All results from a given calculation for C₁₀H₂₂ (Decane)

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

	hartrees
Energy at 0K	-393.902763
Energy at 298.15K
HF Energy	-393.397686
Nuclear repulsion energy	516.774138

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-pVDZ

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

A	B	C
0.28263	0.00843	0.00831

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.766	0.000
C2	-0.001	-0.766	0.000
C3	-1.403	1.375	0.000
C4	1.403	-1.375	0.000
C5	-1.403	2.906	0.000
C6	1.403	-2.906	0.000
C7	-2.808	3.514	0.000
C8	2.808	-3.514	0.000
C9	-2.798	5.045	0.000
C10	2.798	-5.045	0.000
H11	0.555	1.128	0.882
H12	0.555	1.128	-0.882
H13	-0.555	-1.128	0.882
H14	-0.555	-1.128	-0.882
H15	-1.956	1.012	-0.882
H16	-1.956	1.012	0.882
H17	1.956	-1.012	-0.882
H18	1.956	-1.012	0.882
H19	-0.850	3.270	0.882
H20	-0.850	3.270	-0.882
H21	0.850	-3.270	0.882
H22	0.850	-3.270	-0.882
H23	-3.359	3.150	-0.881
H24	-3.359	3.150	0.881
H25	3.359	-3.150	-0.881
H26	3.359	-3.150	0.881
H27	-3.817	5.454	0.000
H28	-2.279	5.435	0.888
H29	-2.279	5.435	-0.888
H30	3.817	-5.454	0.000
H31	2.279	-5.435	0.888
H32	2.279	-5.435	-0.888

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		1.5311	1.5311	2.5586	2.5601	3.9299	3.9306	5.1180	5.1136	6.4483	1.1023	1.1023	2.1614	2.1614	2.1611	2.1611	2.7852	2.7852	2.7880	2.7880	4.2166	4.2166	4.2137	4.2137	5.2326	5.2326	6.0468	5.2719	5.2719	7.2967	6.6651	6.6651
C2	1.5311		2.5586	1.5311	3.9299	2.5601	5.1180	3.9306	6.4483	5.1136	2.1614	2.1614	1.1023	1.1023	2.7852	2.7852	2.1611	2.1611	4.2166	4.2166	2.7880	2.7880	5.2326	5.2326	4.2137	4.2137	7.2967	6.6651	6.6651	6.0468	5.2719	5.2719
C3	1.5311	2.5586		3.9290	1.5308	5.1187	2.5594	6.4529	3.9260	7.6723	2.1616	2.1616	2.7858	2.7858	1.1024	1.1024	4.2142	4.2142	2.1616	2.1616	5.2371	5.2371	2.7843	2.7843	6.6279	6.6279	4.7398	4.2472	4.2472	8.5957	7.7926	7.7926
C4	2.5586	1.5311	3.9290		5.1187	1.5308	6.4529	2.5594	7.6723	3.9260	2.7858	2.7858	2.1616	2.1616	4.2142	4.2142	1.1024	1.1024	5.2371	5.2371	2.1616	2.1616	6.6279	6.6279	2.7843	2.7843	8.5957	7.7926	7.7926	4.7398	4.2472	4.2472
C5	2.5601	3.9299	1.5308	5.1187		6.4538	1.5312	7.6781	2.5536	8.9924	2.7881	2.7881	4.2151	4.2151	2.1611	2.1611	5.2356	5.2356	1.1025	1.1025	6.6326	6.6326	2.1593	2.1593	7.7541	7.7541	3.5101	2.8199	2.8199	9.8559	9.1607	9.1607
C6	3.9299	2.5601	5.1187	1.5308	6.4538		7.6781	1.5312	8.9924	2.5536	4.2151	4.2151	2.7881	2.7881	5.2356	5.2356	2.1611	2.1611	6.6326	6.6326	1.1025	1.1025	7.7541	7.7541	2.1593	2.1593	9.8559	9.1607	9.1607	3.5101	2.8199	2.8199
C7	3.9306	5.1180	2.5594	6.4529	1.5312	7.6781		8.9969	1.5308	10.2317	4.2172	4.2172	5.2347	5.2347	2.7866	2.7866	6.6304	6.6304	2.1614	2.1614	7.7577	7.7577	1.1014	1.1014	9.1226	9.1226	2.1865	2.1811	2.1811	11.1501	10.3324	10.3324
C8	5.1180	3.9306	6.4529	2.5594	7.6781	1.5312	8.9969		10.2317	1.5308	5.2347	5.2347	4.2172	4.2172	6.6304	6.6304	2.7866	2.7866	7.7577	7.7577	2.1614	2.1614	9.1226	9.1226	1.1014	1.1014	11.1501	10.3324	10.3324	2.1865	2.1811	2.1811
C9	5.1136	6.4483	3.9260	7.6723	2.5536	8.9924	1.5308	10.2317		11.5376	5.2310	5.2310	6.6264	6.6264	4.2132	4.2132	7.7500	7.7500	2.7790	2.7790	9.1223	9.1223	2.1642	2.1642	10.2877	10.2877	1.0984	1.0995	1.0995	12.4091	11.6788	11.6788
C10	6.4483	5.1136	7.6723	3.9260	8.9924	2.5536	10.2317	1.5308	11.5376		6.6264	6.6264	5.2310	5.2310	7.7500	7.7500	4.2132	4.2132	9.1223	9.1223	2.7790	2.7790	10.2877	10.2877	2.1642	2.1642	12.4091	11.6788	11.6788	1.0984	1.0995	1.0995
H11	1.1023	2.1614	2.1616	2.7858	2.7881	4.2151	4.2172	5.2347	5.2310	6.6264		1.7635	2.5138	3.0707	3.0707	2.5138	3.1066	2.5576	2.5616	3.1100	4.4072	4.7469	4.7453	4.4056	5.4100	5.1147	6.2137	5.1561	5.4513	7.3985	6.7854	7.0123
H12	1.1023	2.1614	2.1616	2.7858	2.7881	4.2151	4.2172	5.2347	5.2310	6.6264	1.7635		3.0707	2.5138	2.5138	3.0707	2.5576	3.1066	3.1100	2.5616	4.7469	4.4072	4.4056	4.7453	5.1147	5.4100	6.2137	5.4513	5.1561	7.3985	7.0123	6.7854
H13	2.1614	1.1023	2.7858	2.1616	4.2151	2.7881	5.2347	4.2172	6.6264	5.2310	2.5138	3.0707		1.7635	3.1066	2.5576	3.0707	2.5138	4.4072	4.7469	2.5616	3.1100	5.4100	5.1147	4.7453	4.4056	7.3985	6.7854	7.0123	6.2137	5.1561	5.4513
H14	2.1614	1.1023	2.7858	2.1616	4.2151	2.7881	5.2347	4.2172	6.6264	5.2310	3.0707	2.5138	1.7635		2.5576	3.1066	2.5138	3.0707	4.7469	4.4072	3.1100	2.5616	5.1147	5.4100	4.4056	4.7453	7.3985	7.0123	6.7854	6.2137	5.4513	5.1561
H15	2.1611	2.7852	1.1024	4.2142	2.1611	5.2356	2.7866	6.6304	4.2132	7.7500	3.0707	2.5138	3.1066	2.5576		1.7635	4.4047	4.7446	3.0709	2.5140	5.4145	5.1192	2.5571	3.1060	6.7507	6.9771	4.8962	4.7748	4.4348	8.7130	7.9140	7.7137
H16	2.1611	2.7852	1.1024	4.2142	2.1611	5.2356	2.7866	6.6304	4.2132	7.7500	2.5138	3.0707	2.5576	3.1066	1.7635		4.7446	4.4047	2.5140	3.0709	5.1192	5.4145	3.1060	2.5571	6.9771	6.7507	4.8962	4.4348	4.7748	8.7130	7.7137	7.9140
H17	2.7852	2.1611	4.2142	1.1024	5.2356	2.1611	6.6304	2.7866	7.7500	4.2132	3.1066	2.5576	3.0707	2.5138	4.4047	4.7446		1.7635	5.4145	5.1192	3.0709	2.5140	6.7507	6.9771	2.5571	3.1060	8.7130	7.9140	7.7137	4.8962	4.7748	4.4348
H18	2.7852	2.1611	4.2142	1.1024	5.2356	2.1611	6.6304	2.7866	7.7500	4.2132	2.5576	3.1066	2.5138	3.0707	4.7446	4.4047	1.7635		5.1192	5.4145	2.5140	3.0709	6.9771	6.7507	3.1060	2.5571	8.7130	7.7137	7.9140	4.8962	4.4348	4.7748
H19	2.7880	4.2166	2.1616	5.2371	1.1025	6.6326	2.1614	7.7577	2.7790	9.1223	2.5616	3.1100	4.4072	4.7469	3.0709	2.5140	5.4145	5.1192		1.7635	6.7566	6.9830	3.0689	2.5120	7.8762	7.6763	3.7885	2.5945	3.1404	9.9329	9.2500	9.4177
H20	2.7880	4.2166	2.1616	5.2371	1.1025	6.6326	2.1614	7.7577	2.7790	9.1223	3.1100	2.5616	4.7469	4.4072	2.5140	3.0709	5.1192	5.4145	1.7635		6.9830	6.7566	2.5120	3.0689	7.6763	7.8762	3.7885	3.1404	2.5945	9.9329	9.4177	9.2500
H21	4.2166	2.7880	5.2371	2.1616	6.6326	1.1025	7.7577	2.1614	9.1223	2.7790	4.4072	4.7469	2.5616	3.1100	5.4145	5.1192	3.0709	2.5140	6.7566	6.9830		1.7635	7.8762	7.6763	3.0689	2.5120	9.9329	9.2500	9.4177	3.7885	2.5945	3.1404
H22	4.2166	2.7880	5.2371	2.1616	6.6326	1.1025	7.7577	2.1614	9.1223	2.7790	4.7469	4.4072	3.1100	2.5616	5.1192	5.4145	2.5140	3.0709	6.9830	6.7566	1.7635		7.6763	7.8762	2.5120	3.0689	9.9329	9.4177	9.2500	3.7885	3.1404	2.5945
H23	4.2137	5.2326	2.7843	6.6279	2.1593	7.7541	1.1014	9.1226	2.1642	10.2877	4.7453	4.4056	5.4100	5.1147	2.5571	3.1060	6.7507	6.9771	3.0689	2.5120	7.8762	7.6763		1.7625	9.2098	9.3769	2.5092	3.0851	2.5276	11.2384	10.4220	10.2708
H24	4.2137	5.2326	2.7843	6.6279	2.1593	7.7541	1.1014	9.1226	2.1642	10.2877	4.4056	4.7453	5.1147	5.4100	3.1060	2.5571	6.9771	6.7507	2.5120	3.0689	7.6763	7.8762	1.7625		9.3769	9.2098	2.5092	2.5276	3.0851	11.2384	10.2708	10.4220
H25	5.2326	4.2137	6.6279	2.7843	7.7541	2.1593	9.1226	1.1014	10.2877	2.1642	5.4100	5.1147	4.7453	4.4056	6.7507	6.9771	2.5571	3.1060	7.8762	7.6763	3.0689	2.5120	9.2098	9.3769		1.7625	11.2384	10.4220	10.2708	2.5092	3.0851	2.5276
H26	5.2326	4.2137	6.6279	2.7843	7.7541	2.1593	9.1226	1.1014	10.2877	2.1642	5.1147	5.4100	4.4056	4.7453	6.9771	6.7507	3.1060	2.5571	7.6763	7.8762	2.5120	3.0689	9.3769	9.2098	1.7625		11.2384	10.2708	10.4220	2.5092	2.5276	3.0851
H27	6.0468	7.2967	4.7398	8.5957	3.5101	9.8559	2.1865	11.1501	1.0984	12.4091	6.2137	6.2137	7.3985	7.3985	4.8962	4.8962	8.7130	8.7130	3.7885	3.7885	9.9329	9.9329	2.5092	2.5092	11.2384	11.2384		1.7758	1.7758	13.3142	12.5110	12.5110
H28	5.2719	6.6651	4.2472	7.7926	2.8199	9.1607	2.1811	10.3324	1.0995	11.6788	5.1561	5.4513	6.7854	7.0123	4.7748	4.4348	7.9140	7.7137	2.5945	3.1404	9.2500	9.4177	3.0851	2.5276	10.4220	10.2708	1.7758		1.7753	12.5110	11.7871	11.9201
H29	5.2719	6.6651	4.2472	7.7926	2.8199	9.1607	2.1811	10.3324	1.0995	11.6788	5.4513	5.1561	7.0123	6.7854	4.4348	4.7748	7.7137	7.9140	3.1404	2.5945	9.4177	9.2500	2.5276	3.0851	10.2708	10.4220	1.7758	1.7753		12.5110	11.9201	11.7871
H30	7.2967	6.0468	8.5957	4.7398	9.8559	3.5101	11.1501	2.1865	12.4091	1.0984	7.3985	7.3985	6.2137	6.2137	8.7130	8.7130	4.8962	4.8962	9.9329	9.9329	3.7885	3.7885	11.2384	11.2384	2.5092	2.5092	13.3142	12.5110	12.5110		1.7758	1.7758
H31	6.6651	5.2719	7.7926	4.2472	9.1607	2.8199	10.3324	2.1811	11.6788	1.0995	6.7854	7.0123	5.1561	5.4513	7.9140	7.7137	4.7748	4.4348	9.2500	9.4177	2.5945	3.1404	10.4220	10.2708	3.0851	2.5276	12.5110	11.7871	11.9201	1.7758		1.7753
H32	6.6651	5.2719	7.7926	4.2472	9.1607	2.8199	10.3324	2.1811	11.6788	1.0995	7.0123	6.7854	5.4513	5.1561	7.7137	7.9140	4.4348	4.7748	9.4177	9.2500	3.1404	2.5945	10.2708	10.4220	2.5276	3.0851	12.5110	11.9201	11.7871	1.7758	1.7753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.351		C1	C2	H13	109.240
C1	C2	H14	109.240		C1	C3	C5	113.463
C1	C3	H15	109.213		C1	C3	H16	109.213
C2	C1	C3	113.351		C2	C1	H11	109.240
C2	C1	H12	109.240		C2	C4	C6	113.463
C2	C4	H17	109.213		C2	C4	H18	109.213
C3	C1	H11	109.260		C3	C1	H12	109.260
C3	C5	C7	113.411		C3	C5	H19	109.260
C3	C5	H20	109.260		C4	C2	H13	109.260
C4	C2	H14	109.260		C4	C6	C8	113.411
C4	C6	H21	109.260		C4	C6	H22	109.260
C5	C3	H15	109.232		C5	C3	H16	109.232
C5	C7	C9	113.017		C5	C7	H23	109.122
C5	C7	H24	109.122		C6	C4	H17	109.232
C6	C4	H18	109.232		C6	C8	C10	113.017
C6	C8	H25	109.122		C6	C8	H26	109.122
C7	C5	H19	109.222		C7	C5	H20	109.222
C7	C9	H27	111.471		C7	C9	H28	110.975
C7	C9	H29	110.975		C8	C6	H21	109.222
C8	C6	H22	109.222		C8	C10	H30	111.471
C8	C10	H31	110.975		C8	C10	H32	110.975
C9	C7	H23	109.534		C9	C7	H24	109.534
C10	C8	H25	109.534		C10	C8	H26	109.534
H11	C1	H12	106.245		H13	C2	H14	106.245
H15	C3	H16	106.234		H17	C4	H18	106.234
H19	C5	H20	106.212		H21	C6	H22	106.212
H23	C7	H24	106.290		H25	C8	H26	106.290
H27	C9	H28	107.793		H27	C9	H29	107.793
H28	C9	H29	107.668		H30	C10	H31	107.793
H30	C10	H32	107.793		H31	C10	H32	107.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability