All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-394.337185
Energy at 298.15K	-394.360876
HF Energy	-394.337185
Nuclear repulsion energy	518.946837

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 B3PW91/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	3101	2982	0.00
2	Ag	3028	2912	0.00
3	Ag	3020	2904	0.00
4	Ag	3010	2894	0.00
5	Ag	3004	2889	0.00
6	Ag	3002	2887	0.00
7	Ag	1505	1447	0.00
8	Ag	1495	1437	0.00
9	Ag	1484	1427	0.00
10	Ag	1480	1423	0.00
11	Ag	1476	1420	0.00
12	Ag	1406	1352	0.00
13	Ag	1400	1346	0.00
14	Ag	1395	1342	0.00
15	Ag	1347	1296	0.00
16	Ag	1273	1225	0.00
17	Ag	1158	1113	0.00
18	Ag	1085	1044	0.00
19	Ag	1079	1038	0.00
20	Ag	1039	1000	0.00
21	Ag	1026	987	0.00
22	Ag	897	862	0.00
23	Ag	499	480	0.00
24	Ag	354	340	0.00
25	Ag	223	214	0.00
26	Ag	132	127	0.00
27	Au	3096	2977	121.25
28	Au	3069	2951	177.19
29	Au	3055	2937	5.03
30	Au	3036	2920	0.04
31	Au	3023	2907	0.05
32	Au	1492	1435	14.65
33	Au	1335	1284	0.00
34	Au	1328	1277	0.83
35	Au	1290	1241	0.10
36	Au	1222	1175	0.02
37	Au	1051	1010	0.11
38	Au	925	889	0.55
39	Au	799	768	0.84
40	Au	735	707	1.52
41	Au	728	700	8.60
42	Au	245	236	0.00
43	Au	155	149	0.00
44	Au	127	122	0.00
45	Au	57	55	0.01
46	Au	30	29	0.00
47	Bg	3096	2977	0.00
48	Bg	3062	2945	0.00
49	Bg	3046	2929	0.00
50	Bg	3028	2912	0.00
51	Bg	3021	2905	0.00
52	Bg	1492	1435	0.00
53	Bg	1336	1285	0.00
54	Bg	1325	1274	0.00
55	Bg	1316	1266	0.00
56	Bg	1257	1209	0.00
57	Bg	1200	1154	0.00
58	Bg	993	954	0.00
59	Bg	858	825	0.00
60	Bg	757	728	0.00
61	Bg	728	700	0.00
62	Bg	244	235	0.00
63	Bg	163	157	0.00
64	Bg	109	105	0.00
65	Bg	76	73	0.00
66	Bu	3101	2982	78.65
67	Bu	3028	2912	105.70
68	Bu	3022	2906	205.95
69	Bu	3016	2900	6.00
70	Bu	3005	2890	2.96
71	Bu	3002	2887	0.24
72	Bu	1508	1450	16.98
73	Bu	1500	1443	2.13
74	Bu	1489	1432	1.10
75	Bu	1480	1423	0.36
76	Bu	1476	1420	0.00
77	Bu	1406	1352	2.73
78	Bu	1400	1347	3.65
79	Bu	1377	1324	0.92
80	Bu	1311	1261	0.98
81	Bu	1234	1187	0.85
82	Bu	1116	1073	5.68
83	Bu	1084	1042	0.21
84	Bu	1060	1019	0.46
85	Bu	998	959	0.00
86	Bu	906	871	4.08
87	Bu	469	451	0.04
88	Bu	398	383	0.12
89	Bu	237	228	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66250.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 63706.8 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 B3PW91/cc-pVTZ

A	B	C
0.28630	0.00849	0.00837

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.762	0.000
C2	0.002	-0.762	0.000
C3	-1.401	1.366	0.000
C4	1.401	-1.366	0.000
C5	-1.411	2.890	0.000
C6	1.411	-2.890	0.000
C7	-2.811	3.492	0.000
C8	2.811	-3.492	0.000
C9	-2.811	5.015	0.000
C10	2.811	-5.015	0.000
H11	0.549	1.126	0.875
H12	0.549	1.126	-0.875
H13	-0.549	-1.126	0.875
H14	-0.549	-1.126	-0.875
H15	-1.952	1.002	-0.875
H16	-1.952	1.002	0.875
H17	1.952	-1.002	-0.875
H18	1.952	-1.002	0.875
H19	-0.861	3.256	0.875
H20	-0.861	3.256	-0.875
H21	0.861	-3.256	0.875
H22	0.861	-3.256	-0.875
H23	-3.360	3.126	-0.874
H24	-3.360	3.126	0.874
H25	3.360	-3.126	-0.874
H26	3.360	-3.126	0.874
H27	-3.826	5.417	0.000
H28	-2.299	5.409	0.881
H29	-2.299	5.409	-0.881
H30	3.826	-5.417	0.000
H31	2.299	-5.409	0.881
H32	2.299	-5.409	-0.881

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		1.5244	1.5241	2.5494	2.5521	3.9162	3.9171	5.1003	5.0968	6.4256	1.0961	1.0961	2.1515	2.1515	2.1508	2.1508	2.7740	2.7740	2.7792	2.7792	4.2022	4.2022	4.1986	4.1986	5.2140	5.2140	6.0242	5.2581	5.2581	7.2688	6.6451	6.6451
C2	1.5244		2.5494	1.5241	3.9162	2.5521	5.1003	3.9171	6.4256	5.0968	2.1515	2.1515	1.0961	1.0961	2.7740	2.7740	2.1508	2.1508	4.2022	4.2022	2.7792	2.7792	5.2140	5.2140	4.1986	4.1986	7.2688	6.6451	6.6451	6.0242	5.2581	5.2581
C3	1.5241	2.5494		3.9143	1.5240	5.1016	2.5508	6.4303	3.9115	7.6462	2.1514	2.1514	2.7750	2.7750	1.0962	1.0962	4.1975	4.1975	2.1517	2.1517	5.2203	5.2203	2.7744	2.7744	6.6042	6.6042	4.7209	4.2341	4.2341	8.5638	7.7702	7.7702
C4	2.5494	1.5241	3.9143		5.1016	1.5240	6.4303	2.5508	7.6462	3.9115	2.7750	2.7750	2.1514	2.1514	4.1975	4.1975	1.0962	1.0962	5.2203	5.2203	2.1517	2.1517	6.6042	6.6042	2.7744	2.7744	8.5638	7.7702	7.7702	4.7209	4.2341	4.2341
C5	2.5521	3.9162	1.5240	5.1016		6.4324	1.5243	7.6524	2.5446	8.9619	2.7788	2.7788	4.1994	4.1994	2.1506	2.1506	5.2175	5.2175	1.0963	1.0963	6.6111	6.6111	2.1493	2.1493	7.7279	7.7279	3.4954	2.8125	2.8125	9.8201	9.1335	9.1335
C6	3.9162	2.5521	5.1016	1.5240	6.4324		7.6524	1.5243	8.9619	2.5446	4.1994	4.1994	2.7788	2.7788	5.2175	5.2175	2.1506	2.1506	6.6111	6.6111	1.0963	1.0963	7.7279	7.7279	2.1493	2.1493	9.8201	9.1335	9.1335	3.4954	2.8125	2.8125
C7	3.9171	5.1003	2.5508	6.4303	1.5243	7.6524		8.9661	1.5228	10.1970	4.2023	4.2023	5.2158	5.2158	2.7758	2.7758	6.6068	6.6068	2.1507	2.1507	7.7324	7.7324	1.0952	1.0952	9.0911	9.0911	2.1760	2.1713	2.1713	11.1097	10.3016	10.3016
C8	5.1003	3.9171	6.4303	2.5508	7.6524	1.5243	8.9661		10.1970	1.5228	5.2158	5.2158	4.2023	4.2023	6.6068	6.6068	2.7758	2.7758	7.7324	7.7324	2.1507	2.1507	9.0911	9.0911	1.0952	1.0952	11.1097	10.3016	10.3016	2.1760	2.1713	2.1713
C9	5.0968	6.4256	3.9115	7.6462	2.5446	8.9619	1.5228	10.1970		11.4981	5.2140	5.2140	6.6020	6.6020	4.1963	4.1963	7.7236	7.7236	2.7680	2.7680	9.0919	9.0919	2.1525	2.1525	10.2529	10.2529	1.0918	1.0929	1.0929	12.3643	11.6427	11.6427
C10	6.4256	5.0968	7.6462	3.9115	8.9619	2.5446	10.1970	1.5228	11.4981		6.6020	6.6020	5.2140	5.2140	7.7236	7.7236	4.1963	4.1963	9.0919	9.0919	2.7680	2.7680	10.2529	10.2529	2.1525	2.1525	12.3643	11.6427	11.6427	1.0918	1.0929	1.0929
H11	1.0961	2.1515	2.1514	2.7750	2.7788	4.1994	4.2023	5.2158	5.2140	6.6020		1.7496	2.5052	3.0557	3.0553	2.5048	3.0909	2.5482	2.5551	3.0967	4.3931	4.7287	4.7270	4.3916	5.3884	5.0967	6.1908	5.1442	5.4355	7.3693	6.7651	6.9892
H12	1.0961	2.1515	2.1514	2.7750	2.7788	4.1994	4.2023	5.2158	5.2140	6.6020	1.7496		3.0557	2.5052	2.5048	3.0553	2.5482	3.0909	3.0967	2.5551	4.7287	4.3931	4.3916	4.7270	5.0967	5.3884	6.1908	5.4355	5.1442	7.3693	6.9892	6.7651
H13	2.1515	1.0961	2.7750	2.1514	4.1994	2.7788	5.2158	4.2023	6.6020	5.2140	2.5052	3.0557		1.7496	3.0909	2.5482	3.0553	2.5048	4.3931	4.7287	2.5551	3.0967	5.3884	5.0967	4.7270	4.3916	7.3693	6.7651	6.9892	6.1908	5.1442	5.4355
H14	2.1515	1.0961	2.7750	2.1514	4.1994	2.7788	5.2158	4.2023	6.6020	5.2140	3.0557	2.5052	1.7496		2.5482	3.0909	2.5048	3.0553	4.7287	4.3931	3.0967	2.5551	5.0967	5.3884	4.3916	4.7270	7.3693	6.9892	6.7651	6.1908	5.4355	5.1442
H15	2.1508	2.7740	1.0962	4.1975	2.1506	5.2175	2.7758	6.6068	4.1963	7.7236	3.0553	2.5048	3.0909	2.5482		1.7493	4.3885	4.7243	3.0555	2.5051	5.3948	5.1033	2.5485	3.0908	6.7275	6.9510	4.8755	4.7571	4.4213	8.6806	7.8901	7.6923
H16	2.1508	2.7740	1.0962	4.1975	2.1506	5.2175	2.7758	6.6068	4.1963	7.7236	2.5048	3.0553	2.5482	3.0909	1.7493		4.7243	4.3885	2.5051	3.0555	5.1033	5.3948	3.0908	2.5485	6.9510	6.7275	4.8755	4.4213	4.7571	8.6806	7.6923	7.8901
H17	2.7740	2.1508	4.1975	1.0962	5.2175	2.1506	6.6068	2.7758	7.7236	4.1963	3.0909	2.5482	3.0553	2.5048	4.3885	4.7243		1.7493	5.3948	5.1033	3.0555	2.5051	6.7275	6.9510	2.5485	3.0908	8.6806	7.8901	7.6923	4.8755	4.7571	4.4213
H18	2.7740	2.1508	4.1975	1.0962	5.2175	2.1506	6.6068	2.7758	7.7236	4.1963	2.5482	3.0909	2.5048	3.0553	4.7243	4.3885	1.7493		5.1033	5.3948	2.5051	3.0555	6.9510	6.7275	3.0908	2.5485	8.6806	7.6923	7.8901	4.8755	4.4213	4.7571
H19	2.7792	4.2022	2.1517	5.2203	1.0963	6.6111	2.1507	7.7324	2.7680	9.0919	2.5551	3.0967	4.3931	4.7287	3.0555	2.5051	5.3948	5.1033		1.7494	6.7365	6.9599	3.0533	2.5029	7.8491	7.6518	3.7719	2.5891	3.1282	9.8973	9.2237	9.3894
H20	2.7792	4.2022	2.1517	5.2203	1.0963	6.6111	2.1507	7.7324	2.7680	9.0919	3.0967	2.5551	4.7287	4.3931	2.5051	3.0555	5.1033	5.3948	1.7494		6.9599	6.7365	2.5029	3.0533	7.6518	7.8491	3.7719	3.1282	2.5891	9.8973	9.3894	9.2237
H21	4.2022	2.7792	5.2203	2.1517	6.6111	1.0963	7.7324	2.1507	9.0919	2.7680	4.3931	4.7287	2.5551	3.0967	5.3948	5.1033	3.0555	2.5051	6.7365	6.9599		1.7494	7.8491	7.6518	3.0533	2.5029	9.8973	9.2237	9.3894	3.7719	2.5891	3.1282
H22	4.2022	2.7792	5.2203	2.1517	6.6111	1.0963	7.7324	2.1507	9.0919	2.7680	4.7287	4.3931	3.0967	2.5551	5.1033	5.3948	2.5051	3.0555	6.9599	6.7365	1.7494		7.6518	7.8491	2.5029	3.0533	9.8973	9.3894	9.2237	3.7719	3.1282	2.5891
H23	4.1986	5.2140	2.7744	6.6042	2.1493	7.7279	1.0952	9.0911	2.1525	10.2529	4.7270	4.3916	5.3884	5.0967	2.5485	3.0908	6.7275	6.9510	3.0533	2.5029	7.8491	7.6518		1.7483	9.1787	9.3437	2.4959	3.0693	2.5181	11.1976	10.3901	10.2408
H24	4.1986	5.2140	2.7744	6.6042	2.1493	7.7279	1.0952	9.0911	2.1525	10.2529	4.3916	4.7270	5.0967	5.3884	3.0908	2.5485	6.9510	6.7275	2.5029	3.0533	7.6518	7.8491	1.7483		9.3437	9.1787	2.4959	2.5181	3.0693	11.1976	10.2408	10.3901
H25	5.2140	4.1986	6.6042	2.7744	7.7279	2.1493	9.0911	1.0952	10.2529	2.1525	5.3884	5.0967	4.7270	4.3916	6.7275	6.9510	2.5485	3.0908	7.8491	7.6518	3.0533	2.5029	9.1787	9.3437		1.7483	11.1976	10.3901	10.2408	2.4959	3.0693	2.5181
H26	5.2140	4.1986	6.6042	2.7744	7.7279	2.1493	9.0911	1.0952	10.2529	2.1525	5.0967	5.3884	4.3916	4.7270	6.9510	6.7275	3.0908	2.5485	7.6518	7.8491	2.5029	3.0533	9.3437	9.1787	1.7483		11.1976	10.2408	10.3901	2.4959	2.5181	3.0693
H27	6.0242	7.2688	4.7209	8.5638	3.4954	9.8201	2.1760	11.1097	1.0918	12.3643	6.1908	6.1908	7.3693	7.3693	4.8755	4.8755	8.6806	8.6806	3.7719	3.7719	9.8973	9.8973	2.4959	2.4959	11.1976	11.1976		1.7634	1.7634	13.2638	12.4699	12.4699
H28	5.2581	6.6451	4.2341	7.7702	2.8125	9.1335	2.1713	10.3016	1.0929	11.6427	5.1442	5.4355	6.7651	6.9892	4.7571	4.4213	7.8901	7.6923	2.5891	3.1282	9.2237	9.3894	3.0693	2.5181	10.3901	10.2408	1.7634		1.7619	12.4699	11.7551	11.8864
H29	5.2581	6.6451	4.2341	7.7702	2.8125	9.1335	2.1713	10.3016	1.0929	11.6427	5.4355	5.1442	6.9892	6.7651	4.4213	4.7571	7.6923	7.8901	3.1282	2.5891	9.3894	9.2237	2.5181	3.0693	10.2408	10.3901	1.7634	1.7619		12.4699	11.8864	11.7551
H30	7.2688	6.0242	8.5638	4.7209	9.8201	3.4954	11.1097	2.1760	12.3643	1.0918	7.3693	7.3693	6.1908	6.1908	8.6806	8.6806	4.8755	4.8755	9.8973	9.8973	3.7719	3.7719	11.1976	11.1976	2.4959	2.4959	13.2638	12.4699	12.4699		1.7634	1.7634
H31	6.6451	5.2581	7.7702	4.2341	9.1335	2.8125	10.3016	2.1713	11.6427	1.0929	6.7651	6.9892	5.1442	5.4355	7.8901	7.6923	4.7571	4.4213	9.2237	9.3894	2.5891	3.1282	10.3901	10.2408	3.0693	2.5181	12.4699	11.7551	11.8864	1.7634		1.7619
H32	6.6451	5.2581	7.7702	4.2341	9.1335	2.8125	10.3016	2.1713	11.6427	1.0929	6.9892	6.7651	5.4355	5.1442	7.6923	7.8901	4.4213	4.7571	9.3894	9.2237	3.1282	2.5891	10.2408	10.3901	2.5181	3.0693	12.4699	11.8864	11.7551	1.7634	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.504		C1	C2	H13	109.286
C1	C2	H14	109.286		C1	C3	C5	113.710
C1	C3	H15	109.245		C1	C3	H16	109.245
C2	C1	C3	113.504		C2	C1	H11	109.286
C2	C1	H12	109.286		C2	C4	C6	113.710
C2	C4	H17	109.245		C2	C4	H18	109.245
C3	C1	H11	109.296		C3	C1	H12	109.296
C3	C5	C7	113.611		C3	C5	H19	109.321
C3	C5	H20	109.321		C4	C2	H13	109.296
C4	C2	H14	109.296		C4	C6	C8	113.611
C4	C6	H21	109.321		C4	C6	H22	109.321
C5	C3	H15	109.241		C5	C3	H16	109.241
C5	C7	C9	113.254		C5	C7	H23	109.177
C5	C7	H24	109.177		C6	C4	H17	109.241
C6	C4	H18	109.241		C6	C8	C10	113.254
C6	C8	H25	109.177		C6	C8	H26	109.177
C7	C5	H19	109.219		C7	C5	H20	109.219
C7	C9	H27	111.601		C7	C9	H28	111.160
C7	C9	H29	111.160		C8	C6	H21	109.219
C8	C6	H22	109.219		C8	C10	H30	111.601
C8	C10	H31	111.160		C8	C10	H32	111.160
C9	C7	H23	109.530		C9	C7	H24	109.530
C10	C8	H25	109.530		C10	C8	H26	109.530
H11	C1	H12	105.894		H13	C2	H14	105.894
H15	C3	H16	105.861		H17	C4	H18	105.861
H19	C5	H20	105.859		H21	C6	H22	105.859
H23	C7	H24	105.908		H25	C8	H26	105.908
H27	C9	H28	107.645		H27	C9	H29	107.645
H28	C9	H29	107.433		H30	C10	H31	107.645
H30	C10	H32	107.645		H31	C10	H32	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.155
2	C	-0.155
3	C	-0.153
4	C	-0.153
5	C	-0.145
6	C	-0.145
7	C	-0.153
8	C	-0.153
9	C	-0.285
10	C	-0.285
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078
19	H	0.077
20	H	0.077
21	H	0.077
22	H	0.077
23	H	0.080
24	H	0.080
25	H	0.080
26	H	0.080
27	H	0.092
28	H	0.085
29	H	0.085
30	H	0.092
31	H	0.085
32	H	0.085

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 -68.913 0.215 0.000 y 0.215 -70.704 0.000 z 0.000 0.000 -66.813

Traceless   x y z x -0.154 0.215 0.000 y 0.215 -2.841 0.000 z 0.000 0.000 2.995

Polar 3z2-r2 5.990 x2-y2 1.792 xy 0.215 xz 0.000 yz 0.000

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

	x	y	z
x	18.330	-3.288	0.000
y	-3.288	21.855	0.000
z	0.000	0.000	15.318

<r²> (average value of r²) Ų

<r2>	1254.484
(<r2>)1/2	35.419