All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-393.552640
Energy at 298.15K	-393.576522
HF Energy	-393.245010
Nuclear repulsion energy	514.650787

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/6-31G

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	3134	3134	0.00
2	Ag	3054	3054	0.00
3	Ag	3043	3043	0.00
4	Ag	3032	3032	0.00
5	Ag	3027	3027	0.00
6	Ag	3024	3024	0.00
7	Ag	1576	1576	0.00
8	Ag	1565	1565	0.00
9	Ag	1557	1557	0.00
10	Ag	1552	1552	0.00
11	Ag	1549	1549	0.00
12	Ag	1476	1476	0.00
13	Ag	1435	1435	0.00
14	Ag	1428	1428	0.00
15	Ag	1403	1403	0.00
16	Ag	1334	1334	0.00
17	Ag	1182	1182	0.00
18	Ag	1099	1099	0.00
19	Ag	1095	1095	0.00
20	Ag	1056	1056	0.00
21	Ag	1033	1033	0.00
22	Ag	912	912	0.00
23	Ag	515	515	0.00
24	Ag	368	368	0.00
25	Ag	225	225	0.00
26	Ag	137	137	0.00
27	Au	3131	3131	147.52
28	Au	3100	3100	210.91
29	Au	3083	3083	5.04
30	Au	3063	3063	0.02
31	Au	3051	3051	0.04
32	Au	1563	1563	14.25
33	Au	1375	1375	0.11
34	Au	1367	1367	0.65
35	Au	1338	1338	0.09
36	Au	1277	1277	0.05
37	Au	1088	1088	0.15
38	Au	969	969	0.72
39	Au	841	841	1.00
40	Au	768	768	1.61
41	Au	753	753	7.50
42	Au	248	248	0.00
43	Au	153	153	0.00
44	Au	129	129	0.00
45	Au	54	54	0.00
46	Au	31	31	0.00
47	Bg	3131	3131	0.00
48	Bg	3092	3092	0.00
49	Bg	3073	3073	0.00
50	Bg	3056	3056	0.00
51	Bg	3050	3050	0.00
52	Bg	1563	1563	0.00
53	Bg	1375	1375	0.00
54	Bg	1362	1362	0.00
55	Bg	1358	1358	0.00
56	Bg	1308	1308	0.00
57	Bg	1260	1260	0.00
58	Bg	1035	1035	0.00
59	Bg	902	902	0.00
60	Bg	795	795	0.00
61	Bg	757	757	0.00
62	Bg	247	247	0.00
63	Bg	163	163	0.00
64	Bg	107	107	0.00
65	Bg	78	78	0.00
66	Bu	3134	3134	93.32
67	Bu	3054	3054	74.26
68	Bu	3044	3044	222.14
69	Bu	3037	3037	35.41
70	Bu	3027	3027	3.84
71	Bu	3024	3024	0.03
72	Bu	1579	1579	10.36
73	Bu	1571	1571	2.25
74	Bu	1561	1561	2.34
75	Bu	1553	1553	0.45
76	Bu	1549	1549	0.01
77	Bu	1476	1476	5.40
78	Bu	1433	1433	0.96
79	Bu	1425	1425	2.08
80	Bu	1371	1371	0.88
81	Bu	1292	1292	0.09
82	Bu	1149	1149	11.34
83	Bu	1099	1099	0.17
84	Bu	1072	1072	0.28
85	Bu	1000	1000	0.05
86	Bu	926	926	3.68
87	Bu	486	486	0.05
88	Bu	408	408	0.14
89	Bu	246	246	0.03
90	Bu	55	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67736.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67736.1 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/6-31G

A	B	C
0.28159	0.00834	0.00822

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.770	0.000
C2	-0.001	-0.770	0.000
C3	-1.412	1.382	0.000
C4	1.412	-1.382	0.000
C5	-1.412	2.922	0.000
C6	1.412	-2.922	0.000
C7	-2.826	3.534	0.000
C8	2.826	-3.534	0.000
C9	-2.816	5.072	0.000
C10	2.816	-5.072	0.000
H11	0.553	1.132	0.881
H12	0.553	1.132	-0.881
H13	-0.553	-1.132	0.881
H14	-0.553	-1.132	-0.881
H15	-1.964	1.020	-0.881
H16	-1.964	1.020	0.881
H17	1.964	-1.020	-0.881
H18	1.964	-1.020	0.881
H19	-0.861	3.285	0.881
H20	-0.861	3.285	-0.881
H21	0.861	-3.285	0.881
H22	0.861	-3.285	-0.881
H23	-3.375	3.170	-0.880
H24	-3.375	3.170	0.880
H25	3.375	-3.170	-0.880
H26	3.375	-3.170	0.880
H27	-3.833	5.479	0.000
H28	-2.299	5.460	0.886
H29	-2.299	5.460	-0.886
H30	3.833	-5.479	0.000
H31	2.299	-5.460	0.886
H32	2.299	-5.460	-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		1.5403	1.5403	2.5736	2.5748	3.9528	3.9537	5.1482	5.1425	6.4851	1.1003	1.1003	2.1678	2.1678	2.1675	2.1675	2.7984	2.7984	2.8010	2.8010	4.2381	4.2381	4.2346	4.2346	5.2611	5.2611	6.0725	5.2977	5.2977	7.3304	6.6988	6.6988
C2	1.5403		2.5736	1.5403	3.9528	2.5748	5.1482	3.9537	6.4851	5.1425	2.1678	2.1678	1.1003	1.1003	2.7984	2.7984	2.1675	2.1675	4.2381	4.2381	2.8010	2.8010	5.2611	5.2611	4.2346	4.2346	7.3304	6.6988	6.6988	6.0725	5.2977	5.2977
C3	1.5403	2.5736		3.9522	1.5401	5.1484	2.5746	6.4908	3.9480	7.7161	2.1679	2.1679	2.7989	2.7989	1.1003	1.1003	4.2358	4.2358	2.1681	2.1681	5.2659	5.2659	2.7968	2.7968	6.6643	6.6643	4.7586	4.2657	4.2657	8.6366	7.8337	7.8337
C4	2.5736	1.5403	3.9522		5.1484	1.5401	6.4908	2.5746	7.7161	3.9480	2.7989	2.7989	2.1679	2.1679	4.2358	4.2358	1.1003	1.1003	5.2659	5.2659	2.1681	2.1681	6.6643	6.6643	2.7968	2.7968	8.6366	7.8337	7.8337	4.7586	4.2657	4.2657
C5	2.5748	3.9528	1.5401	5.1484		6.4913	1.5404	7.7230	2.5677	9.0438	2.8006	2.8006	4.2366	4.2366	2.1675	2.1675	5.2644	5.2644	1.1004	1.1004	6.6692	6.6692	2.1653	2.1653	7.7977	7.7977	3.5211	2.8300	2.8300	9.9043	9.2094	9.2094
C6	3.9528	2.5748	5.1484	1.5401	6.4913		7.7230	1.5404	9.0438	2.5677	4.2366	4.2366	2.8006	2.8006	5.2644	5.2644	2.1675	2.1675	6.6692	6.6692	1.1004	1.1004	7.7977	7.7977	2.1653	2.1653	9.9043	9.2094	9.2094	3.5211	2.8300	2.8300
C7	3.9537	5.1482	2.5746	6.4908	1.5404	7.7230		9.0498	1.5384	10.2907	4.2382	4.2382	5.2640	5.2640	2.7997	2.7997	6.6674	6.6674	2.1674	2.1674	7.8021	7.8021	1.0992	1.0992	9.1742	9.1742	2.1904	2.1845	2.1845	11.2061	10.3890	10.3890
C8	5.1482	3.9537	6.4908	2.5746	7.7230	1.5404	9.0498		10.2907	1.5384	5.2640	5.2640	4.2382	4.2382	6.6674	6.6674	2.7997	2.7997	7.8021	7.8021	2.1674	2.1674	9.1742	9.1742	1.0992	1.0992	11.2061	10.3890	10.3890	2.1904	2.1845	2.1845
C9	5.1425	6.4851	3.9480	7.7161	2.5677	9.0438	1.5384	10.2907		11.6031	5.2586	5.2586	6.6623	6.6623	4.2335	4.2335	7.7934	7.7934	2.7910	2.7910	9.1731	9.1731	2.1695	2.1695	10.3457	10.3457	1.0955	1.0965	1.0965	12.4716	11.7416	11.7416
C10	6.4851	5.1425	7.7161	3.9480	9.0438	2.5677	10.2907	1.5384	11.6031		6.6623	6.6623	5.2586	5.2586	7.7934	7.7934	4.2335	4.2335	9.1731	9.1731	2.7910	2.7910	10.3457	10.3457	2.1695	2.1695	12.4716	11.7416	11.7416	1.0955	1.0965	1.0965
H11	1.1003	2.1678	2.1679	2.7989	2.8006	4.2366	4.2382	5.2640	5.2586	6.6623		1.7616	2.5187	3.0736	3.0735	2.5187	3.1182	2.5730	2.5764	3.1210	4.4276	4.7651	4.7625	4.4252	5.4375	5.1446	6.2379	5.1829	5.4756	7.4321	6.8187	7.0437
H12	1.1003	2.1678	2.1679	2.7989	2.8006	4.2366	4.2382	5.2640	5.2586	6.6623	1.7616		3.0736	2.5187	2.5187	3.0735	2.5730	3.1182	3.1210	2.5764	4.7651	4.4276	4.4252	4.7625	5.1446	5.4375	6.2379	5.4756	5.1829	7.4321	7.0437	6.8187
H13	2.1678	1.1003	2.7989	2.1679	4.2366	2.8006	5.2640	4.2382	6.6623	5.2586	2.5187	3.0736		1.7616	3.1182	2.5730	3.0735	2.5187	4.4276	4.7651	2.5764	3.1210	5.4375	5.1446	4.7625	4.4252	7.4321	6.8187	7.0437	6.2379	5.1829	5.4756
H14	2.1678	1.1003	2.7989	2.1679	4.2366	2.8006	5.2640	4.2382	6.6623	5.2586	3.0736	2.5187	1.7616		2.5730	3.1182	2.5187	3.0735	4.7651	4.4276	3.1210	2.5764	5.1446	5.4375	4.4252	4.7625	7.4321	7.0437	6.8187	6.2379	5.4756	5.1829
H15	2.1675	2.7984	1.1003	4.2358	2.1675	5.2644	2.7997	6.6674	4.2335	7.7934	3.0735	2.5187	3.1182	2.5730		1.7615	4.4253	4.7630	3.0738	2.5190	5.4423	5.1493	2.5716	3.1165	6.7864	7.0111	4.9145	4.7899	4.4523	8.7530	7.9545	7.7559
H16	2.1675	2.7984	1.1003	4.2358	2.1675	5.2644	2.7997	6.6674	4.2335	7.7934	2.5187	3.0735	2.5730	3.1182	1.7615		4.7630	4.4253	2.5190	3.0738	5.1493	5.4423	3.1165	2.5716	7.0111	6.7864	4.9145	4.4523	4.7899	8.7530	7.7559	7.9545
H17	2.7984	2.1675	4.2358	1.1003	5.2644	2.1675	6.6674	2.7997	7.7934	4.2335	3.1182	2.5730	3.0735	2.5187	4.4253	4.7630		1.7615	5.4423	5.1493	3.0738	2.5190	6.7864	7.0111	2.5716	3.1165	8.7530	7.9545	7.7559	4.9145	4.7899	4.4523
H18	2.7984	2.1675	4.2358	1.1003	5.2644	2.1675	6.6674	2.7997	7.7934	4.2335	2.5730	3.1182	2.5187	3.0735	4.7630	4.4253	1.7615		5.1493	5.4423	2.5190	3.0738	7.0111	6.7864	3.1165	2.5716	8.7530	7.7559	7.9545	4.9145	4.4523	4.7899
H19	2.8010	4.2381	2.1681	5.2659	1.1004	6.6692	2.1674	7.8021	2.7910	9.1731	2.5764	3.1210	4.4276	4.7651	3.0738	2.5190	5.4423	5.1493		1.7614	6.7925	7.0172	3.0712	2.5165	7.9191	7.7210	3.7974	2.6065	3.1486	9.9812	9.2984	9.4647
H20	2.8010	4.2381	2.1681	5.2659	1.1004	6.6692	2.1674	7.8021	2.7910	9.1731	3.1210	2.5764	4.7651	4.4276	2.5190	3.0738	5.1493	5.4423	1.7614		7.0172	6.7925	2.5165	3.0712	7.7210	7.9191	3.7974	3.1486	2.6065	9.9812	9.4647	9.2984
H21	4.2381	2.8010	5.2659	2.1681	6.6692	1.1004	7.8021	2.1674	9.1731	2.7910	4.4276	4.7651	2.5764	3.1210	5.4423	5.1493	3.0738	2.5190	6.7925	7.0172		1.7614	7.9191	7.7210	3.0712	2.5165	9.9812	9.2984	9.4647	3.7974	2.6065	3.1486
H22	4.2381	2.8010	5.2659	2.1681	6.6692	1.1004	7.8021	2.1674	9.1731	2.7910	4.7651	4.4276	3.1210	2.5764	5.1493	5.4423	2.5190	3.0738	7.0172	6.7925	1.7614		7.7210	7.9191	2.5165	3.0712	9.9812	9.4647	9.2984	3.7974	3.1486	2.6065
H23	4.2346	5.2611	2.7968	6.6643	2.1653	7.7977	1.0992	9.1742	2.1695	10.3457	4.7625	4.4252	5.4375	5.1446	2.5716	3.1165	6.7864	7.0111	3.0712	2.5165	7.9191	7.7210		1.7596	9.2603	9.4260	2.5133	3.0856	2.5307	11.2930	10.4773	10.3275
H24	4.2346	5.2611	2.7968	6.6643	2.1653	7.7977	1.0992	9.1742	2.1695	10.3457	4.4252	4.7625	5.1446	5.4375	3.1165	2.5716	7.0111	6.7864	2.5165	3.0712	7.7210	7.9191	1.7596		9.4260	9.2603	2.5133	2.5307	3.0856	11.2930	10.3275	10.4773
H25	5.2611	4.2346	6.6643	2.7968	7.7977	2.1653	9.1742	1.0992	10.3457	2.1695	5.4375	5.1446	4.7625	4.4252	6.7864	7.0111	2.5716	3.1165	7.9191	7.7210	3.0712	2.5165	9.2603	9.4260		1.7596	11.2930	10.4773	10.3275	2.5133	3.0856	2.5307
H26	5.2611	4.2346	6.6643	2.7968	7.7977	2.1653	9.1742	1.0992	10.3457	2.1695	5.1446	5.4375	4.4252	4.7625	7.0111	6.7864	3.1165	2.5716	7.7210	7.9191	2.5165	3.0712	9.4260	9.2603	1.7596		11.2930	10.3275	10.4773	2.5133	2.5307	3.0856
H27	6.0725	7.3304	4.7586	8.6366	3.5211	9.9043	2.1904	11.2061	1.0955	12.4716	6.2379	6.2379	7.4321	7.4321	4.9145	4.9145	8.7530	8.7530	3.7974	3.7974	9.9812	9.9812	2.5133	2.5133	11.2930	11.2930		1.7721	1.7721	13.3734	12.5713	12.5713
H28	5.2977	6.6988	4.2657	7.8337	2.8300	9.2094	2.1845	10.3890	1.0965	11.7416	5.1829	5.4756	6.8187	7.0437	4.7899	4.4523	7.9545	7.7559	2.6065	3.1486	9.2984	9.4647	3.0856	2.5307	10.4773	10.3275	1.7721		1.7712	12.5713	11.8478	11.9794
H29	5.2977	6.6988	4.2657	7.8337	2.8300	9.2094	2.1845	10.3890	1.0965	11.7416	5.4756	5.1829	7.0437	6.8187	4.4523	4.7899	7.7559	7.9545	3.1486	2.6065	9.4647	9.2984	2.5307	3.0856	10.3275	10.4773	1.7721	1.7712		12.5713	11.9794	11.8478
H30	7.3304	6.0725	8.6366	4.7586	9.9043	3.5211	11.2061	2.1904	12.4716	1.0955	7.4321	7.4321	6.2379	6.2379	8.7530	8.7530	4.9145	4.9145	9.9812	9.9812	3.7974	3.7974	11.2930	11.2930	2.5133	2.5133	13.3734	12.5713	12.5713		1.7721	1.7721
H31	6.6988	5.2977	7.8337	4.2657	9.2094	2.8300	10.3890	2.1845	11.7416	1.0965	6.8187	7.0437	5.1829	5.4756	7.9545	7.7559	4.7899	4.4523	9.2984	9.4647	2.6065	3.1486	10.4773	10.3275	3.0856	2.5307	12.5713	11.8478	11.9794	1.7721		1.7712
H32	6.6988	5.2977	7.8337	4.2657	9.2094	2.8300	10.3890	2.1845	11.7416	1.0965	7.0437	6.8187	5.4756	5.1829	7.7559	7.9545	4.4523	4.7899	9.4647	9.2984	3.1486	2.6065	10.3275	10.4773	2.5307	3.0856	12.5713	11.9794	11.8478	1.7721	1.7712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.326		C1	C2	H13	109.226
C1	C2	H14	109.226		C1	C3	C5	113.414
C1	C3	H15	109.206		C1	C3	H16	109.206
C2	C1	C3	113.326		C2	C1	H11	109.226
C2	C1	H12	109.226		C2	C4	C6	113.414
C2	C4	H17	109.206		C2	C4	H18	109.206
C3	C1	H11	109.234		C3	C1	H12	109.234
C3	C5	C7	113.389		C3	C5	H19	109.259
C3	C5	H20	109.259		C4	C2	H13	109.234
C4	C2	H14	109.234		C4	C6	C8	113.389
C4	C6	H21	109.259		C4	C6	H22	109.259
C5	C3	H15	109.215		C5	C3	H16	109.215
C5	C7	C9	113.018		C5	C7	H23	109.086
C5	C7	H24	109.086		C6	C4	H17	109.215
C6	C4	H18	109.215		C6	C8	C10	113.018
C6	C8	H25	109.086		C6	C8	H26	109.086
C7	C5	H19	109.180		C7	C5	H20	109.180
C7	C9	H27	111.415		C7	C9	H28	110.886
C7	C9	H29	110.886		C8	C6	H21	109.180
C8	C6	H22	109.180		C8	C10	H30	111.415
C8	C10	H31	110.886		C8	C10	H32	110.886
C9	C7	H23	109.549		C9	C7	H24	109.549
C10	C8	H25	109.549		C10	C8	H26	109.549
H11	C1	H12	106.358		H13	C2	H14	106.358
H15	C3	H16	106.343		H17	C4	H18	106.343
H19	C5	H20	106.332		H21	C6	H22	106.332
H23	C7	H24	106.332		H25	C8	H26	106.332
H27	C9	H28	107.885		H27	C9	H29	107.885
H28	C9	H29	107.731		H30	C10	H31	107.885
H30	C10	H32	107.885		H31	C10	H32	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.248
2	C	-0.248
3	C	-0.248
4	C	-0.248
5	C	-0.241
6	C	-0.241
7	C	-0.247
8	C	-0.247
9	C	-0.409
10	C	-0.409
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124
19	H	0.123
20	H	0.123
21	H	0.123
22	H	0.123
23	H	0.126
24	H	0.126
25	H	0.126
26	H	0.126
27	H	0.132
28	H	0.133
29	H	0.133
30	H	0.132
31	H	0.133
32	H	0.133

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 -69.532 0.063 0.000 y 0.063 -70.516 0.000 z 0.000 0.000 -68.116

Traceless   x y z x -0.216 0.063 0.000 y 0.063 -1.692 0.000 z 0.000 0.000 1.908

Polar 3z2-r2 3.816 x2-y2 0.984 xy 0.063 xz 0.000 yz 0.000

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

	x	y	z
x	15.669	-2.580	0.000
y	-2.580	18.216	0.000
z	0.000	0.000	13.862

<r²> (average value of r²) Ų

<r2>	1276.468
(<r2>)1/2	35.728