All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-393.142956
Energy at 298.15K
HF Energy	-391.541854
Nuclear repulsion energy	517.724173

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**

A	B	C
0.28402	0.00845	0.00833

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

Geometric Data calculated at QCISD/6-31+G**

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	-1.405	1.371	0.000
C4	1.405	-1.371	0.000
C5	-1.405	2.901	0.000
C6	1.405	-2.901	0.000
C7	-2.810	3.508	0.000
C8	2.810	-3.508	0.000
C9	-2.797	5.038	0.000
C10	2.797	-5.038	0.000
H11	0.549	1.126	0.878
H12	0.549	1.126	-0.878
H13	-0.549	-1.126	0.878
H14	-0.549	-1.126	-0.878
H15	-1.954	1.010	-0.878
H16	-1.954	1.010	0.878
H17	1.954	-1.010	-0.878
H18	1.954	-1.010	0.878
H19	-0.857	3.262	0.878
H20	-0.857	3.262	-0.878
H21	0.857	-3.262	0.878
H22	0.857	-3.262	-0.878
H23	-3.357	3.147	-0.877
H24	-3.357	3.147	0.877
H25	3.357	-3.147	-0.877
H26	3.357	-3.147	0.877
H27	-3.811	5.445	0.000
H28	-2.281	5.423	0.883
H29	-2.281	5.423	-0.883
H30	3.811	-5.445	0.000
H31	2.281	-5.423	0.883
H32	2.281	-5.423	-0.883

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		1.5303	1.5303	2.5568	2.5568	3.9263	3.9269	5.1144	5.1071	6.4421	1.0966	1.0966	2.1562	2.1562	2.1561	2.1561	2.7820	2.7820	2.7822	2.7822	4.2101	4.2101	4.2081	4.2081	5.2285	5.2285	6.0349	5.2605	5.2605	7.2857	6.6535	6.6535
C2	1.5303		2.5568	1.5303	3.9263	2.5568	5.1144	3.9269	6.4421	5.1071	2.1562	2.1562	1.0966	1.0966	2.7820	2.7820	2.1561	2.1561	4.2101	4.2101	2.7822	2.7822	5.2285	5.2285	4.2081	4.2081	7.2857	6.6535	6.6535	6.0349	5.2605	5.2605
C3	1.5303	2.5568		3.9264	1.5301	5.1136	2.5576	6.4477	3.9223	7.6639	2.1561	2.1561	2.7821	2.7821	1.0966	1.0966	4.2098	4.2098	2.1562	2.1562	5.2301	5.2301	2.7804	2.7804	6.6221	6.6221	4.7309	4.2381	4.2381	8.5824	7.7793	7.7793
C4	2.5568	1.5303	3.9264		5.1136	1.5301	6.4477	2.5576	7.6639	3.9223	2.7821	2.7821	2.1561	2.1561	4.2098	4.2098	1.0966	1.0966	5.2301	5.2301	2.1562	2.1562	6.6221	6.6221	2.7804	2.7804	8.5824	7.7793	7.7793	4.7309	4.2381	4.2381
C5	2.5568	3.9263	1.5301	5.1136		6.4470	1.5302	7.6711	2.5504	8.9827	2.7821	2.7821	4.2098	4.2098	2.1559	2.1559	5.2298	5.2298	1.0967	1.0967	6.6237	6.6237	2.1536	2.1536	7.7471	7.7471	3.5009	2.8114	2.8114	9.8416	9.1460	9.1460
C6	3.9263	2.5568	5.1136	1.5301	6.4470		7.6711	1.5302	8.9827	2.5504	4.2098	4.2098	2.7821	2.7821	5.2298	5.2298	2.1559	2.1559	6.6237	6.6237	1.0967	1.0967	7.7471	7.7471	2.1536	2.1536	9.8416	9.1460	9.1460	3.5009	2.8114	2.8114
C7	3.9269	5.1144	2.5576	6.4477	1.5302	7.6711		8.9896	1.5296	10.2215	4.2102	4.2102	5.2308	5.2308	2.7831	2.7831	6.6240	6.6240	2.1555	2.1555	7.7495	7.7495	1.0954	1.0954	9.1149	9.1149	2.1797	2.1733	2.1733	11.1349	10.3177	10.3177
C8	5.1144	3.9269	6.4477	2.5576	7.6711	1.5302	8.9896		10.2215	1.5296	5.2308	5.2308	4.2102	4.2102	6.6240	6.6240	2.7831	2.7831	7.7495	7.7495	2.1555	2.1555	9.1149	9.1149	1.0954	1.0954	11.1349	10.3177	10.3177	2.1797	2.1733	2.1733
C9	5.1071	6.4421	3.9223	7.6639	2.5504	8.9827	1.5296	10.2215		11.5249	5.2221	5.2221	6.6198	6.6198	4.2079	4.2079	7.7410	7.7410	2.7732	2.7732	9.1113	9.1113	2.1587	2.1587	10.2775	10.2775	1.0920	1.0928	1.0928	12.3916	11.6614	11.6614
C10	6.4421	5.1071	7.6639	3.9223	8.9827	2.5504	10.2215	1.5296	11.5249		6.6198	6.6198	5.2221	5.2221	7.7410	7.7410	4.2079	4.2079	9.1113	9.1113	2.7732	2.7732	10.2775	10.2775	2.1587	2.1587	12.3916	11.6614	11.6614	1.0920	1.0928	1.0928
H11	1.0966	2.1562	2.1561	2.7821	2.7821	4.2098	4.2102	5.2308	5.2221	6.6198		1.7567	2.5051	3.0596	3.0595	2.5049	3.1021	2.5568	2.5570	3.1022	4.3991	4.7368	4.7346	4.3970	5.4057	5.1126	6.1989	5.1445	5.4376	7.3882	6.7738	6.9990
H12	1.0966	2.1562	2.1561	2.7821	2.7821	4.2098	4.2102	5.2308	5.2221	6.6198	1.7567		3.0596	2.5051	2.5049	3.0595	2.5568	3.1021	3.1022	2.5570	4.7368	4.3991	4.3970	4.7346	5.1126	5.4057	6.1989	5.4376	5.1445	7.3882	6.9990	6.7738
H13	2.1562	1.0966	2.7821	2.1561	4.2098	2.7821	5.2308	4.2102	6.6198	5.2221	2.5051	3.0596		1.7567	3.1021	2.5568	3.0595	2.5049	4.3991	4.7368	2.5570	3.1022	5.4057	5.1126	4.7346	4.3970	7.3882	6.7738	6.9990	6.1989	5.1445	5.4376
H14	2.1562	1.0966	2.7821	2.1561	4.2098	2.7821	5.2308	4.2102	6.6198	5.2221	3.0596	2.5051	1.7567		2.5568	3.1021	2.5049	3.0595	4.7368	4.3991	3.1022	2.5570	5.1126	5.4057	4.3970	4.7346	7.3882	6.9990	6.7738	6.1989	5.4376	5.1445
H15	2.1561	2.7820	1.0966	4.2098	2.1559	5.2298	2.7831	6.6240	4.2079	7.7410	3.0595	2.5049	3.1021	2.5568		1.7567	4.3987	4.7365	3.0596	2.5051	5.4071	5.1138	2.5559	3.1008	6.7436	6.9685	4.8872	4.7622	4.4245	8.6985	7.9001	7.7013
H16	2.1561	2.7820	1.0966	4.2098	2.1559	5.2298	2.7831	6.6240	4.2079	7.7410	2.5049	3.0595	2.5568	3.1021	1.7567		4.7365	4.3987	2.5051	3.0596	5.1138	5.4071	3.1008	2.5559	6.9685	6.7436	4.8872	4.4245	4.7622	8.6985	7.7013	7.9001
H17	2.7820	2.1561	4.2098	1.0966	5.2298	2.1559	6.6240	2.7831	7.7410	4.2079	3.1021	2.5568	3.0595	2.5049	4.3987	4.7365		1.7567	5.4071	5.1138	3.0596	2.5051	6.7436	6.9685	2.5559	3.1008	8.6985	7.9001	7.7013	4.8872	4.7622	4.4245
H18	2.7820	2.1561	4.2098	1.0966	5.2298	2.1559	6.6240	2.7831	7.7410	4.2079	2.5568	3.1021	2.5049	3.0595	4.7365	4.3987	1.7567		5.1138	5.4071	2.5051	3.0596	6.9685	6.7436	3.1008	2.5559	8.6985	7.7013	7.9001	4.8872	4.4245	4.7622
H19	2.7822	4.2101	2.1562	5.2301	1.0967	6.6237	2.1555	7.7495	2.7732	9.1113	2.5570	3.1022	4.3991	4.7368	3.0596	2.5051	5.4071	5.1138		1.7564	6.7457	6.9707	3.0571	2.5027	7.8681	7.6697	3.7764	2.5875	3.1299	9.9179	9.2342	9.4006
H20	2.7822	4.2101	2.1562	5.2301	1.0967	6.6237	2.1555	7.7495	2.7732	9.1113	3.1022	2.5570	4.7368	4.3991	2.5051	3.0596	5.1138	5.4071	1.7564		6.9707	6.7457	2.5027	3.0571	7.6697	7.8681	3.7764	3.1299	2.5875	9.9179	9.4006	9.2342
H21	4.2101	2.7822	5.2301	2.1562	6.6237	1.0967	7.7495	2.1555	9.1113	2.7732	4.3991	4.7368	2.5570	3.1022	5.4071	5.1138	3.0596	2.5051	6.7457	6.9707		1.7564	7.8681	7.6697	3.0571	2.5027	9.9179	9.2342	9.4006	3.7764	2.5875	3.1299
H22	4.2101	2.7822	5.2301	2.1562	6.6237	1.0967	7.7495	2.1555	9.1113	2.7732	4.7368	4.3991	3.1022	2.5570	5.1138	5.4071	2.5051	3.0596	6.9707	6.7457	1.7564		7.6697	7.8681	2.5027	3.0571	9.9179	9.4006	9.2342	3.7764	3.1299	2.5875
H23	4.2081	5.2285	2.7804	6.6221	2.1536	7.7471	1.0954	9.1149	2.1587	10.2775	4.7346	4.3970	5.4057	5.1126	2.5559	3.1008	6.7436	6.9685	3.0571	2.5027	7.8681	7.6697		1.7549	9.2016	9.3675	2.5014	3.0718	2.5175	11.2227	10.4071	10.2572
H24	4.2081	5.2285	2.7804	6.6221	2.1536	7.7471	1.0954	9.1149	2.1587	10.2775	4.3970	4.7346	5.1126	5.4057	3.1008	2.5559	6.9685	6.7436	2.5027	3.0571	7.6697	7.8681	1.7549		9.3675	9.2016	2.5014	2.5175	3.0718	11.2227	10.2572	10.4071
H25	5.2285	4.2081	6.6221	2.7804	7.7471	2.1536	9.1149	1.0954	10.2775	2.1587	5.4057	5.1126	4.7346	4.3970	6.7436	6.9685	2.5559	3.1008	7.8681	7.6697	3.0571	2.5027	9.2016	9.3675		1.7549	11.2227	10.4071	10.2572	2.5014	3.0718	2.5175
H26	5.2285	4.2081	6.6221	2.7804	7.7471	2.1536	9.1149	1.0954	10.2775	2.1587	5.1126	5.4057	4.3970	4.7346	6.9685	6.7436	3.1008	2.5559	7.6697	7.8681	2.5027	3.0571	9.3675	9.2016	1.7549		11.2227	10.2572	10.4071	2.5014	2.5175	3.0718
H27	6.0349	7.2857	4.7309	8.5824	3.5009	9.8416	2.1797	11.1349	1.0920	12.3916	6.1989	6.1989	7.3882	7.3882	4.8872	4.8872	8.6985	8.6985	3.7764	3.7764	9.9179	9.9179	2.5014	2.5014	11.2227	11.2227		1.7666	1.7666	13.2914	12.4892	12.4892
H28	5.2605	6.6535	4.2381	7.7793	2.8114	9.1460	2.1733	10.3177	1.0928	11.6614	5.1445	5.4376	6.7738	6.9990	4.7622	4.4245	7.9001	7.7013	2.5875	3.1299	9.2342	9.4006	3.0718	2.5175	10.4071	10.2572	1.7666		1.7657	12.4892	11.7654	11.8972
H29	5.2605	6.6535	4.2381	7.7793	2.8114	9.1460	2.1733	10.3177	1.0928	11.6614	5.4376	5.1445	6.9990	6.7738	4.4245	4.7622	7.7013	7.9001	3.1299	2.5875	9.4006	9.2342	2.5175	3.0718	10.2572	10.4071	1.7666	1.7657		12.4892	11.8972	11.7654
H30	7.2857	6.0349	8.5824	4.7309	9.8416	3.5009	11.1349	2.1797	12.3916	1.0920	7.3882	7.3882	6.1989	6.1989	8.6985	8.6985	4.8872	4.8872	9.9179	9.9179	3.7764	3.7764	11.2227	11.2227	2.5014	2.5014	13.2914	12.4892	12.4892		1.7666	1.7666
H31	6.6535	5.2605	7.7793	4.2381	9.1460	2.8114	10.3177	2.1733	11.6614	1.0928	6.7738	6.9990	5.1445	5.4376	7.9001	7.7013	4.7622	4.4245	9.2342	9.4006	2.5875	3.1299	10.4071	10.2572	3.0718	2.5175	12.4892	11.7654	11.8972	1.7666		1.7657
H32	6.6535	5.2605	7.7793	4.2381	9.1460	2.8114	10.3177	2.1733	11.6614	1.0928	6.9990	6.7738	5.4376	5.1445	7.7013	7.9001	4.4245	4.7622	9.4006	9.2342	3.1299	2.5875	10.2572	10.4071	2.5175	3.0718	12.4892	11.8972	11.7654	1.7666	1.7657

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.312		C1	C2	H13	109.215
C1	C2	H14	109.215		C1	C3	C5	113.323
C1	C3	H15	109.210		C1	C3	H16	109.210
C2	C1	C3	113.312		C2	C1	H11	109.215
C2	C1	H12	109.215		C2	C4	C6	113.323
C2	C4	H17	109.210		C2	C4	H18	109.210
C3	C1	H11	109.212		C3	C1	H12	109.212
C3	C5	C7	113.385		C3	C5	H19	109.230
C3	C5	H20	109.230		C4	C2	H13	109.212
C4	C2	H14	109.212		C4	C6	C8	113.385
C4	C6	H21	109.230		C4	C6	H22	109.230
C5	C3	H15	109.210		C5	C3	H16	109.210
C5	C7	C9	112.923		C5	C7	H23	109.097
C5	C7	H24	109.097		C6	C4	H17	109.210
C6	C4	H18	109.210		C6	C8	C10	112.923
C6	C8	H25	109.097		C6	C8	H26	109.097
C7	C5	H19	109.173		C7	C5	H20	109.173
C7	C9	H27	111.401		C7	C9	H28	110.841
C7	C9	H29	110.841		C8	C6	H21	109.173
C8	C6	H22	109.173		C8	C10	H30	111.401
C8	C10	H31	110.841		C8	C10	H32	110.841
C9	C7	H23	109.531		C9	C7	H24	109.531
C10	C8	H25	109.531		C10	C8	H26	109.531
H11	C1	H12	106.445		H13	C2	H14	106.445
H15	C3	H16	106.449		H17	C4	H18	106.449
H19	C5	H20	106.415		H21	C6	H22	106.415
H23	C7	H24	106.454		H25	C8	H26	106.454
H27	C9	H28	107.920		H27	C9	H29	107.920
H28	C9	H29	107.772		H30	C10	H31	107.920
H30	C10	H32	107.920		H31	C10	H32	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability