All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-393.125145
Energy at 298.15K
HF Energy	-391.531751
Nuclear repulsion energy	515.111578

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 QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ

A	B	C
0.27961	0.00839	0.00828

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.768	0.000
C2	0.000	-0.768	0.000
C3	-1.410	1.375	0.000
C4	1.410	-1.375	0.000
C5	-1.410	2.910	0.000
C6	1.410	-2.910	0.000
C7	-2.819	3.520	0.000
C8	2.819	-3.520	0.000
C9	-2.807	5.054	0.000
C10	2.807	-5.054	0.000
H11	0.556	1.134	0.887
H12	0.556	1.134	-0.887
H13	-0.556	-1.134	0.887
H14	-0.556	-1.134	-0.887
H15	-1.966	1.009	-0.887
H16	-1.966	1.009	0.887
H17	1.966	-1.009	-0.887
H18	1.966	-1.009	0.887
H19	-0.853	3.277	0.887
H20	-0.853	3.277	-0.887
H21	0.853	-3.277	0.887
H22	0.853	-3.277	-0.887
H23	-3.374	3.152	-0.887
H24	-3.374	3.152	0.887
H25	3.374	-3.152	-0.887
H26	3.374	-3.152	0.887
H27	-3.832	5.467	0.000
H28	-2.284	5.445	0.893
H29	-2.284	5.445	-0.893
H30	3.832	-5.467	0.000
H31	2.284	-5.445	0.893
H32	2.284	-5.445	-0.893

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		1.5352	1.5352	2.5652	2.5650	3.9390	3.9396	5.1310	5.1237	6.4630	1.1094	1.1094	2.1706	2.1706	2.1706	2.1706	2.7947	2.7947	2.7949	2.7949	4.2276	4.2276	4.2259	4.2259	5.2477	5.2477	6.0637	5.2811	5.2811	7.3182	6.6790	6.6790
C2	1.5352		2.5652	1.5352	3.9390	2.5650	5.1310	3.9396	6.4630	5.1237	2.1706	2.1706	1.1094	1.1094	2.7947	2.7947	2.1706	2.1706	4.2276	4.2276	2.7949	2.7949	5.2477	5.2477	4.2259	4.2259	7.3182	6.6790	6.6790	6.0637	5.2811	5.2811
C3	1.5352	2.5652		3.9392	1.5350	5.1302	2.5658	6.4687	3.9350	7.6888	2.1707	2.1707	2.7948	2.7948	1.1094	1.1094	4.2275	4.2275	2.1709	2.1709	5.2490	5.2490	2.7933	2.7933	6.6463	6.6463	4.7549	4.2571	4.2571	8.6195	7.8075	7.8075
C4	2.5652	1.5352	3.9392		5.1302	1.5350	6.4687	2.5658	7.6888	3.9350	2.7948	2.7948	2.1707	2.1707	4.2275	4.2275	1.1094	1.1094	5.2490	5.2490	2.1709	2.1709	6.6463	6.6463	2.7933	2.7933	8.6195	7.8075	7.8075	4.7549	4.2571	4.2571
C5	2.5650	3.9390	1.5350	5.1302		6.4678	1.5353	7.6960	2.5587	9.0118	2.7947	2.7947	4.2273	4.2273	2.1706	2.1706	5.2487	5.2487	1.1096	1.1096	6.6476	6.6476	2.1686	2.1686	7.7737	7.7737	3.5218	2.8258	2.8258	9.8823	9.1789	9.1789
C6	3.9390	2.5650	5.1302	1.5350	6.4678		7.6960	1.5353	9.0118	2.5587	4.2273	4.2273	2.7947	2.7947	5.2487	5.2487	2.1706	2.1706	6.6476	6.6476	1.1096	1.1096	7.7737	7.7737	2.1686	2.1686	9.8823	9.1789	9.1789	3.5218	2.8258	2.8258
C7	3.9396	5.1310	2.5658	6.4687	1.5353	7.6960		9.0188	1.5346	10.2547	4.2278	4.2278	5.2496	5.2496	2.7958	2.7958	6.6480	6.6480	2.1705	2.1705	7.7759	7.7759	1.1086	1.1086	9.1465	9.1465	2.1952	2.1890	2.1890	11.1802	10.3537	10.3537
C8	5.1310	3.9396	6.4687	2.5658	7.6960	1.5353	9.0188		10.2547	1.5346	5.2496	5.2496	4.2278	4.2278	6.6480	6.6480	2.7958	2.7958	7.7759	7.7759	2.1705	2.1705	9.1465	9.1465	1.1086	1.1086	11.1802	10.3537	10.3537	2.1952	2.1890	2.1890
C9	5.1237	6.4630	3.9350	7.6888	2.5587	9.0118	1.5346	10.2547		11.5623	5.2411	5.2411	6.6437	6.6437	4.2255	4.2255	7.7674	7.7674	2.7861	2.7861	9.1426	9.1426	2.1735	2.1735	10.3120	10.3120	1.1051	1.1063	1.1063	12.4406	11.7022	11.7022
C10	6.4630	5.1237	7.6888	3.9350	9.0118	2.5587	10.2547	1.5346	11.5623		6.6437	6.6437	5.2411	5.2411	7.7674	7.7674	4.2255	4.2255	9.1426	9.1426	2.7861	2.7861	10.3120	10.3120	2.1735	2.1735	12.4406	11.7022	11.7022	1.1051	1.1063	1.1063
H11	1.1094	2.1706	2.1707	2.7948	2.7947	4.2273	4.2278	5.2496	5.2411	6.6437		1.7744	2.5257	3.0867	3.0868	2.5258	3.1189	2.5650	2.5652	3.1191	4.4205	4.7633	4.7615	4.4187	5.4274	5.1293	6.2309	5.1628	5.4610	7.4220	6.8016	7.0307
H12	1.1094	2.1706	2.1707	2.7948	2.7947	4.2273	4.2278	5.2496	5.2411	6.6437	1.7744		3.0867	2.5257	2.5258	3.0868	2.5650	3.1189	3.1191	2.5652	4.7633	4.4205	4.4187	4.7615	5.1293	5.4274	6.2309	5.4610	5.1628	7.4220	7.0307	6.8016
H13	2.1706	1.1094	2.7948	2.1707	4.2273	2.7947	5.2496	4.2278	6.6437	5.2411	2.5257	3.0867		1.7744	3.1189	2.5650	3.0868	2.5258	4.4205	4.7633	2.5652	3.1191	5.4274	5.1293	4.7615	4.4187	7.4220	6.8016	7.0307	6.2309	5.1628	5.4610
H14	2.1706	1.1094	2.7948	2.1707	4.2273	2.7947	5.2496	4.2278	6.6437	5.2411	3.0867	2.5257	1.7744		2.5650	3.1189	2.5258	3.0868	4.7633	4.4205	3.1191	2.5652	5.1293	5.4274	4.4187	4.7615	7.4220	7.0307	6.8016	6.2309	5.4610	5.1628
H15	2.1706	2.7947	1.1094	4.2275	2.1706	5.2487	2.7958	6.6480	4.2255	7.7674	3.0868	2.5258	3.1189	2.5650		1.7744	4.4202	4.7631	3.0871	2.5261	5.4284	5.1302	2.5643	3.1181	6.7704	6.9990	4.9134	4.7902	4.4472	8.7378	7.9302	7.7278
H16	2.1706	2.7947	1.1094	4.2275	2.1706	5.2487	2.7958	6.6480	4.2255	7.7674	2.5258	3.0868	2.5650	3.1189	1.7744		4.7631	4.4202	2.5261	3.0871	5.1302	5.4284	3.1181	2.5643	6.9990	6.7704	4.9134	4.4472	4.7902	8.7378	7.7278	7.9302
H17	2.7947	2.1706	4.2275	1.1094	5.2487	2.1706	6.6480	2.7958	7.7674	4.2255	3.1189	2.5650	3.0868	2.5258	4.4202	4.7631		1.7744	5.4284	5.1302	3.0871	2.5261	6.7704	6.9990	2.5643	3.1181	8.7378	7.9302	7.7278	4.9134	4.7902	4.4472
H18	2.7947	2.1706	4.2275	1.1094	5.2487	2.1706	6.6480	2.7958	7.7674	4.2255	2.5650	3.1189	2.5258	3.0868	4.7631	4.4202	1.7744		5.1302	5.4284	2.5261	3.0871	6.9990	6.7704	3.1181	2.5643	8.7378	7.7278	7.9302	4.9134	4.4472	4.7902
H19	2.7949	4.2276	2.1709	5.2490	1.1096	6.6476	2.1705	7.7759	2.7861	9.1426	2.5652	3.1191	4.4205	4.7633	3.0871	2.5261	5.4284	5.1302		1.7744	6.7722	7.0008	3.0850	2.5240	7.8964	7.6945	3.8022	2.5975	3.1490	9.9597	9.2688	9.4382
H20	2.7949	4.2276	2.1709	5.2490	1.1096	6.6476	2.1705	7.7759	2.7861	9.1426	3.1191	2.5652	4.7633	4.4205	2.5261	3.0871	5.1302	5.4284	1.7744		7.0008	6.7722	2.5240	3.0850	7.6945	7.8964	3.8022	3.1490	2.5975	9.9597	9.4382	9.2688
H21	4.2276	2.7949	5.2490	2.1709	6.6476	1.1096	7.7759	2.1705	9.1426	2.7861	4.4205	4.7633	2.5652	3.1191	5.4284	5.1302	3.0871	2.5261	6.7722	7.0008		1.7744	7.8964	7.6945	3.0850	2.5240	9.9597	9.2688	9.4382	3.8022	2.5975	3.1490
H22	4.2276	2.7949	5.2490	2.1709	6.6476	1.1096	7.7759	2.1705	9.1426	2.7861	4.7633	4.4205	3.1191	2.5652	5.1302	5.4284	2.5261	3.0871	7.0008	6.7722	1.7744		7.6945	7.8964	2.5240	3.0850	9.9597	9.4382	9.2688	3.8022	3.1490	2.5975
H23	4.2259	5.2477	2.7933	6.6463	2.1686	7.7737	1.1086	9.1465	2.1735	10.3120	4.7615	4.4187	5.4274	5.1293	2.5643	3.1181	6.7704	6.9990	3.0850	2.5240	7.8964	7.6945		1.7733	9.2353	9.4040	2.5207	3.1003	2.5387	11.2699	10.4448	10.2921
H24	4.2259	5.2477	2.7933	6.6463	2.1686	7.7737	1.1086	9.1465	2.1735	10.3120	4.4187	4.7615	5.1293	5.4274	3.1181	2.5643	6.9990	6.7704	2.5240	3.0850	7.6945	7.8964	1.7733		9.4040	9.2353	2.5207	2.5387	3.1003	11.2699	10.2921	10.4448
H25	5.2477	4.2259	6.6463	2.7933	7.7737	2.1686	9.1465	1.1086	10.3120	2.1735	5.4274	5.1293	4.7615	4.4187	6.7704	6.9990	2.5643	3.1181	7.8964	7.6945	3.0850	2.5240	9.2353	9.4040		1.7733	11.2699	10.4448	10.2921	2.5207	3.1003	2.5387
H26	5.2477	4.2259	6.6463	2.7933	7.7737	2.1686	9.1465	1.1086	10.3120	2.1735	5.1293	5.4274	4.4187	4.7615	6.9990	6.7704	3.1181	2.5643	7.6945	7.8964	2.5240	3.0850	9.4040	9.2353	1.7733		11.2699	10.2921	10.4448	2.5207	2.5387	3.1003
H27	6.0637	7.3182	4.7549	8.6195	3.5218	9.8823	2.1952	11.1802	1.1051	12.4406	6.2309	6.2309	7.4220	7.4220	4.9134	4.9134	8.7378	8.7378	3.8022	3.8022	9.9597	9.9597	2.5207	2.5207	11.2699	11.2699		1.7873	1.7873	13.3527	12.5409	12.5409
H28	5.2811	6.6790	4.2571	7.8075	2.8258	9.1789	2.1890	10.3537	1.1063	11.7022	5.1628	5.4610	6.8016	7.0307	4.7902	4.4472	7.9302	7.7278	2.5975	3.1490	9.2688	9.4382	3.1003	2.5387	10.4448	10.2921	1.7873		1.7859	12.5409	11.8090	11.9433
H29	5.2811	6.6790	4.2571	7.8075	2.8258	9.1789	2.1890	10.3537	1.1063	11.7022	5.4610	5.1628	7.0307	6.8016	4.4472	4.7902	7.7278	7.9302	3.1490	2.5975	9.4382	9.2688	2.5387	3.1003	10.2921	10.4448	1.7873	1.7859		12.5409	11.9433	11.8090
H30	7.3182	6.0637	8.6195	4.7549	9.8823	3.5218	11.1802	2.1952	12.4406	1.1051	7.4220	7.4220	6.2309	6.2309	8.7378	8.7378	4.9134	4.9134	9.9597	9.9597	3.8022	3.8022	11.2699	11.2699	2.5207	2.5207	13.3527	12.5409	12.5409		1.7873	1.7873
H31	6.6790	5.2811	7.8075	4.2571	9.1789	2.8258	10.3537	2.1890	11.7022	1.1063	6.8016	7.0307	5.1628	5.4610	7.9302	7.7278	4.7902	4.4472	9.2688	9.4382	2.5975	3.1490	10.4448	10.2921	3.1003	2.5387	12.5409	11.8090	11.9433	1.7873		1.7859
H32	6.6790	5.2811	7.8075	4.2571	9.1789	2.8258	10.3537	2.1890	11.7022	1.1063	7.0307	6.8016	5.4610	5.1628	7.7278	7.9302	4.4472	4.7902	9.4382	9.2688	3.1490	2.5975	10.2921	10.4448	2.5387	3.1003	12.5409	11.9433	11.8090	1.7873	1.7859

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.329		C1	C2	H13	109.263
C1	C2	H14	109.263		C1	C3	C5	113.324
C1	C3	H15	109.261		C1	C3	H16	109.261
C2	C1	C3	113.329		C2	C1	H11	109.263
C2	C1	H12	109.263		C2	C4	C6	113.324
C2	C4	H17	109.261		C2	C4	H18	109.261
C3	C1	H11	109.270		C3	C1	H12	109.270
C3	C5	C7	113.375		C3	C5	H19	109.283
C3	C5	H20	109.283		C4	C2	H13	109.270
C4	C2	H14	109.270		C4	C6	C8	113.375
C4	C6	H21	109.283		C4	C6	H22	109.283
C5	C3	H15	109.274		C5	C3	H16	109.274
C5	C7	C9	112.917		C5	C7	H23	109.158
C5	C7	H24	109.158		C6	C4	H17	109.274
C6	C4	H18	109.274		C6	C8	C10	112.917
C6	C8	H25	109.158		C6	C8	H26	109.158
C7	C5	H19	109.237		C7	C5	H20	109.237
C7	C9	H27	111.500		C7	C9	H28	110.926
C7	C9	H29	110.926		C8	C6	H21	109.237
C8	C6	H22	109.237		C8	C10	H30	111.500
C8	C10	H31	110.926		C8	C10	H32	110.926
C9	C7	H23	109.579		C9	C7	H24	109.579
C10	C8	H25	109.579		C10	C8	H26	109.579
H11	C1	H12	106.199		H13	C2	H14	106.199
H15	C3	H16	106.200		H17	C4	H18	106.200
H19	C5	H20	106.173		H21	C6	H22	106.173
H23	C7	H24	106.229		H25	C8	H26	106.229
H27	C9	H28	107.848		H27	C9	H29	107.848
H28	C9	H29	107.631		H30	C10	H31	107.848
H30	C10	H32	107.848		H31	C10	H32	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability