All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-391.535401
Energy at 298.15K	-391.559342
HF Energy	-391.223978
Nuclear repulsion energy	514.831746

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/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3137	2987	0.00
2	Ag	3070	2923	0.00
3	Ag	3068	2921	0.00
4	Ag	3058	2911	0.00
5	Ag	3052	2905	0.00
6	Ag	3050	2904	0.00
7	Ag	1593	1517	0.00
8	Ag	1583	1507	0.00
9	Ag	1572	1496	0.00
10	Ag	1567	1492	0.00
11	Ag	1563	1488	0.00
12	Ag	1480	1409	0.00
13	Ag	1425	1357	0.00
14	Ag	1414	1346	0.00
15	Ag	1401	1334	0.00
16	Ag	1337	1273	0.00
17	Ag	1173	1116	0.00
18	Ag	1064	1013	0.00
19	Ag	1061	1010	0.00
20	Ag	1040	990	0.00
21	Ag	998	950	0.00
22	Ag	896	853	0.00
23	Ag	513	488	0.00
24	Ag	368	350	0.00
25	Ag	223	212	0.00
26	Ag	137	130	0.00
27	Au	3139	2989	151.14
28	Au	3123	2973	99.32
29	Au	3106	2957	2.12
30	Au	3087	2939	0.04
31	Au	3075	2928	0.03
32	Au	1588	1512	15.06
33	Au	1395	1328	0.06
34	Au	1388	1321	0.65
35	Au	1352	1287	0.04
36	Au	1278	1217	0.15
37	Au	1112	1059	0.29
38	Au	977	930	1.00
39	Au	840	800	1.27
40	Au	765	729	2.08
41	Au	751	714	10.32
42	Au	254	242	0.00
43	Au	161	153	0.00
44	Au	132	126	0.00
45	Au	58	55	0.00
46	Au	31	30	0.00
47	Bg	3139	2988	0.00
48	Bg	3115	2965	0.00
49	Bg	3097	2948	0.00
50	Bg	3080	2932	0.00
51	Bg	3074	2926	0.00
52	Bg	1588	1512	0.00
53	Bg	1396	1329	0.00
54	Bg	1382	1315	0.00
55	Bg	1378	1311	0.00
56	Bg	1317	1253	0.00
57	Bg	1250	1190	0.00
58	Bg	1050	999	0.00
59	Bg	904	861	0.00
60	Bg	792	754	0.00
61	Bg	754	718	0.00
62	Bg	253	241	0.00
63	Bg	169	161	0.00
64	Bg	114	108	0.00
65	Bg	79	75	0.00
66	Bu	3137	2987	72.14
67	Bu	3070	2923	165.65
68	Bu	3069	2922	49.05
69	Bu	3064	2917	14.87
70	Bu	3053	2907	2.01
71	Bu	3050	2904	0.05
72	Bu	1594	1517	15.10
73	Bu	1588	1512	2.65
74	Bu	1577	1502	0.81
75	Bu	1567	1492	0.14
76	Bu	1563	1488	0.00
77	Bu	1480	1409	7.56
78	Bu	1423	1354	0.13
79	Bu	1418	1350	2.51
80	Bu	1373	1307	0.39
81	Bu	1296	1234	1.04
82	Bu	1145	1090	17.91
83	Bu	1062	1011	0.10
84	Bu	1035	985	0.24
85	Bu	974	927	0.26
86	Bu	912	869	3.70
87	Bu	485	462	0.08
88	Bu	404	385	0.16
89	Bu	246	234	0.05
90	Bu	56	53	0.01

Unscaled Zero Point Vibrational Energy (zpe) 68011.2 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 64746.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/3-21G

A	B	C
0.27887	0.00836	0.00824

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.772	0.000
C2	-0.001	-0.772	0.000
C3	-1.425	1.368	0.000
C4	1.425	-1.368	0.000
C5	-1.425	2.912	0.000
C6	1.425	-2.912	0.000
C7	-2.850	3.509	0.000
C8	2.850	-3.509	0.000
C9	-2.834	5.053	0.000
C10	2.834	-5.053	0.000
H11	0.542	1.133	0.884
H12	0.542	1.133	-0.884
H13	-0.542	-1.133	0.884
H14	-0.542	-1.133	-0.884
H15	-1.966	1.007	-0.884
H16	-1.966	1.007	0.884
H17	1.966	-1.007	-0.884
H18	1.966	-1.007	0.884
H19	-0.883	3.273	0.883
H20	-0.883	3.273	-0.883
H21	0.883	-3.273	0.883
H22	0.883	-3.273	-0.883
H23	-3.389	3.146	-0.883
H24	-3.389	3.146	0.883
H25	3.389	-3.146	-0.883
H26	3.389	-3.146	0.883
H27	-3.850	5.459	0.000
H28	-2.314	5.429	0.886
H29	-2.314	5.429	-0.886
H30	3.850	-5.459	0.000
H31	2.314	-5.429	0.886
H32	2.314	-5.429	-0.886

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		1.5447	1.5447	2.5707	2.5711	3.9503	3.9510	5.1424	5.1341	6.4780	1.0972	1.0972	2.1689	2.1689	2.1689	2.1689	2.7949	2.7949	2.7959	2.7959	4.2342	4.2342	4.2312	4.2312	5.2550	5.2550	6.0654	5.2751	5.2751	7.3243	6.6779	6.6779
C2	1.5447		2.5707	1.5447	3.9503	2.5711	5.1424	3.9510	6.4780	5.1341	2.1689	2.1689	1.0972	1.0972	2.7949	2.7949	2.1689	2.1689	4.2342	4.2342	2.7959	2.7959	5.2550	5.2550	4.2312	4.2312	7.3243	6.6779	6.6779	6.0654	5.2751	5.2751
C3	1.5447	2.5707		3.9501	1.5445	5.1419	2.5717	6.4846	3.9456	7.7049	2.1691	2.1691	2.7949	2.7949	1.0973	1.0973	4.2332	4.2332	2.1692	2.1692	5.2582	5.2582	2.7928	2.7928	6.6579	6.6579	4.7558	4.2509	4.2509	8.6270	7.8076	7.8076
C4	2.5707	1.5447	3.9501		5.1419	1.5445	6.4846	2.5717	7.7049	3.9456	2.7949	2.7949	2.1691	2.1691	4.2332	4.2332	1.0973	1.0973	5.2582	5.2582	2.1692	2.1692	6.6579	6.6579	2.7928	2.7928	8.6270	7.8076	7.8076	4.7558	4.2509	4.2509
C5	2.5711	3.9503	1.5445	5.1419		6.4842	1.5446	7.7135	2.5630	9.0324	2.7959	2.7959	4.2333	4.2333	2.1688	2.1688	5.2575	5.2575	1.0973	1.0973	6.6611	6.6611	2.1662	2.1662	7.7881	7.7881	3.5165	2.8125	2.8125	9.8943	9.1837	9.1837
C6	3.9503	2.5711	5.1419	1.5445	6.4842		7.7135	1.5446	9.0324	2.5630	4.2333	4.2333	2.7959	2.7959	5.2575	5.2575	2.1688	2.1688	6.6611	6.6611	1.0973	1.0973	7.7881	7.7881	2.1662	2.1662	9.8943	9.1837	9.1837	3.5165	2.8125	2.8125
C7	3.9510	5.1424	2.5717	6.4846	1.5446	7.7135		9.0401	1.5446	10.2765	4.2345	4.2345	5.2580	5.2580	2.7962	2.7962	6.6607	6.6607	2.1684	2.1684	7.7918	7.7918	1.0962	1.0962	9.1644	9.1644	2.1917	2.1821	2.1821	11.1937	10.3599	10.3599
C8	5.1424	3.9510	6.4846	2.5717	7.7135	1.5446	9.0401		10.2765	1.5446	5.2580	5.2580	4.2345	4.2345	6.6607	6.6607	2.7962	2.7962	7.7918	7.7918	2.1684	2.1684	9.1644	9.1644	1.0962	1.0962	11.1937	10.3599	10.3599	2.1917	2.1821	2.1821
C9	5.1341	6.4780	3.9456	7.7049	2.5630	9.0324	1.5446	10.2765		11.5872	5.2488	5.2488	6.6555	6.6555	4.2313	4.2313	7.7813	7.7813	2.7843	2.7843	9.1614	9.1614	2.1737	2.1737	10.3311	10.3311	1.0939	1.0945	1.0945	12.4569	11.7116	11.7116
C10	6.4780	5.1341	7.7049	3.9456	9.0324	2.5630	10.2765	1.5446	11.5872		6.6555	6.6555	5.2488	5.2488	7.7813	7.7813	4.2313	4.2313	9.1614	9.1614	2.7843	2.7843	10.3311	10.3311	2.1737	2.1737	12.4569	11.7116	11.7116	1.0939	1.0945	1.0945
H11	1.0972	2.1689	2.1691	2.7949	2.7959	4.2333	4.2345	5.2580	5.2488	6.6555		1.7672	2.5113	3.0708	3.0710	2.5116	3.1191	2.5703	2.5721	3.1205	4.4192	4.7594	4.7570	4.4170	5.4342	5.1392	6.2279	5.1590	5.4542	7.4275	6.7966	7.0233
H12	1.0972	2.1689	2.1691	2.7949	2.7959	4.2333	4.2345	5.2580	5.2488	6.6555	1.7672		3.0708	2.5113	2.5116	3.0710	2.5703	3.1191	3.1205	2.5721	4.7594	4.4192	4.4170	4.7570	5.1392	5.4342	6.2279	5.4542	5.1590	7.4275	7.0233	6.7966
H13	2.1689	1.0972	2.7949	2.1691	4.2333	2.7959	5.2580	4.2345	6.6555	5.2488	2.5113	3.0708		1.7672	3.1191	2.5703	3.0710	2.5116	4.4192	4.7594	2.5721	3.1205	5.4342	5.1392	4.7570	4.4170	7.4275	6.7966	7.0233	6.2279	5.1590	5.4542
H14	2.1689	1.0972	2.7949	2.1691	4.2333	2.7959	5.2580	4.2345	6.6555	5.2488	3.0708	2.5113	1.7672		2.5703	3.1191	2.5116	3.0710	4.7594	4.4192	3.1205	2.5721	5.1392	5.4342	4.4170	4.7570	7.4275	7.0233	6.7966	6.2279	5.4542	5.1590
H15	2.1689	2.7949	1.0973	4.2332	2.1688	5.2575	2.7962	6.6607	4.2313	7.7813	3.0710	2.5116	3.1191	2.5703		1.7671	4.4184	4.7586	3.0711	2.5118	5.4374	5.1423	2.5689	3.1175	6.7771	7.0034	4.9140	4.7758	4.4357	8.7416	7.9293	7.7293
H16	2.1689	2.7949	1.0973	4.2332	2.1688	5.2575	2.7962	6.6607	4.2313	7.7813	2.5116	3.0710	2.5703	3.1191	1.7671		4.7586	4.4184	2.5118	3.0711	5.1423	5.4374	3.1175	2.5689	7.0034	6.7771	4.9140	4.4357	4.7758	8.7416	7.7293	7.9293
H17	2.7949	2.1689	4.2332	1.0973	5.2575	2.1688	6.6607	2.7962	7.7813	4.2313	3.1191	2.5703	3.0710	2.5116	4.4184	4.7586		1.7671	5.4374	5.1423	3.0711	2.5118	6.7771	7.0034	2.5689	3.1175	8.7416	7.9293	7.7293	4.9140	4.7758	4.4357
H18	2.7949	2.1689	4.2332	1.0973	5.2575	2.1688	6.6607	2.7962	7.7813	4.2313	2.5703	3.1191	2.5116	3.0710	4.7586	4.4184	1.7671		5.1423	5.4374	2.5118	3.0711	7.0034	6.7771	3.1175	2.5689	8.7416	7.7293	7.9293	4.9140	4.4357	4.7758
H19	2.7959	4.2342	2.1692	5.2582	1.0973	6.6611	2.1684	7.7918	2.7843	9.1614	2.5721	3.1205	4.4192	4.7594	3.0711	2.5118	5.4374	5.1423		1.7668	6.7811	7.0075	3.0683	2.5091	7.9109	7.7112	3.7890	2.5870	3.1344	9.9718	9.2712	9.4386
H20	2.7959	4.2342	2.1692	5.2582	1.0973	6.6611	2.1684	7.7918	2.7843	9.1614	3.1205	2.5721	4.7594	4.4192	2.5118	3.0711	5.1423	5.4374	1.7668		7.0075	6.7811	2.5091	3.0683	7.7112	7.9109	3.7890	3.1344	2.5870	9.9718	9.4386	9.2712
H21	4.2342	2.7959	5.2582	2.1692	6.6611	1.0973	7.7918	2.1684	9.1614	2.7843	4.4192	4.7594	2.5721	3.1205	5.4374	5.1423	3.0711	2.5118	6.7811	7.0075		1.7668	7.9109	7.7112	3.0683	2.5091	9.9718	9.2712	9.4386	3.7890	2.5870	3.1344
H22	4.2342	2.7959	5.2582	2.1692	6.6611	1.0973	7.7918	2.1684	9.1614	2.7843	4.7594	4.4192	3.1205	2.5721	5.1423	5.4374	2.5118	3.0711	7.0075	6.7811	1.7668		7.7112	7.9109	2.5091	3.0683	9.9718	9.4386	9.2712	3.7890	3.1344	2.5870
H23	4.2312	5.2550	2.7928	6.6579	2.1662	7.7881	1.0962	9.1644	2.1737	10.3311	4.7570	4.4170	5.4342	5.1392	2.5689	3.1175	6.7771	7.0034	3.0683	2.5091	7.9109	7.7112		1.7651	9.2485	9.4154	2.5181	3.0821	2.5240	11.2794	10.4490	10.2982
H24	4.2312	5.2550	2.7928	6.6579	2.1662	7.7881	1.0962	9.1644	2.1737	10.3311	4.4170	4.7570	5.1392	5.4342	3.1175	2.5689	7.0034	6.7771	2.5091	3.0683	7.7112	7.9109	1.7651		9.4154	9.2485	2.5181	2.5240	3.0821	11.2794	10.2982	10.4490
H25	5.2550	4.2312	6.6579	2.7928	7.7881	2.1662	9.1644	1.0962	10.3311	2.1737	5.4342	5.1392	4.7570	4.4170	6.7771	7.0034	2.5689	3.1175	7.9109	7.7112	3.0683	2.5091	9.2485	9.4154		1.7651	11.2794	10.4490	10.2982	2.5181	3.0821	2.5240
H26	5.2550	4.2312	6.6579	2.7928	7.7881	2.1662	9.1644	1.0962	10.3311	2.1737	5.1392	5.4342	4.4170	4.7570	7.0034	6.7771	3.1175	2.5689	7.7112	7.9109	2.5091	3.0683	9.4154	9.2485	1.7651		11.2794	10.2982	10.4490	2.5181	2.5240	3.0821
H27	6.0654	7.3243	4.7558	8.6270	3.5165	9.8943	2.1917	11.1937	1.0939	12.4569	6.2279	6.2279	7.4275	7.4275	4.9140	4.9140	8.7416	8.7416	3.7890	3.7890	9.9718	9.9718	2.5181	2.5181	11.2794	11.2794		1.7739	1.7739	13.3597	12.5428	12.5428
H28	5.2751	6.6779	4.2509	7.8076	2.8125	9.1837	2.1821	10.3599	1.0945	11.7116	5.1590	5.4542	6.7966	7.0233	4.7758	4.4357	7.9293	7.7293	2.5870	3.1344	9.2712	9.4386	3.0821	2.5240	10.4490	10.2982	1.7739		1.7726	12.5428	11.8031	11.9355
H29	5.2751	6.6779	4.2509	7.8076	2.8125	9.1837	2.1821	10.3599	1.0945	11.7116	5.4542	5.1590	7.0233	6.7966	4.4357	4.7758	7.7293	7.9293	3.1344	2.5870	9.4386	9.2712	2.5240	3.0821	10.2982	10.4490	1.7739	1.7726		12.5428	11.9355	11.8031
H30	7.3243	6.0654	8.6270	4.7558	9.8943	3.5165	11.1937	2.1917	12.4569	1.0939	7.4275	7.4275	6.2279	6.2279	8.7416	8.7416	4.9140	4.9140	9.9718	9.9718	3.7890	3.7890	11.2794	11.2794	2.5181	2.5181	13.3597	12.5428	12.5428		1.7739	1.7739
H31	6.6779	5.2751	7.8076	4.2509	9.1837	2.8125	10.3599	2.1821	11.7116	1.0945	6.7966	7.0233	5.1590	5.4542	7.9293	7.7293	4.7758	4.4357	9.2712	9.4386	2.5870	3.1344	10.4490	10.2982	3.0821	2.5240	12.5428	11.8031	11.9355	1.7739		1.7726
H32	6.6779	5.2751	7.8076	4.2509	9.1837	2.8125	10.3599	2.1821	11.7116	1.0945	7.0233	6.7966	5.4542	5.1590	7.7293	7.9293	4.4357	4.7758	9.4386	9.2712	3.1344	2.5870	10.2982	10.4490	2.5240	3.0821	12.5428	11.9355	11.8031	1.7739	1.7726

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.632		C1	C2	H13	109.187
C1	C2	H14	109.187		C1	C3	C5	112.670
C1	C3	H15	109.187		C1	C3	H16	109.187
C2	C1	C3	112.632		C2	C1	H11	109.187
C2	C1	H12	109.187		C2	C4	C6	112.670
C2	C4	H17	109.187		C2	C4	H18	109.187
C3	C1	H11	109.206		C3	C1	H12	109.206
C3	C5	C7	112.712		C3	C5	H19	109.219
C3	C5	H20	109.219		C4	C2	H13	109.206
C4	C2	H14	109.206		C4	C6	C8	112.712
C4	C6	H21	109.219		C4	C6	H22	109.219
C5	C3	H15	109.192		C5	C3	H16	109.192
C5	C7	C9	112.132		C5	C7	H23	109.045
C5	C7	H24	109.045		C6	C4	H17	109.192
C6	C4	H18	109.192		C6	C8	C10	112.132
C6	C8	H25	109.045		C6	C8	H26	109.045
C7	C5	H19	109.151		C7	C5	H20	109.151
C7	C9	H27	111.190		C7	C9	H28	110.389
C7	C9	H29	110.389		C8	C6	H21	109.151
C8	C6	H22	109.151		C8	C10	H30	111.190
C8	C10	H31	110.389		C8	C10	H32	110.389
C9	C7	H23	109.626		C9	C7	H24	109.626
C10	C8	H25	109.626		C10	C8	H26	109.626
H11	C1	H12	107.280		H13	C2	H14	107.280
H15	C3	H16	107.266		H17	C4	H18	107.266
H19	C5	H20	107.239		H21	C6	H22	107.239
H23	C7	H24	107.240		H25	C8	H26	107.240
H27	C9	H28	108.312		H27	C9	H29	108.312
H28	C9	H29	108.157		H30	C10	H31	108.312
H30	C10	H32	108.312		H31	C10	H32	108.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability