All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-394.380752
Energy at 298.15K	-394.404418
HF Energy	-394.380752
Nuclear repulsion energy	515.725068

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 B3LYP/6-31+G**

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	3100	2989	0.00
2	Ag	3029	2921	0.00
3	Ag	3019	2911	0.00
4	Ag	3008	2900	0.00
5	Ag	3005	2898	0.00
6	Ag	3001	2894	0.00
7	Ag	1515	1461	0.00
8	Ag	1505	1452	0.00
9	Ag	1495	1442	0.00
10	Ag	1493	1439	0.00
11	Ag	1488	1435	0.00
12	Ag	1417	1366	0.00
13	Ag	1406	1355	0.00
14	Ag	1401	1351	0.00
15	Ag	1354	1305	0.00
16	Ag	1279	1233	0.00
17	Ag	1151	1110	0.00
18	Ag	1072	1033	0.00
19	Ag	1068	1030	0.00
20	Ag	1033	996	0.00
21	Ag	1013	977	0.00
22	Ag	891	859	0.00
23	Ag	502	484	0.00
24	Ag	359	346	0.00
25	Ag	221	213	0.00
26	Ag	134	129	0.00
27	Au	3095	2985	145.24
28	Au	3068	2958	212.84
29	Au	3054	2944	6.01
30	Au	3035	2927	0.06
31	Au	3024	2916	0.07
32	Au	1505	1451	16.55
33	Au	1339	1291	0.03
34	Au	1331	1283	1.04
35	Au	1295	1248	0.22
36	Au	1226	1182	0.00
37	Au	1052	1015	0.09
38	Au	931	897	0.45
39	Au	806	778	0.68
40	Au	741	714	1.12
41	Au	732	706	5.21
42	Au	248	239	0.00
43	Au	157	151	0.00
44	Au	131	126	0.00
45	Au	53	51	0.01
46	Au	31	30	0.00
47	Bg	3095	2985	0.00
48	Bg	3061	2952	0.00
49	Bg	3045	2936	0.00
50	Bg	3028	2920	0.00
51	Bg	3024	2915	0.00
52	Bg	1505	1451	0.00
53	Bg	1340	1292	0.00
54	Bg	1327	1279	0.00
55	Bg	1320	1273	0.00
56	Bg	1261	1216	0.00
57	Bg	1205	1162	0.00
58	Bg	996	961	0.00
59	Bg	865	834	0.00
60	Bg	764	736	0.00
61	Bg	733	707	0.00
62	Bg	247	239	0.00
63	Bg	165	159	0.00
64	Bg	107	104	0.00
65	Bg	79	76	0.00
66	Bu	3100	2989	93.36
67	Bu	3029	2921	101.98
68	Bu	3020	2912	256.76
69	Bu	3014	2906	12.82
70	Bu	3003	2896	4.63
71	Bu	3002	2894	0.02
72	Bu	1519	1464	13.10
73	Bu	1511	1457	2.72
74	Bu	1500	1446	1.63
75	Bu	1492	1438	0.55
76	Bu	1489	1435	0.03
77	Bu	1417	1367	4.25
78	Bu	1407	1357	1.85
79	Bu	1383	1334	1.46
80	Bu	1317	1270	1.65
81	Bu	1238	1194	2.07
82	Bu	1113	1073	4.83
83	Bu	1072	1033	0.23
84	Bu	1048	1010	0.53
85	Bu	985	950	0.00
86	Bu	902	870	3.18
87	Bu	474	457	0.02
88	Bu	398	384	0.15
89	Bu	240	232	0.01
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66353.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 63978.1 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 B3LYP/6-31+G**

A	B	C
0.28366	0.00837	0.00825

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.403	1.385	0.000
C4	1.403	-1.385	0.000
C5	-1.403	2.919	0.000
C6	1.403	-2.919	0.000
C7	-2.808	3.536	0.000
C8	2.808	-3.536	0.000
C9	-2.799	5.069	0.000
C10	2.799	-5.069	0.000
H11	0.557	1.128	0.879
H12	0.557	1.128	-0.879
H13	-0.557	-1.128	0.879
H14	-0.557	-1.128	-0.879
H15	-1.957	1.023	-0.879
H16	-1.957	1.023	0.879
H17	1.957	-1.023	-0.879
H18	1.957	-1.023	0.879
H19	-0.849	3.282	0.879
H20	-0.849	3.282	-0.879
H21	0.849	-3.282	0.879
H22	0.849	-3.282	-0.879
H23	-3.361	3.174	-0.878
H24	-3.361	3.174	0.878
H25	3.361	-3.174	-0.878
H26	3.361	-3.174	0.878
H27	-3.816	5.476	0.000
H28	-2.283	5.461	0.884
H29	-2.283	5.461	-0.884
H30	3.816	-5.476	0.000
H31	2.283	-5.461	0.884
H32	2.283	-5.461	-0.884

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		1.5347	1.5346	2.5679	2.5700	3.9438	3.9448	5.1370	5.1330	6.4716	1.0998	1.0998	2.1625	2.1625	2.1621	2.1621	2.7927	2.7927	2.7969	2.7969	4.2297	4.2297	4.2275	4.2275	5.2520	5.2520	6.0622	5.2948	5.2948	7.3162	6.6916	6.6916
C2	1.5347		2.5679	1.5346	3.9438	2.5700	5.1370	3.9448	6.4716	5.1330	2.1625	2.1625	1.0998	1.0998	2.7927	2.7927	2.1621	2.1621	4.2297	4.2297	2.7969	2.7969	5.2520	5.2520	4.2275	4.2275	7.3162	6.6916	6.6916	6.0622	5.2948	5.2948
C3	1.5346	2.5679		3.9424	1.5345	5.1379	2.5692	6.4764	3.9395	7.7008	2.1626	2.1626	2.7934	2.7934	1.0998	1.0998	4.2259	4.2259	2.1630	2.1630	5.2563	5.2563	2.7937	2.7937	6.6516	6.6516	4.7499	4.2629	4.2629	8.6202	7.8252	7.8252
C4	2.5679	1.5346	3.9424		5.1379	1.5345	6.4764	2.5692	7.7008	3.9395	2.7934	2.7934	2.1626	2.1626	4.2259	4.2259	1.0998	1.0998	5.2563	5.2563	2.1630	2.1630	6.6516	6.6516	2.7937	2.7937	8.6202	7.8252	7.8252	4.7499	4.2629	4.2629
C5	2.5700	3.9438	1.5345	5.1379		6.4779	1.5346	7.7071	2.5629	9.0257	2.7964	2.7964	4.2273	4.2273	2.1619	2.1619	5.2539	5.2539	1.1000	1.1000	6.6563	6.6563	2.1611	2.1611	7.7838	7.7838	3.5157	2.8314	2.8314	9.8854	9.1977	9.1977
C6	3.9438	2.5700	5.1379	1.5345	6.4779		7.7071	1.5346	9.0257	2.5629	4.2273	4.2273	2.7964	2.7964	5.2539	5.2539	2.1619	2.1619	6.6563	6.6563	1.1000	1.1000	7.7838	7.7838	2.1611	2.1611	9.8854	9.1977	9.1977	3.5157	2.8314	2.8314
C7	3.9448	5.1370	2.5692	6.4764	1.5346	7.7071		9.0303	1.5332	10.2700	4.2297	4.2297	5.2527	5.2527	2.7943	2.7943	6.6529	6.6529	2.1617	2.1617	7.7869	7.7869	1.0989	1.0989	9.1565	9.1565	2.1866	2.1832	2.1832	11.1844	10.3750	10.3750
C8	5.1370	3.9448	6.4764	2.5692	7.7071	1.5346	9.0303		10.2700	1.5332	5.2527	5.2527	4.2297	4.2297	6.6529	6.6529	2.7943	2.7943	7.7869	7.7869	2.1617	2.1617	9.1565	9.1565	1.0989	1.0989	11.1844	10.3750	10.3750	2.1866	2.1832	2.1832
C9	5.1330	6.4716	3.9395	7.7008	2.5629	9.0257	1.5332	10.2700		11.5803	5.2497	5.2497	6.6483	6.6483	4.2245	4.2245	7.7783	7.7783	2.7862	2.7862	9.1555	9.1555	2.1631	2.1631	10.3271	10.3271	1.0955	1.0966	1.0966	12.4479	11.7253	11.7253
C10	6.4716	5.1330	7.7008	3.9395	9.0257	2.5629	10.2700	1.5332	11.5803		6.6483	6.6483	5.2497	5.2497	7.7783	7.7783	4.2245	4.2245	9.1555	9.1555	2.7862	2.7862	10.3271	10.3271	2.1631	2.1631	12.4479	11.7253	11.7253	1.0955	1.0966	1.0966
H11	1.0998	2.1625	2.1626	2.7934	2.7964	4.2273	4.2297	5.2527	5.2497	6.6483		1.7574	2.5156	3.0687	3.0685	2.5155	3.1108	2.5669	2.5726	3.1155	4.4201	4.7566	4.7557	4.4194	5.4272	5.1350	6.2286	5.1805	5.4723	7.4170	6.8115	7.0360
H12	1.0998	2.1625	2.1626	2.7934	2.7964	4.2273	4.2297	5.2527	5.2497	6.6483	1.7574		3.0687	2.5156	2.5155	3.0685	2.5669	3.1108	3.1155	2.5726	4.7566	4.4201	4.4194	4.7557	5.1350	5.4272	6.2286	5.4723	5.1805	7.4170	7.0360	6.8115
H13	2.1625	1.0998	2.7934	2.1626	4.2273	2.7964	5.2527	4.2297	6.6483	5.2497	2.5156	3.0687		1.7574	3.1108	2.5669	3.0685	2.5155	4.4201	4.7566	2.5726	3.1155	5.4272	5.1350	4.7557	4.4194	7.4170	6.8115	7.0360	6.2286	5.1805	5.4723
H14	2.1625	1.0998	2.7934	2.1626	4.2273	2.7964	5.2527	4.2297	6.6483	5.2497	3.0687	2.5156	1.7574		2.5669	3.1108	2.5155	3.0685	4.7566	4.4201	3.1155	2.5726	5.1350	5.4272	4.4194	4.7557	7.4170	7.0360	6.8115	6.2286	5.4723	5.1805
H15	2.1621	2.7927	1.0998	4.2259	2.1619	5.2539	2.7943	6.6529	4.2245	7.7783	3.0685	2.5155	3.1108	2.5669		1.7572	4.4165	4.7532	3.0688	2.5158	5.4316	5.1395	2.5681	3.1114	6.7744	6.9985	4.9047	4.7863	4.4497	8.7372	7.9455	7.7474
H16	2.1621	2.7927	1.0998	4.2259	2.1619	5.2539	2.7943	6.6529	4.2245	7.7783	2.5155	3.0685	2.5669	3.1108	1.7572		4.7532	4.4165	2.5158	3.0688	5.1395	5.4316	3.1114	2.5681	6.9985	6.7744	4.9047	4.4497	4.7863	8.7372	7.7474	7.9455
H17	2.7927	2.1621	4.2259	1.0998	5.2539	2.1619	6.6529	2.7943	7.7783	4.2245	3.1108	2.5669	3.0685	2.5155	4.4165	4.7532		1.7572	5.4316	5.1395	3.0688	2.5158	6.7744	6.9985	2.5681	3.1114	8.7372	7.9455	7.7474	4.9047	4.7863	4.4497
H18	2.7927	2.1621	4.2259	1.0998	5.2539	2.1619	6.6529	2.7943	7.7783	4.2245	2.5669	3.1108	2.5155	3.0685	4.7532	4.4165	1.7572		5.1395	5.4316	2.5158	3.0688	6.9985	6.7744	3.1114	2.5681	8.7372	7.7474	7.9455	4.9047	4.4497	4.7863
H19	2.7969	4.2297	2.1630	5.2563	1.1000	6.6563	2.1617	7.7869	2.7862	9.1555	2.5726	3.1155	4.4201	4.7566	3.0688	2.5158	5.4316	5.1395		1.7574	6.7810	7.0050	3.0669	2.5139	7.9052	7.7076	3.7926	2.6079	3.1480	9.9624	9.2876	9.4534
H20	2.7969	4.2297	2.1630	5.2563	1.1000	6.6563	2.1617	7.7869	2.7862	9.1555	3.1155	2.5726	4.7566	4.4201	2.5158	3.0688	5.1395	5.4316	1.7574		7.0050	6.7810	2.5139	3.0669	7.7076	7.9052	3.7926	3.1480	2.6079	9.9624	9.4534	9.2876
H21	4.2297	2.7969	5.2563	2.1630	6.6563	1.1000	7.7869	2.1617	9.1555	2.7862	4.4201	4.7566	2.5726	3.1155	5.4316	5.1395	3.0688	2.5158	6.7810	7.0050		1.7574	7.9052	7.7076	3.0669	2.5139	9.9624	9.2876	9.4534	3.7926	2.6079	3.1480
H22	4.2297	2.7969	5.2563	2.1630	6.6563	1.1000	7.7869	2.1617	9.1555	2.7862	4.7566	4.4201	3.1155	2.5726	5.1395	5.4316	2.5158	3.0688	7.0050	6.7810	1.7574		7.7076	7.9052	2.5139	3.0669	9.9624	9.4534	9.2876	3.7926	3.1480	2.6079
H23	4.2275	5.2520	2.7937	6.6516	2.1611	7.7838	1.0989	9.1565	2.1631	10.3271	4.7557	4.4194	5.4272	5.1350	2.5681	3.1114	6.7744	6.9985	3.0669	2.5139	7.9052	7.7076		1.7561	9.2450	9.4103	2.5061	3.0826	2.5290	11.2737	10.4649	10.3155
H24	4.2275	5.2520	2.7937	6.6516	2.1611	7.7838	1.0989	9.1565	2.1631	10.3271	4.4194	4.7557	5.1350	5.4272	3.1114	2.5681	6.9985	6.7744	2.5139	3.0669	7.7076	7.9052	1.7561		9.4103	9.2450	2.5061	2.5290	3.0826	11.2737	10.3155	10.4649
H25	5.2520	4.2275	6.6516	2.7937	7.7838	2.1611	9.1565	1.0989	10.3271	2.1631	5.4272	5.1350	4.7557	4.4194	6.7744	6.9985	2.5681	3.1114	7.9052	7.7076	3.0669	2.5139	9.2450	9.4103		1.7561	11.2737	10.4649	10.3155	2.5061	3.0826	2.5290
H26	5.2520	4.2275	6.6516	2.7937	7.7838	2.1611	9.1565	1.0989	10.3271	2.1631	5.1350	5.4272	4.4194	4.7557	6.9985	6.7744	3.1114	2.5681	7.7076	7.9052	2.5139	3.0669	9.4103	9.2450	1.7561		11.2737	10.3155	10.4649	2.5061	2.5290	3.0826
H27	6.0622	7.3162	4.7499	8.6202	3.5157	9.8854	2.1866	11.1844	1.0955	12.4479	6.2286	6.2286	7.4170	7.4170	4.9047	4.9047	8.7372	8.7372	3.7926	3.7926	9.9624	9.9624	2.5061	2.5061	11.2737	11.2737		1.7699	1.7699	13.3491	12.5539	12.5539
H28	5.2948	6.6916	4.2629	7.8252	2.8314	9.1977	2.1832	10.3750	1.0966	11.7253	5.1805	5.4723	6.8115	7.0360	4.7863	4.4497	7.9455	7.7474	2.6079	3.1480	9.2876	9.4534	3.0826	2.5290	10.4649	10.3155	1.7699		1.7689	12.5539	11.8380	11.9694
H29	5.2948	6.6916	4.2629	7.8252	2.8314	9.1977	2.1832	10.3750	1.0966	11.7253	5.4723	5.1805	7.0360	6.8115	4.4497	4.7863	7.7474	7.9455	3.1480	2.6079	9.4534	9.2876	2.5290	3.0826	10.3155	10.4649	1.7699	1.7689		12.5539	11.9694	11.8380
H30	7.3162	6.0622	8.6202	4.7499	9.8854	3.5157	11.1844	2.1866	12.4479	1.0955	7.4170	7.4170	6.2286	6.2286	8.7372	8.7372	4.9047	4.9047	9.9624	9.9624	3.7926	3.7926	11.2737	11.2737	2.5061	2.5061	13.3491	12.5539	12.5539		1.7699	1.7699
H31	6.6916	5.2948	7.8252	4.2629	9.1977	2.8314	10.3750	2.1832	11.7253	1.0966	6.8115	7.0360	5.1805	5.4723	7.9455	7.7474	4.7863	4.4497	9.2876	9.4534	2.6079	3.1480	10.4649	10.3155	3.0826	2.5290	12.5539	11.8380	11.9694	1.7699		1.7689
H32	6.6916	5.2948	7.8252	4.2629	9.1977	2.8314	10.3750	2.1832	11.7253	1.0966	7.0360	6.8115	5.4723	5.1805	7.7474	7.9455	4.4497	4.7863	9.4534	9.2876	3.1480	2.6079	10.3155	10.4649	2.5290	3.0826	12.5539	11.9694	11.8380	1.7699	1.7689

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.572		C1	C2	H13	109.229
C1	C2	H14	109.229		C1	C3	C5	113.731
C1	C3	H15	109.199		C1	C3	H16	109.199
C2	C1	C3	113.572		C2	C1	H11	109.229
C2	C1	H12	109.229		C2	C4	C6	113.731
C2	C4	H17	109.199		C2	C4	H18	109.199
C3	C1	H11	109.237		C3	C1	H12	109.237
C3	C5	C7	113.672		C3	C5	H19	109.267
C3	C5	H20	109.267		C4	C2	H13	109.237
C4	C2	H14	109.237		C4	C6	C8	113.672
C4	C6	H21	109.267		C4	C6	H22	109.267
C5	C3	H15	109.193		C5	C3	H16	109.193
C5	C7	C9	113.319		C5	C7	H23	109.172
C5	C7	H24	109.172		C6	C4	H17	109.193
C6	C4	H18	109.193		C6	C8	C10	113.319
C6	C8	H25	109.172		C6	C8	H26	109.172
C7	C5	H19	109.158		C7	C5	H20	109.158
C7	C9	H27	111.488		C7	C9	H28	111.143
C7	C9	H29	111.143		C8	C6	H21	109.158
C8	C6	H22	109.158		C8	C10	H30	111.488
C8	C10	H31	111.143		C8	C10	H32	111.143
C9	C7	H23	109.424		C9	C7	H24	109.424
C10	C8	H25	109.424		C10	C8	H26	109.424
H11	C1	H12	106.063		H13	C2	H14	106.063
H15	C3	H16	106.040		H17	C4	H18	106.040
H19	C5	H20	106.038		H21	C6	H22	106.038
H23	C7	H24	106.072		H25	C8	H26	106.072
H27	C9	H28	107.682		H27	C9	H29	107.682
H28	C9	H29	107.517		H30	C10	H31	107.682
H30	C10	H32	107.682		H31	C10	H32	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.125
2	C	-0.125
3	C	-0.219
4	C	-0.219
5	C	-0.332
6	C	-0.332
7	C	-0.133
8	C	-0.133
9	C	-0.702
10	C	-0.702
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134
23	H	0.136
24	H	0.136
25	H	0.136
26	H	0.136
27	H	0.143
28	H	0.144
29	H	0.144
30	H	0.143
31	H	0.144
32	H	0.144

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 -70.309 0.042 0.000 y 0.042 -71.990 0.000 z 0.000 0.000 -68.139

Traceless   x y z x -0.245 0.042 0.000 y 0.042 -2.766 0.000 z 0.000 0.000 3.010

Polar 3z2-r2 6.021 x2-y2 1.681 xy 0.042 xz 0.000 yz 0.000

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

	x	y	z
x	18.048	-2.778	0.000
y	-2.778	21.152	0.000
z	0.000	0.000	15.070

<r²> (average value of r²) Ų

<r2>	1272.339
(<r2>)1/2	35.670