All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-394.140877
Energy at 298.15K
HF Energy	-393.503357
Nuclear repulsion energy	519.390779

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 B2PLYP=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.28626	0.00850	0.00838

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.396	1.371	0.000
C4	1.396	-1.371	0.000
C5	-1.396	2.895	0.000
C6	1.396	-2.895	0.000
C7	-2.794	3.502	0.000
C8	2.794	-3.502	0.000
C9	-2.782	5.026	0.000
C10	2.782	-5.026	0.000
H11	0.551	1.121	0.874
H12	0.551	1.121	-0.874
H13	-0.551	-1.121	0.874
H14	-0.551	-1.121	-0.874
H15	-1.945	1.011	-0.874
H16	-1.945	1.011	0.874
H17	1.945	-1.011	-0.874
H18	1.945	-1.011	0.874
H19	-0.847	3.256	0.874
H20	-0.847	3.256	-0.874
H21	0.847	-3.256	0.874
H22	0.847	-3.256	-0.874
H23	-3.341	3.141	-0.874
H24	-3.341	3.141	0.874
H25	3.341	-3.141	-0.874
H26	3.341	-3.141	0.874
H27	-3.791	5.435	0.000
H28	-2.266	5.412	0.880
H29	-2.266	5.412	-0.880
H30	3.791	-5.435	0.000
H31	2.266	-5.412	0.880
H32	2.266	-5.412	-0.880

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		1.5244	1.5244	2.5482	2.5499	3.9139	3.9147	5.0975	5.0919	6.4213	1.0935	1.0935	2.1491	2.1491	2.1487	2.1487	2.7722	2.7722	2.7755	2.7755	4.1981	4.1981	4.1949	4.1949	5.2107	5.2107	6.0182	5.2471	5.2471	7.2639	6.6345	6.6345
C2	1.5244		2.5482	1.5244	3.9139	2.5499	5.0975	3.9147	6.4213	5.0919	2.1491	2.1491	1.0935	1.0935	2.7722	2.7722	2.1487	2.1487	4.1981	4.1981	2.7755	2.7755	5.2107	5.2107	4.1949	4.1949	7.2639	6.6345	6.6345	6.0182	5.2471	5.2471
C3	1.5244	2.5482		3.9129	1.5242	5.0981	2.5492	6.4268	3.9092	7.6401	2.1492	2.1492	2.7728	2.7728	1.0935	1.0935	4.1952	4.1952	2.1493	2.1493	5.2155	5.2155	2.7715	2.7715	6.6001	6.6001	4.7174	4.2261	4.2261	8.5570	7.7578	7.7578
C4	2.5482	1.5244	3.9129		5.0981	1.5242	6.4268	2.5492	7.6401	3.9092	2.7728	2.7728	2.1492	2.1492	4.1952	4.1952	1.0935	1.0935	5.2155	5.2155	2.1493	2.1493	6.6001	6.6001	2.7715	2.7715	8.5570	7.7578	7.7578	4.7174	4.2261	4.2261
C5	2.5499	3.9139	1.5242	5.0981		6.4278	1.5244	7.6473	2.5420	8.9552	2.7752	2.7752	4.1963	4.1963	2.1487	2.1487	5.2136	5.2136	1.0937	1.0937	6.6051	6.6051	2.1467	2.1467	7.7225	7.7225	3.4911	2.8043	2.8043	9.8128	9.1204	9.1204
C6	3.9139	2.5499	5.0981	1.5242	6.4278		7.6473	1.5244	8.9552	2.5420	4.1963	4.1963	2.7752	2.7752	5.2136	5.2136	2.1487	2.1487	6.6051	6.6051	1.0937	1.0937	7.7225	7.7225	2.1467	2.1467	9.8128	9.1204	9.1204	3.4911	2.8043	2.8043
C7	3.9147	5.0975	2.5492	6.4268	1.5244	7.6473		8.9607	1.5239	10.1894	4.1983	4.1983	5.2128	5.2128	2.7737	2.7737	6.6025	6.6025	2.1485	2.1485	7.7263	7.7263	1.0923	1.0923	9.0852	9.0852	2.1746	2.1676	2.1676	11.1013	10.2876	10.2876
C8	5.0975	3.9147	6.4268	2.5492	7.6473	1.5244	8.9607		10.1894	1.5239	5.2128	5.2128	4.1983	4.1983	6.6025	6.6025	2.7737	2.7737	7.7263	7.7263	2.1485	2.1485	9.0852	9.0852	1.0923	1.0923	11.1013	10.2876	10.2876	2.1746	2.1676	2.1676
C9	5.0919	6.4213	3.9092	7.6401	2.5420	8.9552	1.5239	10.1894		11.4890	5.2076	5.2076	6.5978	6.5978	4.1939	4.1939	7.7168	7.7168	2.7641	2.7641	9.0842	9.0842	2.1519	2.1519	10.2447	10.2447	1.0890	1.0900	1.0900	12.3545	11.6274	11.6274
C10	6.4213	5.0919	7.6401	3.9092	8.9552	2.5420	10.1894	1.5239	11.4890		6.5978	6.5978	5.2076	5.2076	7.7168	7.7168	4.1939	4.1939	9.0842	9.0842	2.7641	2.7641	10.2447	10.2447	2.1519	2.1519	12.3545	11.6274	11.6274	1.0890	1.0900	1.0900
H11	1.0935	2.1491	2.1492	2.7728	2.7752	4.1963	4.1983	5.2128	5.2076	6.5978		1.7488	2.4992	3.0503	3.0501	2.4990	3.0898	2.5473	2.5518	3.0935	4.3872	4.7229	4.7209	4.3854	5.3859	5.0943	6.1827	5.1325	5.4239	7.3652	6.7543	6.9783
H12	1.0935	2.1491	2.1492	2.7728	2.7752	4.1963	4.1983	5.2128	5.2076	6.5978	1.7488		3.0503	2.4992	2.4990	3.0501	2.5473	3.0898	3.0935	2.5518	4.7229	4.3872	4.3854	4.7209	5.0943	5.3859	6.1827	5.4239	5.1325	7.3652	6.9783	6.7543
H13	2.1491	1.0935	2.7728	2.1492	4.1963	2.7752	5.2128	4.1983	6.5978	5.2076	2.4992	3.0503		1.7488	3.0898	2.5473	3.0501	2.4990	4.3872	4.7229	2.5518	3.0935	5.3859	5.0943	4.7209	4.3854	7.3652	6.7543	6.9783	6.1827	5.1325	5.4239
H14	2.1491	1.0935	2.7728	2.1492	4.1963	2.7752	5.2128	4.1983	6.5978	5.2076	3.0503	2.4992	1.7488		2.5473	3.0898	2.4990	3.0501	4.7229	4.3872	3.0935	2.5518	5.0943	5.3859	4.3854	4.7209	7.3652	6.9783	6.7543	6.1827	5.4239	5.1325
H15	2.1487	2.7722	1.0935	4.1952	2.1487	5.2136	2.7737	6.6025	4.1939	7.7168	3.0501	2.4990	3.0898	2.5473		1.7487	4.3842	4.7201	3.0504	2.4994	5.3906	5.0990	2.5471	3.0892	6.7219	6.9455	4.8730	4.7485	4.4127	8.6726	7.8775	7.6798
H16	2.1487	2.7722	1.0935	4.1952	2.1487	5.2136	2.7737	6.6025	4.1939	7.7168	2.4990	3.0501	2.5473	3.0898	1.7487		4.7201	4.3842	2.4994	3.0504	5.0990	5.3906	3.0892	2.5471	6.9455	6.7219	4.8730	4.4127	4.7485	8.6726	7.6798	7.8775
H17	2.7722	2.1487	4.1952	1.0935	5.2136	2.1487	6.6025	2.7737	7.7168	4.1939	3.0898	2.5473	3.0501	2.4990	4.3842	4.7201		1.7487	5.3906	5.0990	3.0504	2.4994	6.7219	6.9455	2.5471	3.0892	8.6726	7.8775	7.6798	4.8730	4.7485	4.4127
H18	2.7722	2.1487	4.1952	1.0935	5.2136	2.1487	6.6025	2.7737	7.7168	4.1939	2.5473	3.0898	2.4990	3.0501	4.7201	4.3842	1.7487		5.0990	5.3906	2.4994	3.0504	6.9455	6.7219	3.0892	2.5471	8.6726	7.6798	7.8775	4.8730	4.4127	4.7485
H19	2.7755	4.1981	2.1493	5.2155	1.0937	6.6051	2.1485	7.7263	2.7641	9.0842	2.5518	3.0935	4.3872	4.7229	3.0504	2.4994	5.3906	5.0990		1.7488	6.7285	6.9520	3.0479	2.4968	7.8434	7.6461	3.7655	2.5807	3.1204	9.8897	9.2096	9.3751
H20	2.7755	4.1981	2.1493	5.2155	1.0937	6.6051	2.1485	7.7263	2.7641	9.0842	3.0935	2.5518	4.7229	4.3872	2.4994	3.0504	5.0990	5.3906	1.7488		6.9520	6.7285	2.4968	3.0479	7.6461	7.8434	3.7655	3.1204	2.5807	9.8897	9.3751	9.2096
H21	4.1981	2.7755	5.2155	2.1493	6.6051	1.0937	7.7263	2.1485	9.0842	2.7641	4.3872	4.7229	2.5518	3.0935	5.3906	5.0990	3.0504	2.4994	6.7285	6.9520		1.7488	7.8434	7.6461	3.0479	2.4968	9.8897	9.2096	9.3751	3.7655	2.5807	3.1204
H22	4.1981	2.7755	5.2155	2.1493	6.6051	1.0937	7.7263	2.1485	9.0842	2.7641	4.7229	4.3872	3.0935	2.5518	5.0990	5.3906	2.4994	3.0504	6.9520	6.7285	1.7488		7.6461	7.8434	2.4968	3.0479	9.8897	9.3751	9.2096	3.7655	3.1204	2.5807
H23	4.1949	5.2107	2.7715	6.6001	2.1467	7.7225	1.0923	9.0852	2.1519	10.2447	4.7209	4.3854	5.3859	5.0943	2.5471	3.0892	6.7219	6.9455	3.0479	2.4968	7.8434	7.6461		1.7473	9.1717	9.3367	2.4956	3.0638	2.5125	11.1883	10.3760	10.2268
H24	4.1949	5.2107	2.7715	6.6001	2.1467	7.7225	1.0923	9.0852	2.1519	10.2447	4.3854	4.7209	5.0943	5.3859	3.0892	2.5471	6.9455	6.7219	2.4968	3.0479	7.6461	7.8434	1.7473		9.3367	9.1717	2.4956	2.5125	3.0638	11.1883	10.2268	10.3760
H25	5.2107	4.1949	6.6001	2.7715	7.7225	2.1467	9.0852	1.0923	10.2447	2.1519	5.3859	5.0943	4.7209	4.3854	6.7219	6.9455	2.5471	3.0892	7.8434	7.6461	3.0479	2.4968	9.1717	9.3367		1.7473	11.1883	10.3760	10.2268	2.4956	3.0638	2.5125
H26	5.2107	4.1949	6.6001	2.7715	7.7225	2.1467	9.0852	1.0923	10.2447	2.1519	5.0943	5.3859	4.3854	4.7209	6.9455	6.7219	3.0892	2.5471	7.6461	7.8434	2.4968	3.0479	9.3367	9.1717	1.7473		11.1883	10.2268	10.3760	2.4956	2.5125	3.0638
H27	6.0182	7.2639	4.7174	8.5570	3.4911	9.8128	2.1746	11.1013	1.0890	12.3545	6.1827	6.1827	7.3652	7.3652	4.8730	4.8730	8.6726	8.6726	3.7655	3.7655	9.8897	9.8897	2.4956	2.4956	11.1883	11.1883		1.7606	1.7606	13.2529	12.4542	12.4542
H28	5.2471	6.6345	4.2261	7.7578	2.8043	9.1204	2.1676	10.2876	1.0900	11.6274	5.1325	5.4239	6.7543	6.9783	4.7485	4.4127	7.8775	7.6798	2.5807	3.1204	9.2096	9.3751	3.0638	2.5125	10.3760	10.2268	1.7606		1.7591	12.4542	11.7337	11.8648
H29	5.2471	6.6345	4.2261	7.7578	2.8043	9.1204	2.1676	10.2876	1.0900	11.6274	5.4239	5.1325	6.9783	6.7543	4.4127	4.7485	7.6798	7.8775	3.1204	2.5807	9.3751	9.2096	2.5125	3.0638	10.2268	10.3760	1.7606	1.7591		12.4542	11.8648	11.7337
H30	7.2639	6.0182	8.5570	4.7174	9.8128	3.4911	11.1013	2.1746	12.3545	1.0890	7.3652	7.3652	6.1827	6.1827	8.6726	8.6726	4.8730	4.8730	9.8897	9.8897	3.7655	3.7655	11.1883	11.1883	2.4956	2.4956	13.2529	12.4542	12.4542		1.7606	1.7606
H31	6.6345	5.2471	7.7578	4.2261	9.1204	2.8043	10.2876	2.1676	11.6274	1.0900	6.7543	6.9783	5.1325	5.4239	7.8775	7.6798	4.7485	4.4127	9.2096	9.3751	2.5807	3.1204	10.3760	10.2268	3.0638	2.5125	12.4542	11.7337	11.8648	1.7606		1.7591
H32	6.6345	5.2471	7.7578	4.2261	9.1204	2.8043	10.2876	2.1676	11.6274	1.0900	6.9783	6.7543	5.4239	5.1325	7.6798	7.8775	4.4127	4.7485	9.3751	9.2096	3.1204	2.5807	10.2268	10.3760	2.5125	3.0638	12.4542	11.8648	11.7337	1.7606	1.7591

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.399		C1	C2	H13	109.243
C1	C2	H14	109.243		C1	C3	C5	113.524
C1	C3	H15	109.213		C1	C3	H16	109.213
C2	C1	C3	113.399		C2	C1	H11	109.243
C2	C1	H12	109.243		C2	C4	C6	113.524
C2	C4	H17	109.213		C2	C4	H18	109.213
C3	C1	H11	109.254		C3	C1	H12	109.254
C3	C5	C7	113.480		C3	C5	H19	109.270
C3	C5	H20	109.270		C4	C2	H13	109.254
C4	C2	H14	109.254		C4	C6	C8	113.480
C4	C6	H21	109.270		C4	C6	H22	109.270
C5	C3	H15	109.226		C5	C3	H16	109.226
C5	C7	C9	113.004		C5	C7	H23	109.124
C5	C7	H24	109.124		C6	C4	H17	109.226
C6	C4	H18	109.226		C6	C8	C10	113.004
C6	C8	H25	109.124		C6	C8	H26	109.124
C7	C5	H19	109.195		C7	C5	H20	109.195
C7	C9	H27	111.576		C7	C9	H28	110.951
C7	C9	H29	110.951		C8	C6	H21	109.195
C8	C6	H22	109.195		C8	C10	H30	111.576
C8	C10	H31	110.951		C8	C10	H32	110.951
C9	C7	H23	109.568		C9	C7	H24	109.568
C10	C8	H25	109.568		C10	C8	H26	109.568
H11	C1	H12	106.196		H13	C2	H14	106.196
H15	C3	H16	106.177		H17	C4	H18	106.177
H19	C5	H20	106.171		H21	C6	H22	106.171
H23	C7	H24	106.224		H25	C8	H26	106.224
H27	C9	H28	107.801		H27	C9	H29	107.801
H28	C9	H29	107.589		H30	C10	H31	107.801
H30	C10	H32	107.801		H31	C10	H32	107.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability