All results from a given calculation for C₁₀H₂₂ (Decane)

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

	hartrees
Energy at 0K	-393.133198
Energy at 298.15K
HF Energy	-391.542003
Nuclear repulsion energy	517.987877

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/6-31+G**

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

A	B	C
0.28440	0.00846	0.00834

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

Geometric Data calculated at CCD/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	-1.404	1.371	0.000
C4	1.404	-1.371	0.000
C5	-1.404	2.900	0.000
C6	1.404	-2.900	0.000
C7	-2.808	3.507	0.000
C8	2.808	-3.507	0.000
C9	-2.796	5.036	0.000
C10	2.796	-5.036	0.000
H11	0.548	1.125	0.878
H12	0.548	1.125	-0.878
H13	-0.548	-1.125	0.878
H14	-0.548	-1.125	-0.878
H15	-1.952	1.010	-0.878
H16	-1.952	1.010	0.878
H17	1.952	-1.010	-0.878
H18	1.952	-1.010	0.878
H19	-0.856	3.261	0.878
H20	-0.856	3.261	-0.878
H21	0.856	-3.261	0.878
H22	0.856	-3.261	-0.878
H23	-3.355	3.146	-0.877
H24	-3.355	3.146	0.877
H25	3.355	-3.146	-0.877
H26	3.355	-3.146	0.877
H27	-3.809	5.442	0.000
H28	-2.280	5.420	0.882
H29	-2.280	5.420	-0.882
H30	3.809	-5.442	0.000
H31	2.280	-5.420	0.882
H32	2.280	-5.420	-0.882

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		1.5296	1.5296	2.5557	2.5557	3.9245	3.9251	5.1122	5.1049	6.4393	1.0958	1.0958	2.1549	2.1549	2.1548	2.1548	2.7807	2.7807	2.7809	2.7809	4.2082	4.2082	4.2062	4.2062	5.2262	5.2262	6.0319	5.2583	5.2583	7.2822	6.6506	6.6506
C2	1.5296		2.5557	1.5296	3.9245	2.5557	5.1122	3.9251	6.4393	5.1049	2.1549	2.1549	1.0958	1.0958	2.7807	2.7807	2.1548	2.1548	4.2082	4.2082	2.7809	2.7809	5.2262	5.2262	4.2062	4.2062	7.2822	6.6506	6.6506	6.0319	5.2583	5.2583
C3	1.5296	2.5557		3.9246	1.5293	5.1114	2.5565	6.4449	3.9206	7.6606	2.1548	2.1548	2.7808	2.7808	1.0958	1.0958	4.2079	4.2079	2.1549	2.1549	5.2278	5.2278	2.7791	2.7791	6.6192	6.6192	4.7284	4.2362	4.2362	8.5784	7.7761	7.7761
C4	2.5557	1.5296	3.9246		5.1114	1.5293	6.4449	2.5565	7.6606	3.9206	2.7808	2.7808	2.1548	2.1548	4.2079	4.2079	1.0958	1.0958	5.2278	5.2278	2.1549	2.1549	6.6192	6.6192	2.7791	2.7791	8.5784	7.7761	7.7761	4.7284	4.2362	4.2362
C5	2.5557	3.9245	1.5293	5.1114		6.4442	1.5294	7.6678	2.5493	8.9789	2.7807	2.7807	4.2078	4.2078	2.1546	2.1546	5.2275	5.2275	1.0959	1.0959	6.6208	6.6208	2.1524	2.1524	7.7438	7.7438	3.4991	2.8102	2.8102	9.8370	9.1421	9.1421
C6	3.9245	2.5557	5.1114	1.5293	6.4442		7.6678	1.5294	8.9789	2.5493	4.2078	4.2078	2.7807	2.7807	5.2275	5.2275	2.1546	2.1546	6.6208	6.6208	1.0959	1.0959	7.7438	7.7438	2.1524	2.1524	9.8370	9.1421	9.1421	3.4991	2.8102	2.8102
C7	3.9251	5.1122	2.5565	6.4449	1.5294	7.6678		8.9857	1.5288	10.2171	4.2082	4.2082	5.2285	5.2285	2.7817	2.7817	6.6211	6.6211	2.1543	2.1543	7.7461	7.7461	1.0946	1.0946	9.1109	9.1109	2.1784	2.1720	2.1720	11.1297	10.3133	10.3133
C8	5.1122	3.9251	6.4449	2.5565	7.6678	1.5294	8.9857		10.2171	1.5288	5.2285	5.2285	4.2082	4.2082	6.6211	6.6211	2.7817	2.7817	7.7461	7.7461	2.1543	2.1543	9.1109	9.1109	1.0946	1.0946	11.1297	10.3133	10.3133	2.1784	2.1720	2.1720
C9	5.1049	6.4393	3.9206	7.6606	2.5493	8.9789	1.5288	10.2171		11.5200	5.2199	5.2199	6.6169	6.6169	4.2059	4.2059	7.7377	7.7377	2.7719	2.7719	9.1074	9.1074	2.1573	2.1573	10.2731	10.2731	1.0912	1.0920	1.0920	12.3859	11.6565	11.6565
C10	6.4393	5.1049	7.6606	3.9206	8.9789	2.5493	10.2171	1.5288	11.5200		6.6169	6.6169	5.2199	5.2199	7.7377	7.7377	4.2059	4.2059	9.1074	9.1074	2.7719	2.7719	10.2731	10.2731	2.1573	2.1573	12.3859	11.6565	11.6565	1.0912	1.0920	1.0920
H11	1.0958	2.1549	2.1548	2.7808	2.7807	4.2078	4.2082	5.2285	5.2199	6.6169		1.7553	2.5036	3.0576	3.0576	2.5035	3.1005	2.5557	2.5560	3.1006	4.3970	4.7344	4.7321	4.3949	5.4032	5.1104	6.1958	5.1424	5.4353	7.3845	6.7708	6.9957
H12	1.0958	2.1549	2.1548	2.7808	2.7807	4.2078	4.2082	5.2285	5.2199	6.6169	1.7553		3.0576	2.5036	2.5035	3.0576	2.5557	3.1005	3.1006	2.5560	4.7344	4.3970	4.3949	4.7321	5.1104	5.4032	6.1958	5.4353	5.1424	7.3845	6.9957	6.7708
H13	2.1549	1.0958	2.7808	2.1548	4.2078	2.7807	5.2285	4.2082	6.6169	5.2199	2.5036	3.0576		1.7553	3.1005	2.5557	3.0576	2.5035	4.3970	4.7344	2.5560	3.1006	5.4032	5.1104	4.7321	4.3949	7.3845	6.7708	6.9957	6.1958	5.1424	5.4353
H14	2.1549	1.0958	2.7808	2.1548	4.2078	2.7807	5.2285	4.2082	6.6169	5.2199	3.0576	2.5036	1.7553		2.5557	3.1005	2.5035	3.0576	4.7344	4.3970	3.1006	2.5560	5.1104	5.4032	4.3949	4.7321	7.3845	6.9957	6.7708	6.1958	5.4353	5.1424
H15	2.1548	2.7807	1.0958	4.2079	2.1546	5.2275	2.7817	6.6211	4.2059	7.7377	3.0576	2.5035	3.1005	2.5557		1.7554	4.3966	4.7340	3.0576	2.5036	5.4046	5.1117	2.5548	3.0992	6.7406	6.9652	4.8846	4.7597	4.4224	8.6944	7.8967	7.6981
H16	2.1548	2.7807	1.0958	4.2079	2.1546	5.2275	2.7817	6.6211	4.2059	7.7377	2.5035	3.0576	2.5557	3.1005	1.7554		4.7340	4.3966	2.5036	3.0576	5.1117	5.4046	3.0992	2.5548	6.9652	6.7406	4.8846	4.4224	4.7597	8.6944	7.6981	7.8967
H17	2.7807	2.1548	4.2079	1.0958	5.2275	2.1546	6.6211	2.7817	7.7377	4.2059	3.1005	2.5557	3.0576	2.5035	4.3966	4.7340		1.7554	5.4046	5.1117	3.0576	2.5036	6.7406	6.9652	2.5548	3.0992	8.6944	7.8967	7.6981	4.8846	4.7597	4.4224
H18	2.7807	2.1548	4.2079	1.0958	5.2275	2.1546	6.6211	2.7817	7.7377	4.2059	2.5557	3.1005	2.5035	3.0576	4.7340	4.3966	1.7554		5.1117	5.4046	2.5036	3.0576	6.9652	6.7406	3.0992	2.5548	8.6944	7.6981	7.8967	4.8846	4.4224	4.7597
H19	2.7809	4.2082	2.1549	5.2278	1.0959	6.6208	2.1543	7.7461	2.7719	9.1074	2.5560	3.1006	4.3970	4.7344	3.0576	2.5036	5.4046	5.1117		1.7551	6.7428	6.9674	3.0551	2.5012	7.8646	7.6664	3.7743	2.5865	3.1284	9.9132	9.2302	9.3965
H20	2.7809	4.2082	2.1549	5.2278	1.0959	6.6208	2.1543	7.7461	2.7719	9.1074	3.1006	2.5560	4.7344	4.3970	2.5036	3.0576	5.1117	5.4046	1.7551		6.9674	6.7428	2.5012	3.0551	7.6664	7.8646	3.7743	3.1284	2.5865	9.9132	9.3965	9.2302
H21	4.2082	2.7809	5.2278	2.1549	6.6208	1.0959	7.7461	2.1543	9.1074	2.7719	4.3970	4.7344	2.5560	3.1006	5.4046	5.1117	3.0576	2.5036	6.7428	6.9674		1.7551	7.8646	7.6664	3.0551	2.5012	9.9132	9.2302	9.3965	3.7743	2.5865	3.1284
H22	4.2082	2.7809	5.2278	2.1549	6.6208	1.0959	7.7461	2.1543	9.1074	2.7719	4.7344	4.3970	3.1006	2.5560	5.1117	5.4046	2.5036	3.0576	6.9674	6.7428	1.7551		7.6664	7.8646	2.5012	3.0551	9.9132	9.3965	9.2302	3.7743	3.1284	2.5865
H23	4.2062	5.2262	2.7791	6.6192	2.1524	7.7438	1.0946	9.1109	2.1573	10.2731	4.7321	4.3949	5.4032	5.1104	2.5548	3.0992	6.7406	6.9652	3.0551	2.5012	7.8646	7.6664		1.7535	9.1976	9.3632	2.4997	3.0698	2.5159	11.2175	10.4027	10.2529
H24	4.2062	5.2262	2.7791	6.6192	2.1524	7.7438	1.0946	9.1109	2.1573	10.2731	4.3949	4.7321	5.1104	5.4032	3.0992	2.5548	6.9652	6.7406	2.5012	3.0551	7.6664	7.8646	1.7535		9.3632	9.1976	2.4997	2.5159	3.0698	11.2175	10.2529	10.4027
H25	5.2262	4.2062	6.6192	2.7791	7.7438	2.1524	9.1109	1.0946	10.2731	2.1573	5.4032	5.1104	4.7321	4.3949	6.7406	6.9652	2.5548	3.0992	7.8646	7.6664	3.0551	2.5012	9.1976	9.3632		1.7535	11.2175	10.4027	10.2529	2.4997	3.0698	2.5159
H26	5.2262	4.2062	6.6192	2.7791	7.7438	2.1524	9.1109	1.0946	10.2731	2.1573	5.1104	5.4032	4.3949	4.7321	6.9652	6.7406	3.0992	2.5548	7.6664	7.8646	2.5012	3.0551	9.3632	9.1976	1.7535		11.2175	10.2529	10.4027	2.4997	2.5159	3.0698
H27	6.0319	7.2822	4.7284	8.5784	3.4991	9.8370	2.1784	11.1297	1.0912	12.3859	6.1958	6.1958	7.3845	7.3845	4.8846	4.8846	8.6944	8.6944	3.7743	3.7743	9.9132	9.9132	2.4997	2.4997	11.2175	11.2175		1.7654	1.7654	13.2850	12.4836	12.4836
H28	5.2583	6.6506	4.2362	7.7761	2.8102	9.1421	2.1720	10.3133	1.0920	11.6565	5.1424	5.4353	6.7708	6.9957	4.7597	4.4224	7.8967	7.6981	2.5865	3.1284	9.2302	9.3965	3.0698	2.5159	10.4027	10.2529	1.7654		1.7644	12.4836	11.7604	11.8921
H29	5.2583	6.6506	4.2362	7.7761	2.8102	9.1421	2.1720	10.3133	1.0920	11.6565	5.4353	5.1424	6.9957	6.7708	4.4224	4.7597	7.6981	7.8967	3.1284	2.5865	9.3965	9.2302	2.5159	3.0698	10.2529	10.4027	1.7654	1.7644		12.4836	11.8921	11.7604
H30	7.2822	6.0319	8.5784	4.7284	9.8370	3.4991	11.1297	2.1784	12.3859	1.0912	7.3845	7.3845	6.1958	6.1958	8.6944	8.6944	4.8846	4.8846	9.9132	9.9132	3.7743	3.7743	11.2175	11.2175	2.4997	2.4997	13.2850	12.4836	12.4836		1.7654	1.7654
H31	6.6506	5.2583	7.7761	4.2362	9.1421	2.8102	10.3133	2.1720	11.6565	1.0920	6.7708	6.9957	5.1424	5.4353	7.8967	7.6981	4.7597	4.4224	9.2302	9.3965	2.5865	3.1284	10.4027	10.2529	3.0698	2.5159	12.4836	11.7604	11.8921	1.7654		1.7644
H32	6.6506	5.2583	7.7761	4.2362	9.1421	2.8102	10.3133	2.1720	11.6565	1.0920	6.9957	6.7708	5.4353	5.1424	7.6981	7.8967	4.4224	4.7597	9.3965	9.2302	3.1284	2.5865	10.2529	10.4027	2.5159	3.0698	12.4836	11.8921	11.7604	1.7654	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.323		C1	C2	H13	109.214
C1	C2	H14	109.214		C1	C3	C5	113.334
C1	C3	H15	109.209		C1	C3	H16	109.209
C2	C1	C3	113.323		C2	C1	H11	109.214
C2	C1	H12	109.214		C2	C4	C6	113.334
C2	C4	H17	109.209		C2	C4	H18	109.209
C3	C1	H11	109.211		C3	C1	H12	109.211
C3	C5	C7	113.395		C3	C5	H19	109.229
C3	C5	H20	109.229		C4	C2	H13	109.211
C4	C2	H14	109.211		C4	C6	C8	113.395
C4	C6	H21	109.229		C4	C6	H22	109.229
C5	C3	H15	109.208		C5	C3	H16	109.208
C5	C7	C9	112.936		C5	C7	H23	109.096
C5	C7	H24	109.096		C6	C4	H17	109.208
C6	C4	H18	109.208		C6	C8	C10	112.936
C6	C8	H25	109.096		C6	C8	H26	109.096
C7	C5	H19	109.171		C7	C5	H20	109.171
C7	C9	H27	111.397		C7	C9	H28	110.841
C7	C9	H29	110.841		C8	C6	H21	109.171
C8	C6	H22	109.171		C8	C10	H30	111.397
C8	C10	H31	110.841		C8	C10	H32	110.841
C9	C7	H23	109.527		C9	C7	H24	109.527
C10	C8	H25	109.527		C10	C8	H26	109.527
H11	C1	H12	106.438		H13	C2	H14	106.438
H15	C3	H16	106.442		H17	C4	H18	106.442
H19	C5	H20	106.408		H21	C6	H22	106.408
H23	C7	H24	106.449		H25	C8	H26	106.449
H27	C9	H28	107.920		H27	C9	H29	107.920
H28	C9	H29	107.775		H30	C10	H31	107.920
H30	C10	H32	107.920		H31	C10	H32	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability