All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-394.382844
Energy at 298.15K	-394.406588
HF Energy	-394.382844
Nuclear repulsion energy	519.903430

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 mPW1PW91/cc-pVTZ

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	3119	2992	0.00
2	Ag	3045	2920	0.00
3	Ag	3037	2913	0.00
4	Ag	3026	2903	0.00
5	Ag	3021	2897	0.00
6	Ag	3019	2896	0.00
7	Ag	1512	1450	0.00
8	Ag	1502	1441	0.00
9	Ag	1490	1430	0.00
10	Ag	1487	1426	0.00
11	Ag	1483	1423	0.00
12	Ag	1414	1356	0.00
13	Ag	1409	1352	0.00
14	Ag	1405	1347	0.00
15	Ag	1354	1299	0.00
16	Ag	1278	1226	0.00
17	Ag	1167	1119	0.00
18	Ag	1095	1050	0.00
19	Ag	1089	1044	0.00
20	Ag	1048	1005	0.00
21	Ag	1036	994	0.00
22	Ag	903	867	0.00
23	Ag	502	481	0.00
24	Ag	355	341	0.00
25	Ag	224	215	0.00
26	Ag	132	127	0.00
27	Au	3113	2986	119.50
28	Au	3086	2960	173.69
29	Au	3072	2947	4.63
30	Au	3054	2929	0.07
31	Au	3040	2916	0.06
32	Au	1499	1438	14.91
33	Au	1341	1287	0.00
34	Au	1335	1280	0.83
35	Au	1297	1244	0.10
36	Au	1228	1178	0.03
37	Au	1054	1011	0.11
38	Au	928	890	0.55
39	Au	802	769	0.85
40	Au	738	708	1.54
41	Au	731	701	8.59
42	Au	246	236	0.00
43	Au	156	149	0.00
44	Au	128	123	0.00
45	Au	56	54	0.01
46	Au	30	28	0.00
47	Bg	3113	2986	0.00
48	Bg	3080	2954	0.00
49	Bg	3063	2938	0.00
50	Bg	3046	2921	0.00
51	Bg	3039	2915	0.00
52	Bg	1499	1438	0.00
53	Bg	1342	1288	0.00
54	Bg	1331	1277	0.00
55	Bg	1323	1269	0.00
56	Bg	1263	1212	0.00
57	Bg	1207	1158	0.00
58	Bg	996	955	0.00
59	Bg	861	826	0.00
60	Bg	760	729	0.00
61	Bg	731	701	0.00
62	Bg	245	235	0.00
63	Bg	164	158	0.00
64	Bg	109	105	0.00
65	Bg	77	73	0.00
66	Bu	3119	2992	77.20
67	Bu	3045	2920	102.24
68	Bu	3039	2915	199.10
69	Bu	3032	2909	8.85
70	Bu	3021	2898	3.21
71	Bu	3019	2895	0.24
72	Bu	1515	1453	17.78
73	Bu	1508	1446	2.09
74	Bu	1496	1435	1.05
75	Bu	1486	1426	0.36
76	Bu	1483	1423	0.00
77	Bu	1414	1357	1.26
78	Bu	1410	1353	5.60
79	Bu	1385	1328	0.74
80	Bu	1317	1263	0.89
81	Bu	1239	1188	0.75
82	Bu	1123	1077	5.63
83	Bu	1094	1049	0.22
84	Bu	1070	1026	0.45
85	Bu	1008	966	0.00
86	Bu	912	874	4.18
87	Bu	471	452	0.04
88	Bu	401	385	0.12
89	Bu	237	228	0.01
90	Bu	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66616.0 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 63898.0 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 mPW1PW91/cc-pVTZ

A	B	C
0.28692	0.00852	0.00841

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.761	0.000
C2	0.002	-0.761	0.000
C3	-1.400	1.362	0.000
C4	1.400	-1.362	0.000
C5	-1.410	2.883	0.000
C6	1.410	-2.883	0.000
C7	-2.808	3.482	0.000
C8	2.808	-3.482	0.000
C9	-2.808	5.002	0.000
C10	2.808	-5.002	0.000
H11	0.548	1.124	0.874
H12	0.548	1.124	-0.874
H13	-0.548	-1.124	0.874
H14	-0.548	-1.124	-0.874
H15	-1.950	0.997	-0.874
H16	-1.950	0.997	0.874
H17	1.950	-0.997	-0.874
H18	1.950	-0.997	0.874
H19	-0.861	3.249	0.874
H20	-0.861	3.249	-0.874
H21	0.861	-3.249	0.874
H22	0.861	-3.249	-0.874
H23	-3.356	3.116	-0.873
H24	-3.356	3.116	0.873
H25	3.356	-3.116	-0.873
H26	3.356	-3.116	0.873
H27	-3.822	5.404	0.000
H28	-2.296	5.396	0.880
H29	-2.296	5.396	-0.880
H30	3.822	-5.404	0.000
H31	2.296	-5.396	0.880
H32	2.296	-5.396	-0.880

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		1.5214	1.5213	2.5439	2.5469	3.9080	3.9091	5.0893	5.0859	6.4118	1.0949	1.0949	2.1481	2.1481	2.1475	2.1475	2.7683	2.7683	2.7739	2.7739	4.1940	4.1940	4.1901	4.1901	5.2026	5.2026	6.0129	5.2458	5.2458	7.2548	6.6299	6.6299
C2	1.5214		2.5439	1.5213	3.9080	2.5469	5.0893	3.9091	6.4118	5.0859	2.1481	2.1481	1.0949	1.0949	2.7683	2.7683	2.1475	2.1475	4.1940	4.1940	2.7739	2.7739	5.2026	5.2026	4.1901	4.1901	7.2548	6.6299	6.6299	6.0129	5.2458	5.2458
C3	1.5213	2.5439		3.9060	1.5212	5.0908	2.5454	6.4167	3.9033	7.6298	2.1482	2.1482	2.7694	2.7694	1.0950	1.0950	4.1890	4.1890	2.1485	2.1485	5.2095	5.2095	2.7687	2.7687	6.5901	6.5901	4.7125	4.2245	4.2245	8.5469	7.7524	7.7524
C4	2.5439	1.5213	3.9060		5.0908	1.5212	6.4167	2.5454	7.6298	3.9033	2.7694	2.7694	2.1482	2.1482	4.1890	4.1890	1.0950	1.0950	5.2095	5.2095	2.1485	2.1485	6.5901	6.5901	2.7687	2.7687	8.5469	7.7524	7.7524	4.7125	4.2245	4.2245
C5	2.5469	3.9080	1.5212	5.0908		6.4189	1.5215	7.6362	2.5390	8.9429	2.7736	2.7736	4.1910	4.1910	2.1474	2.1474	5.2066	5.2066	1.0951	1.0951	6.5977	6.5977	2.1459	2.1459	7.7112	7.7112	3.4893	2.8056	2.8056	9.8008	9.1130	9.1130
C6	3.9080	2.5469	5.0908	1.5212	6.4189		7.6362	1.5215	8.9429	2.5390	4.1910	4.1910	2.7736	2.7736	5.2066	5.2066	2.1474	2.1474	6.5977	6.5977	1.0951	1.0951	7.7112	7.7112	2.1459	2.1459	9.8008	9.1130	9.1130	3.4893	2.8056	2.8056
C7	3.9091	5.0893	2.5454	6.4167	1.5215	7.6362		8.9470	1.5202	10.1752	4.1943	4.1943	5.2046	5.2046	2.7703	2.7703	6.5930	6.5930	2.1475	2.1475	7.7162	7.7162	1.0939	1.0939	9.0716	9.0716	2.1731	2.1676	2.1676	11.0875	10.2783	10.2783
C8	5.0893	3.9091	6.4167	2.5454	7.6362	1.5215	8.9470		10.1752	1.5202	5.2046	5.2046	4.1943	4.1943	6.5930	6.5930	2.7703	2.7703	7.7162	7.7162	2.1475	2.1475	9.0716	9.0716	1.0939	1.0939	11.0875	10.2783	10.2783	2.1731	2.1676	2.1676
C9	5.0859	6.4118	3.9033	7.6298	2.5390	8.9429	1.5202	10.1752		11.4735	5.2031	5.2031	6.5882	6.5882	4.1881	4.1881	7.7071	7.7071	2.7622	2.7622	9.0729	9.0729	2.1498	2.1498	10.2306	10.2306	1.0904	1.0916	1.0916	12.3394	11.6166	11.6166
C10	6.4118	5.0859	7.6298	3.9033	8.9429	2.5390	10.1752	1.5202	11.4735		6.5882	6.5882	5.2031	5.2031	7.7071	7.7071	4.1881	4.1881	9.0729	9.0729	2.7622	2.7622	10.2306	10.2306	2.1498	2.1498	12.3394	11.6166	11.6166	1.0904	1.0916	1.0916
H11	1.0949	2.1481	2.1482	2.7694	2.7736	4.1910	4.1943	5.2046	5.2031	6.5882		1.7479	2.5013	3.0515	3.0512	2.5010	3.0852	2.5425	2.5500	3.0915	4.3846	4.7202	4.7184	4.3830	5.3770	5.0852	6.1794	5.1319	5.4234	7.3553	6.7498	6.9740
H12	1.0949	2.1481	2.1482	2.7694	2.7736	4.1910	4.1943	5.2046	5.2031	6.5882	1.7479		3.0515	2.5013	2.5010	3.0512	2.5425	3.0852	3.0915	2.5500	4.7202	4.3846	4.3830	4.7184	5.0852	5.3770	6.1794	5.4234	5.1319	7.3553	6.9740	6.7498
H13	2.1481	1.0949	2.7694	2.1482	4.1910	2.7736	5.2046	4.1943	6.5882	5.2031	2.5013	3.0515		1.7479	3.0852	2.5425	3.0512	2.5010	4.3846	4.7202	2.5500	3.0915	5.3770	5.0852	4.7184	4.3830	7.3553	6.7498	6.9740	6.1794	5.1319	5.4234
H14	2.1481	1.0949	2.7694	2.1482	4.1910	2.7736	5.2046	4.1943	6.5882	5.2031	3.0515	2.5013	1.7479		2.5425	3.0852	2.5010	3.0512	4.7202	4.3846	3.0915	2.5500	5.0852	5.3770	4.3830	4.7184	7.3553	6.9740	6.7498	6.1794	5.4234	5.1319
H15	2.1475	2.7683	1.0950	4.1890	2.1474	5.2066	2.7703	6.5930	4.1881	7.7071	3.0512	2.5010	3.0852	2.5425		1.7476	4.3797	4.7155	3.0515	2.5014	5.3840	5.0925	2.5427	3.0850	6.7132	6.9368	4.8673	4.7475	4.4118	8.6636	7.8722	7.6744
H16	2.1475	2.7683	1.0950	4.1890	2.1474	5.2066	2.7703	6.5930	4.1881	7.7071	2.5010	3.0512	2.5425	3.0852	1.7476		4.7155	4.3797	2.5014	3.0515	5.0925	5.3840	3.0850	2.5427	6.9368	6.7132	4.8673	4.4118	4.7475	8.6636	7.6744	7.8722
H17	2.7683	2.1475	4.1890	1.0950	5.2066	2.1474	6.5930	2.7703	7.7071	4.1881	3.0852	2.5425	3.0512	2.5010	4.3797	4.7155		1.7476	5.3840	5.0925	3.0515	2.5014	6.7132	6.9368	2.5427	3.0850	8.6636	7.8722	7.6744	4.8673	4.7475	4.4118
H18	2.7683	2.1475	4.1890	1.0950	5.2066	2.1474	6.5930	2.7703	7.7071	4.1881	2.5425	3.0852	2.5010	3.0512	4.7155	4.3797	1.7476		5.0925	5.3840	2.5014	3.0515	6.9368	6.7132	3.0850	2.5427	8.6636	7.6744	7.8722	4.8673	4.4118	4.7475
H19	2.7739	4.1940	2.1485	5.2095	1.0951	6.5977	2.1475	7.7162	2.7622	9.0729	2.5500	3.0915	4.3846	4.7202	3.0515	2.5014	5.3840	5.0925		1.7477	6.7230	6.9465	3.0491	2.4990	7.8325	7.6352	3.7652	2.5819	3.1212	9.8782	9.2034	9.3690
H20	2.7739	4.1940	2.1485	5.2095	1.0951	6.5977	2.1475	7.7162	2.7622	9.0729	3.0915	2.5500	4.7202	4.3846	2.5014	3.0515	5.0925	5.3840	1.7477		6.9465	6.7230	2.4990	3.0491	7.6352	7.8325	3.7652	3.1212	2.5819	9.8782	9.3690	9.2034
H21	4.1940	2.7739	5.2095	2.1485	6.5977	1.0951	7.7162	2.1475	9.0729	2.7622	4.3846	4.7202	2.5500	3.0915	5.3840	5.0925	3.0515	2.5014	6.7230	6.9465		1.7477	7.8325	7.6352	3.0491	2.4990	9.8782	9.2034	9.3690	3.7652	2.5819	3.1212
H22	4.1940	2.7739	5.2095	2.1485	6.5977	1.0951	7.7162	2.1475	9.0729	2.7622	4.7202	4.3846	3.0915	2.5500	5.0925	5.3840	2.5014	3.0515	6.9465	6.7230	1.7477		7.6352	7.8325	2.4990	3.0491	9.8782	9.3690	9.2034	3.7652	3.1212	2.5819
H23	4.1901	5.2026	2.7687	6.5901	2.1459	7.7112	1.0939	9.0716	2.1498	10.2306	4.7184	4.3830	5.3770	5.0852	2.5427	3.0850	6.7132	6.9368	3.0491	2.4990	7.8325	7.6352		1.7465	9.1588	9.3238	2.4935	3.0652	2.5142	11.1749	10.3664	10.2171
H24	4.1901	5.2026	2.7687	6.5901	2.1459	7.7112	1.0939	9.0716	2.1498	10.2306	4.3830	4.7184	5.0852	5.3770	3.0850	2.5427	6.9368	6.7132	2.4990	3.0491	7.6352	7.8325	1.7465		9.3238	9.1588	2.4935	2.5142	3.0652	11.1749	10.2171	10.3664
H25	5.2026	4.1901	6.5901	2.7687	7.7112	2.1459	9.0716	1.0939	10.2306	2.1498	5.3770	5.0852	4.7184	4.3830	6.7132	6.9368	2.5427	3.0850	7.8325	7.6352	3.0491	2.4990	9.1588	9.3238		1.7465	11.1749	10.3664	10.2171	2.4935	3.0652	2.5142
H26	5.2026	4.1901	6.5901	2.7687	7.7112	2.1459	9.0716	1.0939	10.2306	2.1498	5.0852	5.3770	4.3830	4.7184	6.9368	6.7132	3.0850	2.5427	7.6352	7.8325	2.4990	3.0491	9.3238	9.1588	1.7465		11.1749	10.2171	10.3664	2.4935	2.5142	3.0652
H27	6.0129	7.2548	4.7125	8.5469	3.4893	9.8008	2.1731	11.0875	1.0904	12.3394	6.1794	6.1794	7.3553	7.3553	4.8673	4.8673	8.6636	8.6636	3.7652	3.7652	9.8782	9.8782	2.4935	2.4935	11.1749	11.1749		1.7615	1.7615	13.2385	12.4436	12.4436
H28	5.2458	6.6299	4.2245	7.7524	2.8056	9.1130	2.1676	10.2783	1.0916	11.6166	5.1319	5.4234	6.7498	6.9740	4.7475	4.4118	7.8722	7.6744	2.5819	3.1212	9.2034	9.3690	3.0652	2.5142	10.3664	10.2171	1.7615		1.7599	12.4436	11.7276	11.8589
H29	5.2458	6.6299	4.2245	7.7524	2.8056	9.1130	2.1676	10.2783	1.0916	11.6166	5.4234	5.1319	6.9740	6.7498	4.4118	4.7475	7.6744	7.8722	3.1212	2.5819	9.3690	9.2034	2.5142	3.0652	10.2171	10.3664	1.7615	1.7599		12.4436	11.8589	11.7276
H30	7.2548	6.0129	8.5469	4.7125	9.8008	3.4893	11.0875	2.1731	12.3394	1.0904	7.3553	7.3553	6.1794	6.1794	8.6636	8.6636	4.8673	4.8673	9.8782	9.8782	3.7652	3.7652	11.1749	11.1749	2.4935	2.4935	13.2385	12.4436	12.4436		1.7615	1.7615
H31	6.6299	5.2458	7.7524	4.2245	9.1130	2.8056	10.2783	2.1676	11.6166	1.0916	6.7498	6.9740	5.1319	5.4234	7.8722	7.6744	4.7475	4.4118	9.2034	9.3690	2.5819	3.1212	10.3664	10.2171	3.0652	2.5142	12.4436	11.7276	11.8589	1.7615		1.7599
H32	6.6299	5.2458	7.7524	4.2245	9.1130	2.8056	10.2783	2.1676	11.6166	1.0916	6.9740	6.7498	5.4234	5.1319	7.6744	7.8722	4.4118	4.7475	9.3690	9.2034	3.1212	2.5819	10.2171	10.3664	2.5142	3.0652	12.4436	11.8589	11.7276	1.7615	1.7599

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.451		C1	C2	H13	109.294
C1	C2	H14	109.294		C1	C3	C5	113.671
C1	C3	H15	109.248		C1	C3	H16	109.248
C2	C1	C3	113.451		C2	C1	H11	109.294
C2	C1	H12	109.294		C2	C4	C6	113.671
C2	C4	H17	109.248		C2	C4	H18	109.248
C3	C1	H11	109.305		C3	C1	H12	109.305
C3	C5	C7	113.559		C3	C5	H19	109.331
C3	C5	H20	109.331		C4	C2	H13	109.305
C4	C2	H14	109.305		C4	C6	C8	113.559
C4	C6	H21	109.331		C4	C6	H22	109.331
C5	C3	H15	109.250		C5	C3	H16	109.250
C5	C7	C9	113.175		C5	C7	H23	109.170
C5	C7	H24	109.170		C6	C4	H17	109.250
C6	C4	H18	109.250		C6	C8	C10	113.175
C6	C8	H25	109.170		C6	C8	H26	109.170
C7	C5	H19	109.229		C7	C5	H20	109.229
C7	C9	H27	111.636		C7	C9	H28	111.120
C7	C9	H29	111.120		C8	C6	H21	109.229
C8	C6	H22	109.229		C8	C10	H30	111.636
C8	C10	H31	111.120		C8	C10	H32	111.120
C9	C7	H23	109.567		C9	C7	H24	109.567
C10	C8	H25	109.567		C10	C8	H26	109.567
H11	C1	H12	105.915		H13	C2	H14	105.915
H15	C3	H16	105.880		H17	C4	H18	105.880
H19	C5	H20	105.878		H21	C6	H22	105.878
H23	C7	H24	105.935		H25	C8	H26	105.935
H27	C9	H28	107.667		H27	C9	H29	107.667
H28	C9	H29	107.437		H30	C10	H31	107.667
H30	C10	H32	107.667		H31	C10	H32	107.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.146
2	C	-0.146
3	C	-0.143
4	C	-0.143
5	C	-0.136
6	C	-0.136
7	C	-0.143
8	C	-0.143
9	C	-0.270
10	C	-0.270
11	H	0.073
12	H	0.073
13	H	0.073
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.073
18	H	0.073
19	H	0.072
20	H	0.072
21	H	0.072
22	H	0.072
23	H	0.075
24	H	0.075
25	H	0.075
26	H	0.075
27	H	0.087
28	H	0.082
29	H	0.082
30	H	0.087
31	H	0.082
32	H	0.082

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 -68.867 0.220 0.000 y 0.220 -70.654 0.000 z 0.000 0.000 -66.753

Traceless   x y z x -0.163 0.220 0.000 y 0.220 -2.844 0.000 z 0.000 0.000 3.007

Polar 3z2-r2 6.014 x2-y2 1.787 xy 0.220 xz 0.000 yz 0.000

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

	x	y	z
x	18.179	-3.249	0.000
y	-3.249	21.648	0.000
z	0.000	0.000	15.203

<r²> (average value of r²) Ų

<r2>	1249.337
(<r2>)1/2	35.346