All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-393.951292
Energy at 298.15K	-393.975066
HF Energy	-393.436184
Nuclear repulsion energy	517.661975

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/6-311G*

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	3123	3123	0.00
2	Ag	3052	3052	0.00
3	Ag	3045	3045	0.00
4	Ag	3034	3034	0.00
5	Ag	3030	3030	0.00
6	Ag	3027	3027	0.00
7	Ag	1544	1544	0.00
8	Ag	1533	1533	0.00
9	Ag	1522	1522	0.00
10	Ag	1517	1517	0.00
11	Ag	1513	1513	0.00
12	Ag	1442	1442	0.00
13	Ag	1427	1427	0.00
14	Ag	1422	1422	0.00
15	Ag	1371	1371	0.00
16	Ag	1294	1294	0.00
17	Ag	1170	1170	0.00
18	Ag	1089	1089	0.00
19	Ag	1086	1086	0.00
20	Ag	1051	1051	0.00
21	Ag	1032	1032	0.00
22	Ag	906	906	0.00
23	Ag	508	508	0.00
24	Ag	364	364	0.00
25	Ag	224	224	0.00
26	Ag	135	135	0.00
27	Au	3121	3121	165.35
28	Au	3096	3096	206.56
29	Au	3081	3081	4.77
30	Au	3062	3062	0.09
31	Au	3051	3051	0.11
32	Au	1535	1535	17.40
33	Au	1368	1368	0.05
34	Au	1359	1359	0.95
35	Au	1320	1320	0.18
36	Au	1247	1247	0.01
37	Au	1070	1070	0.09
38	Au	946	946	0.46
39	Au	815	815	0.71
40	Au	743	743	1.50
41	Au	730	730	6.54
42	Au	251	251	0.00
43	Au	152	152	0.00
44	Au	130	130	0.00
45	Au	52	52	0.01
46	Au	32	32	0.00
47	Bg	3121	3121	0.00
48	Bg	3089	3089	0.00
49	Bg	3071	3071	0.00
50	Bg	3055	3055	0.00
51	Bg	3050	3050	0.00
52	Bg	1535	1535	0.00
53	Bg	1369	1369	0.00
54	Bg	1353	1353	0.00
55	Bg	1347	1347	0.00
56	Bg	1283	1283	0.00
57	Bg	1224	1224	0.00
58	Bg	1013	1013	0.00
59	Bg	877	877	0.00
60	Bg	769	769	0.00
61	Bg	733	733	0.00
62	Bg	250	250	0.00
63	Bg	164	164	0.00
64	Bg	104	104	0.00
65	Bg	80	80	0.00
66	Bu	3123	3123	98.69
67	Bu	3052	3052	100.30
68	Bu	3047	3047	233.05
69	Bu	3040	3040	16.97
70	Bu	3029	3029	4.07
71	Bu	3027	3027	0.02
72	Bu	1546	1546	19.56
73	Bu	1539	1539	1.62
74	Bu	1527	1527	1.18
75	Bu	1517	1517	0.30
76	Bu	1513	1513	0.00
77	Bu	1442	1442	6.91
78	Bu	1429	1429	1.44
79	Bu	1402	1402	0.88
80	Bu	1334	1334	0.70
81	Bu	1253	1253	0.21
82	Bu	1130	1130	7.25
83	Bu	1090	1090	0.26
84	Bu	1067	1067	0.51
85	Bu	1003	1003	0.01
86	Bu	917	917	3.61
87	Bu	480	480	0.02
88	Bu	404	404	0.13
89	Bu	244	244	0.00
90	Bu	54	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67158.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67158.5 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/6-311G*

A	B	C
0.28451	0.00844	0.00833

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.765	0.000
C2	-0.001	-0.765	0.000
C3	-1.402	1.374	0.000
C4	1.402	-1.374	0.000
C5	-1.402	2.904	0.000
C6	1.402	-2.904	0.000
C7	-2.805	3.513	0.000
C8	2.805	-3.513	0.000
C9	-2.794	5.042	0.000
C10	2.794	-5.042	0.000
H11	0.553	1.126	0.876
H12	0.553	1.126	-0.876
H13	-0.553	-1.126	0.876
H14	-0.553	-1.126	-0.876
H15	-1.953	1.013	-0.876
H16	-1.953	1.013	0.876
H17	1.953	-1.013	-0.876
H18	1.953	-1.013	0.876
H19	-0.851	3.266	0.876
H20	-0.851	3.266	-0.876
H21	0.851	-3.266	0.876
H22	0.851	-3.266	-0.876
H23	-3.355	3.151	-0.876
H24	-3.355	3.151	0.876
H25	3.355	-3.151	-0.876
H26	3.355	-3.151	0.876
H27	-3.806	5.451	0.000
H28	-2.279	5.432	0.882
H29	-2.279	5.432	-0.882
H30	3.806	-5.451	0.000
H31	2.279	-5.432	0.882
H32	2.279	-5.432	-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		1.5298	1.5297	2.5569	2.5581	3.9270	3.9278	5.1149	5.1092	6.4432	1.0966	1.0966	2.1565	2.1565	2.1563	2.1563	2.7817	2.7817	2.7840	2.7840	4.2119	4.2119	4.2101	4.2101	5.2297	5.2297	6.0379	5.2686	5.2686	7.2879	6.6608	6.6608
C2	1.5298		2.5569	1.5297	3.9270	2.5581	5.1149	3.9278	6.4432	5.1092	2.1565	2.1565	1.0966	1.0966	2.7817	2.7817	2.1563	2.1563	4.2119	4.2119	2.7840	2.7840	5.2297	5.2297	4.2101	4.2101	7.2879	6.6608	6.6608	6.0379	5.2686	5.2686
C3	1.5297	2.5569		3.9263	1.5295	5.1150	2.5580	6.4486	3.9227	7.6661	2.1565	2.1565	2.7821	2.7821	1.0966	1.0966	4.2098	4.2098	2.1567	2.1567	5.2323	5.2323	2.7818	2.7818	6.6238	6.6238	4.7328	4.2439	4.2439	8.5854	7.7879	7.7879
C4	2.5569	1.5297	3.9263		5.1150	1.5295	6.4486	2.5580	7.6661	3.9227	2.7821	2.7821	2.1565	2.1565	4.2098	4.2098	1.0966	1.0966	5.2323	5.2323	2.1567	2.1567	6.6238	6.6238	2.7818	2.7818	8.5854	7.7879	7.7879	4.7328	4.2439	4.2439
C5	2.5581	3.9270	1.5295	5.1150		6.4490	1.5296	7.6730	2.5511	8.9853	2.7838	2.7838	4.2105	4.2105	2.1560	2.1560	5.2310	5.2310	1.0967	1.0967	6.6267	6.6267	2.1546	2.1546	7.7497	7.7497	3.5028	2.8175	2.8175	9.8451	9.1548	9.1548
C6	3.9270	2.5581	5.1150	1.5295	6.4490		7.6730	1.5296	8.9853	2.5511	4.2105	4.2105	2.7838	2.7838	5.2310	5.2310	2.1560	2.1560	6.6267	6.6267	1.0967	1.0967	7.7497	7.7497	2.1546	2.1546	9.8451	9.1548	9.1548	3.5028	2.8175	2.8175
C7	3.9278	5.1149	2.5580	6.4486	1.5296	7.6730		8.9911	1.5285	10.2241	4.2120	4.2120	5.2309	5.2309	2.7831	2.7831	6.6251	6.6251	2.1557	2.1557	7.7520	7.7520	1.0956	1.0956	9.1173	9.1173	2.1811	2.1760	2.1760	11.1384	10.3266	10.3266
C8	5.1149	3.9278	6.4486	2.5580	7.6730	1.5296	8.9911		10.2241	1.5285	5.2309	5.2309	4.2120	4.2120	6.6251	6.6251	2.7831	2.7831	7.7520	7.7520	2.1557	2.1557	9.1173	9.1173	1.0956	1.0956	11.1384	10.3266	10.3266	2.1811	2.1760	2.1760
C9	5.1092	6.4432	3.9227	7.6661	2.5511	8.9853	1.5285	10.2241		11.5281	5.2250	5.2250	6.6205	6.6205	4.2080	4.2080	7.7433	7.7433	2.7740	2.7740	9.1145	9.1145	2.1576	2.1576	10.2810	10.2810	1.0922	1.0930	1.0930	12.3958	11.6708	11.6708
C10	6.4432	5.1092	7.6661	3.9227	8.9853	2.5511	10.2241	1.5285	11.5281		6.6205	6.6205	5.2250	5.2250	7.7433	7.7433	4.2080	4.2080	9.1145	9.1145	2.7740	2.7740	10.2810	10.2810	2.1576	2.1576	12.3958	11.6708	11.6708	1.0922	1.0930	1.0930
H11	1.0966	2.1565	2.1565	2.7821	2.7838	4.2105	4.2120	5.2309	5.2250	6.6205		1.7523	2.5091	3.0604	3.0603	2.5090	3.0993	2.5564	2.5595	3.1018	4.4025	4.7384	4.7372	4.4015	5.4051	5.1134	6.2029	5.1537	5.4452	7.3897	6.7814	7.0055
H12	1.0966	2.1565	2.1565	2.7821	2.7838	4.2105	4.2120	5.2309	5.2250	6.6205	1.7523		3.0604	2.5091	2.5090	3.0603	2.5564	3.0993	3.1018	2.5595	4.7384	4.4025	4.4015	4.7372	5.1134	5.4051	6.2029	5.4452	5.1537	7.3897	7.0055	6.7814
H13	2.1565	1.0966	2.7821	2.1565	4.2105	2.7838	5.2309	4.2120	6.6205	5.2250	2.5091	3.0604		1.7523	3.0993	2.5564	3.0603	2.5090	4.4025	4.7384	2.5595	3.1018	5.4051	5.1134	4.7372	4.4015	7.3897	6.7814	7.0055	6.2029	5.1537	5.4452
H14	2.1565	1.0966	2.7821	2.1565	4.2105	2.7838	5.2309	4.2120	6.6205	5.2250	3.0604	2.5091	1.7523		2.5564	3.0993	2.5090	3.0603	4.7384	4.4025	3.1018	2.5595	5.1134	5.4051	4.4015	4.7372	7.3897	7.0055	6.7814	6.2029	5.4452	5.1537
H15	2.1563	2.7817	1.0966	4.2098	2.1560	5.2310	2.7831	6.6251	4.2080	7.7433	3.0603	2.5090	3.0993	2.5564		1.7522	4.4006	4.7366	3.0603	2.5091	5.4077	5.1159	2.5569	3.0994	6.7466	6.9702	4.8886	4.7672	4.4313	8.7017	7.9079	7.7101
H16	2.1563	2.7817	1.0966	4.2098	2.1560	5.2310	2.7831	6.6251	4.2080	7.7433	2.5090	3.0603	2.5564	3.0993	1.7522		4.7366	4.4006	2.5091	3.0603	5.1159	5.4077	3.0994	2.5569	6.9702	6.7466	4.8886	4.4313	4.7672	8.7017	7.7101	7.9079
H17	2.7817	2.1563	4.2098	1.0966	5.2310	2.1560	6.6251	2.7831	7.7433	4.2080	3.0993	2.5564	3.0603	2.5090	4.4006	4.7366		1.7522	5.4077	5.1159	3.0603	2.5091	6.7466	6.9702	2.5569	3.0994	8.7017	7.9079	7.7101	4.8886	4.7672	4.4313
H18	2.7817	2.1563	4.2098	1.0966	5.2310	2.1560	6.6251	2.7831	7.7433	4.2080	2.5564	3.0993	2.5090	3.0603	4.7366	4.4006	1.7522		5.1159	5.4077	2.5091	3.0603	6.9702	6.7466	3.0994	2.5569	8.7017	7.7101	7.9079	4.8886	4.4313	4.7672
H19	2.7840	4.2119	2.1567	5.2323	1.0967	6.6267	2.1557	7.7520	2.7740	9.1145	2.5595	3.1018	4.4025	4.7384	3.0603	2.5091	5.4077	5.1159		1.7522	6.7507	6.9744	3.0582	2.5069	7.8703	7.6729	3.7784	2.5942	3.1336	9.9219	9.2442	9.4099
H20	2.7840	4.2119	2.1567	5.2323	1.0967	6.6267	2.1557	7.7520	2.7740	9.1145	3.1018	2.5595	4.7384	4.4025	2.5091	3.0603	5.1159	5.4077	1.7522		6.9744	6.7507	2.5069	3.0582	7.6729	7.8703	3.7784	3.1336	2.5942	9.9219	9.4099	9.2442
H21	4.2119	2.7840	5.2323	2.1567	6.6267	1.0967	7.7520	2.1557	9.1145	2.7740	4.4025	4.7384	2.5595	3.1018	5.4077	5.1159	3.0603	2.5091	6.7507	6.9744		1.7522	7.8703	7.6729	3.0582	2.5069	9.9219	9.2442	9.4099	3.7784	2.5942	3.1336
H22	4.2119	2.7840	5.2323	2.1567	6.6267	1.0967	7.7520	2.1557	9.1145	2.7740	4.7384	4.4025	3.1018	2.5595	5.1159	5.4077	2.5091	3.0603	6.9744	6.7507	1.7522		7.6729	7.8703	2.5069	3.0582	9.9219	9.4099	9.2442	3.7784	3.1336	2.5942
H23	4.2101	5.2297	2.7818	6.6238	2.1546	7.7497	1.0956	9.1173	2.1576	10.2810	4.7372	4.4015	5.4051	5.1134	2.5569	3.0994	6.7466	6.9702	3.0582	2.5069	7.8703	7.6729		1.7510	9.2056	9.3707	2.5016	3.0736	2.5218	11.2271	10.4163	10.2670
H24	4.2101	5.2297	2.7818	6.6238	2.1546	7.7497	1.0956	9.1173	2.1576	10.2810	4.4015	4.7372	5.1134	5.4051	3.0994	2.5569	6.9702	6.7466	2.5069	3.0582	7.6729	7.8703	1.7510		9.3707	9.2056	2.5016	2.5218	3.0736	11.2271	10.2670	10.4163
H25	5.2297	4.2101	6.6238	2.7818	7.7497	2.1546	9.1173	1.0956	10.2810	2.1576	5.4051	5.1134	4.7372	4.4015	6.7466	6.9702	2.5569	3.0994	7.8703	7.6729	3.0582	2.5069	9.2056	9.3707		1.7510	11.2271	10.4163	10.2670	2.5016	3.0736	2.5218
H26	5.2297	4.2101	6.6238	2.7818	7.7497	2.1546	9.1173	1.0956	10.2810	2.1576	5.1134	5.4051	4.4015	4.7372	6.9702	6.7466	3.0994	2.5569	7.6729	7.8703	2.5069	3.0582	9.3707	9.2056	1.7510		11.2271	10.2670	10.4163	2.5016	2.5218	3.0736
H27	6.0379	7.2879	4.7328	8.5854	3.5028	9.8451	2.1811	11.1384	1.0922	12.3958	6.2029	6.2029	7.3897	7.3897	4.8886	4.8886	8.7017	8.7017	3.7784	3.7784	9.9219	9.9219	2.5016	2.5016	11.2271	11.2271		1.7639	1.7639	13.2966	12.4997	12.4997
H28	5.2686	6.6608	4.2439	7.7879	2.8175	9.1548	2.1760	10.3266	1.0930	11.6708	5.1537	5.4452	6.7814	7.0055	4.7672	4.4313	7.9079	7.7101	2.5942	3.1336	9.2442	9.4099	3.0736	2.5218	10.4163	10.2670	1.7639		1.7632	12.4997	11.7813	11.9126
H29	5.2686	6.6608	4.2439	7.7879	2.8175	9.1548	2.1760	10.3266	1.0930	11.6708	5.4452	5.1537	7.0055	6.7814	4.4313	4.7672	7.7101	7.9079	3.1336	2.5942	9.4099	9.2442	2.5218	3.0736	10.2670	10.4163	1.7639	1.7632		12.4997	11.9126	11.7813
H30	7.2879	6.0379	8.5854	4.7328	9.8451	3.5028	11.1384	2.1811	12.3958	1.0922	7.3897	7.3897	6.2029	6.2029	8.7017	8.7017	4.8886	4.8886	9.9219	9.9219	3.7784	3.7784	11.2271	11.2271	2.5016	2.5016	13.2966	12.4997	12.4997		1.7639	1.7639
H31	6.6608	5.2686	7.7879	4.2439	9.1548	2.8175	10.3266	2.1760	11.6708	1.0930	6.7814	7.0055	5.1537	5.4452	7.9079	7.7101	4.7672	4.4313	9.2442	9.4099	2.5942	3.1336	10.4163	10.2670	3.0736	2.5218	12.4997	11.7813	11.9126	1.7639		1.7632
H32	6.6608	5.2686	7.7879	4.2439	9.1548	2.8175	10.3266	2.1760	11.6708	1.0930	7.0055	6.7814	5.4452	5.1537	7.7101	7.9079	4.4313	4.7672	9.4099	9.2442	3.1336	2.5942	10.2670	10.4163	2.5218	3.0736	12.4997	11.9126	11.7813	1.7639	1.7632

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.387		C1	C2	H13	109.281
C1	C2	H14	109.281		C1	C3	C5	113.480
C1	C3	H15	109.264		C1	C3	H16	109.264
C2	C1	C3	113.387		C2	C1	H11	109.281
C2	C1	H12	109.281		C2	C4	C6	113.480
C2	C4	H17	109.264		C2	C4	H18	109.264
C3	C1	H11	109.285		C3	C1	H12	109.285
C3	C5	C7	113.483		C3	C5	H19	109.304
C3	C5	H20	109.304		C4	C2	H13	109.285
C4	C2	H14	109.285		C4	C6	C8	113.483
C4	C6	H21	109.304		C4	C6	H22	109.304
C5	C3	H15	109.258		C5	C3	H16	109.258
C5	C7	C9	113.071		C5	C7	H23	109.202
C5	C7	H24	109.202		C6	C4	H17	109.258
C6	C4	H18	109.258		C6	C8	C10	113.071
C6	C8	H25	109.202		C6	C8	H26	109.202
C7	C5	H19	109.222		C7	C5	H20	109.222
C7	C9	H27	111.578		C7	C9	H28	111.126
C7	C9	H29	111.126		C8	C6	H21	109.222
C8	C6	H22	109.222		C8	C10	H30	111.578
C8	C10	H31	111.126		C8	C10	H32	111.126
C9	C7	H23	109.515		C9	C7	H24	109.515
C10	C8	H25	109.515		C10	C8	H26	109.515
H11	C1	H12	106.062		H13	C2	H14	106.062
H15	C3	H16	106.048		H17	C4	H18	106.048
H19	C5	H20	106.035		H21	C6	H22	106.035
H23	C7	H24	106.096		H25	C8	H26	106.096
H27	C9	H28	107.645		H27	C9	H29	107.645
H28	C9	H29	107.530		H30	C10	H31	107.645
H30	C10	H32	107.645		H31	C10	H32	107.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability