473
H15	C3	H16	106.481		H17	C4	H18	106.481
H19	C5	H20	106.469		H21	C6	H22	106.469
H23	C7	H24	106.525		H25	C8	H26	106.525
H27	C9	H28	107.993		H27	C9	H29	107.993
H28	C9	H29	107.720		H30	C10	H31	107.993
H30	C10	H32	107.993		H31	C10	H32	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability