All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-391.530380
Energy at 298.15K	-391.554286
HF Energy	-391.223966
Nuclear repulsion energy	514.796067

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/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	3137	0.00
2	Ag	3070	3070	0.00
3	Ag	3068	3068	0.00
4	Ag	3058	3058	0.00
5	Ag	3052	3052	0.00
6	Ag	3050	3050	0.00
7	Ag	1593	1593	0.00
8	Ag	1583	1583	0.00
9	Ag	1572	1572	0.00
10	Ag	1567	1567	0.00
11	Ag	1563	1563	0.00
12	Ag	1480	1480	0.00
13	Ag	1425	1425	0.00
14	Ag	1414	1414	0.00
15	Ag	1401	1401	0.00
16	Ag	1337	1337	0.00
17	Ag	1172	1172	0.00
18	Ag	1064	1064	0.00
19	Ag	1060	1060	0.00
20	Ag	1040	1040	0.00
21	Ag	997	997	0.00
22	Ag	896	896	0.00
23	Ag	512	512	0.00
24	Ag	368	368	0.00
25	Ag	223	223	0.00
26	Ag	137	137	0.00
27	Au	3139	3139	151.42
28	Au	3123	3123	99.30
29	Au	3106	3106	2.13
30	Au	3087	3087	0.04
31	Au	3075	3075	0.03
32	Au	1588	1588	15.04
33	Au	1395	1395	0.06
34	Au	1388	1388	0.65
35	Au	1352	1352	0.04
36	Au	1278	1278	0.15
37	Au	1112	1112	0.29
38	Au	977	977	1.00
39	Au	840	840	1.27
40	Au	765	765	2.08
41	Au	750	750	10.31
42	Au	254	254	0.00
43	Au	161	161	0.00
44	Au	132	132	0.00
45	Au	58	58	0.00
46	Au	31	31	0.00
47	Bg	3139	3139	0.00
48	Bg	3115	3115	0.00
49	Bg	3097	3097	0.00
50	Bg	3080	3080	0.00
51	Bg	3074	3074	0.00
52	Bg	1588	1588	0.00
53	Bg	1396	1396	0.00
54	Bg	1382	1382	0.00
55	Bg	1378	1378	0.00
56	Bg	1317	1317	0.00
57	Bg	1250	1250	0.00
58	Bg	1050	1050	0.00
59	Bg	904	904	0.00
60	Bg	792	792	0.00
61	Bg	754	754	0.00
62	Bg	253	253	0.00
63	Bg	169	169	0.00
64	Bg	113	113	0.00
65	Bg	79	79	0.00
66	Bu	3137	3137	72.23
67	Bu	3070	3070	166.51
68	Bu	3069	3069	48.45
69	Bu	3064	3064	14.77
70	Bu	3053	3053	2.02
71	Bu	3050	3050	0.05
72	Bu	1594	1594	15.07
73	Bu	1588	1588	2.64
74	Bu	1577	1577	0.80
75	Bu	1567	1567	0.14
76	Bu	1563	1563	0.00
77	Bu	1480	1480	7.53
78	Bu	1423	1423	0.13
79	Bu	1418	1418	2.51
80	Bu	1373	1373	0.39
81	Bu	1296	1296	1.02
82	Bu	1145	1145	17.88
83	Bu	1062	1062	0.10
84	Bu	1034	1034	0.24
85	Bu	974	974	0.26
86	Bu	912	912	3.69
87	Bu	485	485	0.08
88	Bu	404	404	0.16
89	Bu	246	246	0.05
90	Bu	56	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 68008.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 68008.1 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/3-21G*

A	B	C
0.27885	0.00836	0.00824

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

Geometric Data calculated at B2PLYP/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	5.054	0.000
C10	2.834	-5.054	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	-0.884	3.274	0.883
H20	-0.884	3.274	-0.883
H21	0.884	-3.274	0.883
H22	0.884	-3.274	-0.883
H23	-3.390	3.146	-0.883
H24	-3.390	3.146	0.883
H25	3.390	-3.146	-0.883
H26	3.390	-3.146	0.883
H27	-3.850	5.459	0.000
H28	-2.314	5.430	0.886
H29	-2.314	5.430	-0.886
H30	3.850	-5.459	0.000
H31	2.314	-5.430	0.886
H32	2.314	-5.430	-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		1.5448	1.5448	2.5710	2.5713	3.9506	3.9514	5.1428	5.1346	6.4785	1.0973	1.0973	2.1690	2.1690	2.1690	2.1690	2.7951	2.7951	2.7961	2.7961	4.2345	4.2345	4.2315	4.2315	5.2554	5.2554	6.0658	5.2755	5.2755	7.3248	6.6784	6.6784
C2	1.5448		2.5710	1.5448	3.9506	2.5713	5.1428	3.9514	6.4785	5.1346	2.1690	2.1690	1.0973	1.0973	2.7951	2.7951	2.1690	2.1690	4.2345	4.2345	2.7961	2.7961	5.2554	5.2554	4.2315	4.2315	7.3248	6.6784	6.6784	6.0658	5.2755	5.2755
C3	1.5448	2.5710		3.9505	1.5446	5.1423	2.5719	6.4851	3.9459	7.7055	2.1693	2.1693	2.7951	2.7951	1.0973	1.0973	4.2335	4.2335	2.1693	2.1693	5.2586	5.2586	2.7930	2.7930	6.6584	6.6584	4.7561	4.2512	4.2512	8.6276	7.8082	7.8082
C4	2.5710	1.5448	3.9505		5.1423	1.5446	6.4851	2.5719	7.7055	3.9459	2.7951	2.7951	2.1693	2.1693	4.2335	4.2335	1.0973	1.0973	5.2586	5.2586	2.1693	2.1693	6.6584	6.6584	2.7930	2.7930	8.6276	7.8082	7.8082	4.7561	4.2512	4.2512
C5	2.5713	3.9506	1.5446	5.1423		6.4847	1.5447	7.7142	2.5632	9.0331	2.7961	2.7961	4.2336	4.2336	2.1689	2.1689	5.2579	5.2579	1.0973	1.0973	6.6617	6.6617	2.1663	2.1663	7.7888	7.7888	3.5167	2.8127	2.8127	9.8950	9.1844	9.1844
C6	3.9506	2.5713	5.1423	1.5446	6.4847		7.7142	1.5447	9.0331	2.5632	4.2336	4.2336	2.7961	2.7961	5.2579	5.2579	2.1689	2.1689	6.6617	6.6617	1.0973	1.0973	7.7888	7.7888	2.1663	2.1663	9.8950	9.1844	9.1844	3.5167	2.8127	2.8127
C7	3.9514	5.1428	2.5719	6.4851	1.5447	7.7142		9.0409	1.5447	10.2774	4.2348	4.2348	5.2584	5.2584	2.7964	2.7964	6.6613	6.6613	2.1685	2.1685	7.7924	7.7924	1.0962	1.0962	9.1651	9.1651	2.1918	2.1822	2.1822	11.1945	10.3608	10.3608
C8	5.1428	3.9514	6.4851	2.5719	7.7142	1.5447	9.0409		10.2774	1.5447	5.2584	5.2584	4.2348	4.2348	6.6613	6.6613	2.7964	2.7964	7.7924	7.7924	2.1685	2.1685	9.1651	9.1651	1.0962	1.0962	11.1945	10.3608	10.3608	2.1918	2.1822	2.1822
C9	5.1346	6.4785	3.9459	7.7055	2.5632	9.0331	1.5447	10.2774		11.5881	5.2492	5.2492	6.6561	6.6561	4.2316	4.2316	7.7820	7.7820	2.7845	2.7845	9.1621	9.1621	2.1738	2.1738	10.3319	10.3319	1.0939	1.0945	1.0945	12.4579	11.7125	11.7125
C10	6.4785	5.1346	7.7055	3.9459	9.0331	2.5632	10.2774	1.5447	11.5881		6.6561	6.6561	5.2492	5.2492	7.7820	7.7820	4.2316	4.2316	9.1621	9.1621	2.7845	2.7845	10.3319	10.3319	2.1738	2.1738	12.4579	11.7125	11.7125	1.0939	1.0945	1.0945
H11	1.0973	2.1690	2.1693	2.7951	2.7961	4.2336	4.2348	5.2584	5.2492	6.6561		1.7673	2.5115	3.0709	3.0712	2.5118	3.1194	2.5705	2.5723	3.1208	4.4195	4.7597	4.7573	4.4173	5.4346	5.1396	6.2284	5.1594	5.4546	7.4281	6.7971	7.0238
H12	1.0973	2.1690	2.1693	2.7951	2.7961	4.2336	4.2348	5.2584	5.2492	6.6561	1.7673		3.0709	2.5115	2.5118	3.0712	2.5705	3.1194	3.1208	2.5723	4.7597	4.4195	4.4173	4.7573	5.1396	5.4346	6.2284	5.4546	5.1594	7.4281	7.0238	6.7971
H13	2.1690	1.0973	2.7951	2.1693	4.2336	2.7961	5.2584	4.2348	6.6561	5.2492	2.5115	3.0709		1.7673	3.1194	2.5705	3.0712	2.5118	4.4195	4.7597	2.5723	3.1208	5.4346	5.1396	4.7573	4.4173	7.4281	6.7971	7.0238	6.2284	5.1594	5.4546
H14	2.1690	1.0973	2.7951	2.1693	4.2336	2.7961	5.2584	4.2348	6.6561	5.2492	3.0709	2.5115	1.7673		2.5705	3.1194	2.5118	3.0712	4.7597	4.4195	3.1208	2.5723	5.1396	5.4346	4.4173	4.7573	7.4281	7.0238	6.7971	6.2284	5.4546	5.1594
H15	2.1690	2.7951	1.0973	4.2335	2.1689	5.2579	2.7964	6.6613	4.2316	7.7820	3.0712	2.5118	3.1194	2.5705		1.7672	4.4187	4.7590	3.0712	2.5120	5.4378	5.1427	2.5691	3.1177	6.7776	7.0040	4.9142	4.7761	4.4360	8.7423	7.9300	7.7299
H16	2.1690	2.7951	1.0973	4.2335	2.1689	5.2579	2.7964	6.6613	4.2316	7.7820	2.5118	3.0712	2.5705	3.1194	1.7672		4.7590	4.4187	2.5120	3.0712	5.1427	5.4378	3.1177	2.5691	7.0040	6.7776	4.9142	4.4360	4.7761	8.7423	7.7299	7.9300
H17	2.7951	2.1690	4.2335	1.0973	5.2579	2.1689	6.6613	2.7964	7.7820	4.2316	3.1194	2.5705	3.0712	2.5118	4.4187	4.7590		1.7672	5.4378	5.1427	3.0712	2.5120	6.7776	7.0040	2.5691	3.1177	8.7423	7.9300	7.7299	4.9142	4.7761	4.4360
H18	2.7951	2.1690	4.2335	1.0973	5.2579	2.1689	6.6613	2.7964	7.7820	4.2316	2.5705	3.1194	2.5118	3.0712	4.7590	4.4187	1.7672		5.1427	5.4378	2.5120	3.0712	7.0040	6.7776	3.1177	2.5691	8.7423	7.7299	7.9300	4.9142	4.4360	4.7761
H19	2.7961	4.2345	2.1693	5.2586	1.0973	6.6617	2.1685	7.7924	2.7845	9.1621	2.5723	3.1208	4.4195	4.7597	3.0712	2.5120	5.4378	5.1427		1.7669	6.7816	7.0080	3.0684	2.5092	7.9115	7.7119	3.7892	2.5872	3.1346	9.9725	9.2719	9.4393
H20	2.7961	4.2345	2.1693	5.2586	1.0973	6.6617	2.1685	7.7924	2.7845	9.1621	3.1208	2.5723	4.7597	4.4195	2.5120	3.0712	5.1427	5.4378	1.7669		7.0080	6.7816	2.5092	3.0684	7.7119	7.9115	3.7892	3.1346	2.5872	9.9725	9.4393	9.2719
H21	4.2345	2.7961	5.2586	2.1693	6.6617	1.0973	7.7924	2.1685	9.1621	2.7845	4.4195	4.7597	2.5723	3.1208	5.4378	5.1427	3.0712	2.5120	6.7816	7.0080		1.7669	7.9115	7.7119	3.0684	2.5092	9.9725	9.2719	9.4393	3.7892	2.5872	3.1346
H22	4.2345	2.7961	5.2586	2.1693	6.6617	1.0973	7.7924	2.1685	9.1621	2.7845	4.7597	4.4195	3.1208	2.5723	5.1427	5.4378	2.5120	3.0712	7.0080	6.7816	1.7669		7.7119	7.9115	2.5092	3.0684	9.9725	9.4393	9.2719	3.7892	3.1346	2.5872
H23	4.2315	5.2554	2.7930	6.6584	2.1663	7.7888	1.0962	9.1651	2.1738	10.3319	4.7573	4.4173	5.4346	5.1396	2.5691	3.1177	6.7776	7.0040	3.0684	2.5092	7.9115	7.7119		1.7652	9.2492	9.4162	2.5182	3.0823	2.5241	11.2802	10.4499	10.2990
H24	4.2315	5.2554	2.7930	6.6584	2.1663	7.7888	1.0962	9.1651	2.1738	10.3319	4.4173	4.7573	5.1396	5.4346	3.1177	2.5691	7.0040	6.7776	2.5092	3.0684	7.7119	7.9115	1.7652		9.4162	9.2492	2.5182	2.5241	3.0823	11.2802	10.2990	10.4499
H25	5.2554	4.2315	6.6584	2.7930	7.7888	2.1663	9.1651	1.0962	10.3319	2.1738	5.4346	5.1396	4.7573	4.4173	6.7776	7.0040	2.5691	3.1177	7.9115	7.7119	3.0684	2.5092	9.2492	9.4162		1.7652	11.2802	10.4499	10.2990	2.5182	3.0823	2.5241
H26	5.2554	4.2315	6.6584	2.7930	7.7888	2.1663	9.1651	1.0962	10.3319	2.1738	5.1396	5.4346	4.4173	4.7573	7.0040	6.7776	3.1177	2.5691	7.7119	7.9115	2.5092	3.0684	9.4162	9.2492	1.7652		11.2802	10.2990	10.4499	2.5182	2.5241	3.0823
H27	6.0658	7.3248	4.7561	8.6276	3.5167	9.8950	2.1918	11.1945	1.0939	12.4579	6.2284	6.2284	7.4281	7.4281	4.9142	4.9142	8.7423	8.7423	3.7892	3.7892	9.9725	9.9725	2.5182	2.5182	11.2802	11.2802		1.7740	1.7740	13.3606	12.5437	12.5437
H28	5.2755	6.6784	4.2512	7.8082	2.8127	9.1844	2.1822	10.3608	1.0945	11.7125	5.1594	5.4546	6.7971	7.0238	4.7761	4.4360	7.9300	7.7299	2.5872	3.1346	9.2719	9.4393	3.0823	2.5241	10.4499	10.2990	1.7740		1.7727	12.5437	11.8040	11.9364
H29	5.2755	6.6784	4.2512	7.8082	2.8127	9.1844	2.1822	10.3608	1.0945	11.7125	5.4546	5.1594	7.0238	6.7971	4.4360	4.7761	7.7299	7.9300	3.1346	2.5872	9.4393	9.2719	2.5241	3.0823	10.2990	10.4499	1.7740	1.7727		12.5437	11.9364	11.8040
H30	7.3248	6.0658	8.6276	4.7561	9.8950	3.5167	11.1945	2.1918	12.4579	1.0939	7.4281	7.4281	6.2284	6.2284	8.7423	8.7423	4.9142	4.9142	9.9725	9.9725	3.7892	3.7892	11.2802	11.2802	2.5182	2.5182	13.3606	12.5437	12.5437		1.7740	1.7740
H31	6.6784	5.2755	7.8082	4.2512	9.1844	2.8127	10.3608	2.1822	11.7125	1.0945	6.7971	7.0238	5.1594	5.4546	7.9300	7.7299	4.7761	4.4360	9.2719	9.4393	2.5872	3.1346	10.4499	10.2990	3.0823	2.5241	12.5437	11.8040	11.9364	1.7740		1.7727
H32	6.6784	5.2755	7.8082	4.2512	9.1844	2.8127	10.3608	2.1822	11.7125	1.0945	7.0238	6.7971	5.4546	5.1594	7.7299	7.9300	4.4360	4.7761	9.4393	9.2719	3.1346	2.5872	10.2990	10.4499	2.5241	3.0823	12.5437	11.9364	11.8040	1.7740	1.7727

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.633		C1	C2	H13	109.186
C1	C2	H14	109.186		C1	C3	C5	112.671
C1	C3	H15	109.186		C1	C3	H16	109.186
C2	C1	C3	112.633		C2	C1	H11	109.186
C2	C1	H12	109.186		C2	C4	C6	112.671
C2	C4	H17	109.186		C2	C4	H18	109.186
C3	C1	H11	109.205		C3	C1	H12	109.205
C3	C5	C7	112.713		C3	C5	H19	109.218
C3	C5	H20	109.218		C4	C2	H13	109.205
C4	C2	H14	109.205		C4	C6	C8	112.713
C4	C6	H21	109.218		C4	C6	H22	109.218
C5	C3	H15	109.192		C5	C3	H16	109.192
C5	C7	C9	112.133		C5	C7	H23	109.045
C5	C7	H24	109.045		C6	C4	H17	109.192
C6	C4	H18	109.192		C6	C8	C10	112.133
C6	C8	H25	109.045		C6	C8	H26	109.045
C7	C5	H19	109.151		C7	C5	H20	109.151
C7	C9	H27	111.188		C7	C9	H28	110.388
C7	C9	H29	110.388		C8	C6	H21	109.151
C8	C6	H22	109.151		C8	C10	H30	111.188
C8	C10	H31	110.388		C8	C10	H32	110.388
C9	C7	H23	109.625		C9	C7	H24	109.625
C10	C8	H25	109.625		C10	C8	H26	109.625
H11	C1	H12	107.281		H13	C2	H14	107.281
H15	C3	H16	107.267		H17	C4	H18	107.267
H19	C5	H20	107.240		H21	C6	H22	107.240
H23	C7	H24	107.241		H25	C8	H26	107.241
H27	C9	H28	108.313		H27	C9	H29	108.313
H28	C9	H29	108.158		H30	C10	H31	108.313
H30	C10	H32	108.313		H31	C10	H32	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.364
2	C	-0.364
3	C	-0.364
4	C	-0.364
5	C	-0.358
6	C	-0.358
7	C	-0.379
8	C	-0.379
9	C	-0.546
10	C	-0.546
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182
18	H	0.182
19	H	0.181
20	H	0.181
21	H	0.181
22	H	0.181
23	H	0.184
24	H	0.184
25	H	0.184
26	H	0.184
27	H	0.184
28	H	0.184
29	H	0.184
30	H	0.184
31	H	0.184
32	H	0.184

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -69.365 0.125 0.000 y 0.125 -70.228 0.000 z 0.000 0.000 -67.911

Traceless   x y z x -0.295 0.125 0.000 y 0.125 -1.590 0.000 z 0.000 0.000 1.885

Polar 3z2-r2 3.770 x2-y2 0.863 xy 0.125 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	15.006	-2.674	0.000
y	-2.674	17.592	0.000
z	0.000	0.000	13.149

<r²> (average value of r²) Ų

<r2>	1272.982
(<r2>)1/2	35.679