All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-394.079800
Energy at 298.15K	-394.103460
HF Energy	-394.079800
Nuclear repulsion energy	519.304889

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 B1B95/6-31G*

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	3152	2993	0.00
2	Ag	3071	2915	0.00
3	Ag	3061	2905	0.00
4	Ag	3050	2895	0.00
5	Ag	3044	2890	0.00
6	Ag	3043	2889	0.00
7	Ag	1540	1462	0.00
8	Ag	1530	1453	0.00
9	Ag	1519	1442	0.00
10	Ag	1516	1439	0.00
11	Ag	1511	1435	0.00
12	Ag	1439	1366	0.00
13	Ag	1435	1362	0.00
14	Ag	1421	1349	0.00
15	Ag	1362	1293	0.00
16	Ag	1282	1217	0.00
17	Ag	1172	1113	0.00
18	Ag	1103	1047	0.00
19	Ag	1098	1042	0.00
20	Ag	1056	1002	0.00
21	Ag	1047	994	0.00
22	Ag	911	865	0.00
23	Ag	497	472	0.00
24	Ag	350	333	0.00
25	Ag	224	213	0.00
26	Ag	130	124	0.00
27	Au	3146	2987	114.28
28	Au	3114	2956	200.56
29	Au	3102	2945	3.95
30	Au	3084	2928	0.18
31	Au	3071	2915	0.07
32	Au	1529	1452	14.39
33	Au	1350	1282	0.01
34	Au	1345	1277	0.94
35	Au	1307	1241	0.11
36	Au	1238	1175	0.04
37	Au	1060	1006	0.15
38	Au	933	886	0.74
39	Au	805	765	1.00
40	Au	743	705	1.69
41	Au	736	699	7.81
42	Au	252	239	0.00
43	Au	156	148	0.00
44	Au	129	122	0.00
45	Au	58	55	0.00
46	Au	31	30	0.00
47	Bg	3146	2987	0.00
48	Bg	3109	2951	0.00
49	Bg	3093	2937	0.00
50	Bg	3076	2920	0.00
51	Bg	3069	2913	0.00
52	Bg	1529	1452	0.00
53	Bg	1352	1283	0.00
54	Bg	1340	1272	0.00
55	Bg	1333	1265	0.00
56	Bg	1273	1208	0.00
57	Bg	1217	1155	0.00
58	Bg	1002	951	0.00
59	Bg	865	821	0.00
60	Bg	763	725	0.00
61	Bg	736	699	0.00
62	Bg	251	239	0.00
63	Bg	164	156	0.00
64	Bg	110	104	0.00
65	Bg	77	73	0.00
66	Bu	3152	2993	77.55
67	Bu	3071	2915	81.43
68	Bu	3061	2906	192.38
69	Bu	3056	2901	37.09
70	Bu	3046	2891	4.43
71	Bu	3043	2888	0.26
72	Bu	1542	1464	10.31
73	Bu	1536	1458	1.16
74	Bu	1524	1447	0.76
75	Bu	1515	1438	0.49
76	Bu	1511	1435	0.00
77	Bu	1438	1365	4.90
78	Bu	1433	1361	0.64
79	Bu	1397	1326	1.34
80	Bu	1322	1255	1.86
81	Bu	1243	1180	2.77
82	Bu	1130	1073	6.14
83	Bu	1102	1046	0.33
84	Bu	1080	1025	0.37
85	Bu	1018	966	0.02
86	Bu	918	872	4.65
87	Bu	466	442	0.05
88	Bu	399	379	0.12
89	Bu	234	222	0.01
90	Bu	55	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67275.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 63864.3 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 B1B95/6-31G*

A	B	C
0.28546	0.00851	0.00840

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

Geometric Data calculated at B1B95/6-31G*

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	-1.394	1.370	0.000
C4	1.394	-1.370	0.000
C5	-1.394	2.893	0.000
C6	1.394	-2.893	0.000
C7	-2.792	3.499	0.000
C8	2.792	-3.499	0.000
C9	-2.782	5.021	0.000
C10	2.782	-5.021	0.000
H11	0.556	1.123	0.876
H12	0.556	1.123	-0.876
H13	-0.556	-1.123	0.876
H14	-0.556	-1.123	-0.876
H15	-1.947	1.008	-0.876
H16	-1.947	1.008	0.876
H17	1.947	-1.008	-0.876
H18	1.947	-1.008	0.876
H19	-0.842	3.257	0.876
H20	-0.842	3.257	-0.876
H21	0.842	-3.257	0.876
H22	0.842	-3.257	-0.876
H23	-3.342	3.135	-0.876
H24	-3.342	3.135	0.876
H25	3.342	-3.135	-0.876
H26	3.342	-3.135	0.876
H27	-3.795	5.431	0.000
H28	-2.265	5.411	0.882
H29	-2.265	5.411	-0.882
H30	3.795	-5.431	0.000
H31	2.265	-5.411	0.882
H32	2.265	-5.411	-0.882

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		1.5234	1.5233	2.5458	2.5484	3.9110	3.9119	5.0929	5.0885	6.4158	1.0974	1.0974	2.1519	2.1519	2.1514	2.1514	2.7713	2.7713	2.7759	2.7759	4.1976	4.1976	4.1938	4.1938	5.2065	5.2065	6.0183	5.2473	5.2473	7.2615	6.6331	6.6331
C2	1.5234		2.5458	1.5233	3.9110	2.5484	5.0929	3.9119	6.4158	5.0885	2.1519	2.1519	1.0974	1.0974	2.7713	2.7713	2.1514	2.1514	4.1976	4.1976	2.7759	2.7759	5.2065	5.2065	4.1938	4.1938	7.2615	6.6331	6.6331	6.0183	5.2473	5.2473
C3	1.5233	2.5458		3.9093	1.5232	5.0942	2.5471	6.4214	3.9057	7.6343	2.1520	2.1520	2.7721	2.7721	1.0975	1.0975	4.1935	4.1935	2.1522	2.1522	5.2129	5.2129	2.7709	2.7709	6.5953	6.5953	4.7173	4.2267	4.2267	8.5544	7.7556	7.7556
C4	2.5458	1.5233	3.9093		5.0942	1.5232	6.4214	2.5471	7.6343	3.9057	2.7721	2.7721	2.1520	2.1520	4.1935	4.1935	1.0975	1.0975	5.2129	5.2129	2.1522	2.1522	6.5953	6.5953	2.7709	2.7709	8.5544	7.7556	7.7556	4.7173	4.2267	4.2267
C5	2.5484	3.9110	1.5232	5.0942		6.4233	1.5235	7.6412	2.5401	8.9483	2.7757	2.7757	4.1951	4.1951	2.1513	2.1513	5.2105	5.2105	1.0975	1.0975	6.6022	6.6022	2.1496	2.1496	7.7164	7.7164	3.4932	2.8062	2.8062	9.8090	9.1174	9.1174
C6	3.9110	2.5484	5.0942	1.5232	6.4233		7.6412	1.5235	8.9483	2.5401	4.1951	4.1951	2.7757	2.7757	5.2105	5.2105	2.1513	2.1513	6.6022	6.6022	1.0975	1.0975	7.7164	7.7164	2.1496	2.1496	9.8090	9.1174	9.1174	3.4932	2.8062	2.8062
C7	3.9119	5.0929	2.5471	6.4214	1.5235	7.6412		8.9532	1.5217	10.1813	4.1980	4.1980	5.2088	5.2088	2.7729	2.7729	6.5984	6.5984	2.1515	2.1515	7.7211	7.7211	1.0964	1.0964	9.0781	9.0781	2.1764	2.1703	2.1703	11.0965	10.2831	10.2831
C8	5.0929	3.9119	6.4214	2.5471	7.6412	1.5235	8.9532		10.1813	1.5217	5.2088	5.2088	4.1980	4.1980	6.5984	6.5984	2.7729	2.7729	7.7211	7.7211	2.1515	2.1515	9.0781	9.0781	1.0964	1.0964	11.0965	10.2831	10.2831	2.1764	2.1703	2.1703
C9	5.0885	6.4158	3.9057	7.6343	2.5401	8.9483	1.5217	10.1813		11.4800	5.2060	5.2060	6.5930	6.5930	4.1916	4.1916	7.7119	7.7119	2.7645	2.7645	9.0784	9.0784	2.1534	2.1534	10.2368	10.2368	1.0929	1.0941	1.0941	12.3487	11.6220	11.6220
C10	6.4158	5.0885	7.6343	3.9057	8.9483	2.5401	10.1813	1.5217	11.4800		6.5930	6.5930	5.2060	5.2060	7.7119	7.7119	4.1916	4.1916	9.0784	9.0784	2.7645	2.7645	10.2368	10.2368	2.1534	2.1534	12.3487	11.6220	11.6220	1.0929	1.0941	1.0941
H11	1.0974	2.1519	2.1520	2.7721	2.7757	4.1951	4.1980	5.2088	5.2060	6.5930		1.7523	2.5057	3.0576	3.0574	2.5056	3.0895	2.5446	2.5509	3.0948	4.3888	4.7257	4.7238	4.3870	5.3818	5.0887	6.1851	5.1327	5.4255	7.3627	6.7536	6.9787
H12	1.0974	2.1519	2.1520	2.7721	2.7757	4.1951	4.1980	5.2088	5.2060	6.5930	1.7523		3.0576	2.5057	2.5056	3.0574	2.5446	3.0895	3.0948	2.5509	4.7257	4.3888	4.3870	4.7238	5.0887	5.3818	6.1851	5.4255	5.1327	7.3627	6.9787	6.7536
H13	2.1519	1.0974	2.7721	2.1520	4.1951	2.7757	5.2088	4.1980	6.5930	5.2060	2.5057	3.0576		1.7523	3.0895	2.5446	3.0574	2.5056	4.3888	4.7257	2.5509	3.0948	5.3818	5.0887	4.7238	4.3870	7.3627	6.7536	6.9787	6.1851	5.1327	5.4255
H14	2.1519	1.0974	2.7721	2.1520	4.1951	2.7757	5.2088	4.1980	6.5930	5.2060	3.0576	2.5057	1.7523		2.5446	3.0895	2.5056	3.0574	4.7257	4.3888	3.0948	2.5509	5.0887	5.3818	4.3870	4.7238	7.3627	6.9787	6.7536	6.1851	5.4255	5.1327
H15	2.1514	2.7713	1.0975	4.1935	2.1513	5.2105	2.7729	6.5984	4.1916	7.7119	3.0574	2.5056	3.0895	2.5446		1.7521	4.3848	4.7219	3.0576	2.5058	5.3883	5.0955	2.5442	3.0888	6.7188	6.9434	4.8729	4.7518	4.4146	8.6713	7.8760	7.6773
H16	2.1514	2.7713	1.0975	4.1935	2.1513	5.2105	2.7729	6.5984	4.1916	7.7119	2.5056	3.0574	2.5446	3.0895	1.7521		4.7219	4.3848	2.5058	3.0576	5.0955	5.3883	3.0888	2.5442	6.9434	6.7188	4.8729	4.4146	4.7518	8.6713	7.6773	7.8760
H17	2.7713	2.1514	4.1935	1.0975	5.2105	2.1513	6.5984	2.7729	7.7119	4.1916	3.0895	2.5446	3.0574	2.5056	4.3848	4.7219		1.7521	5.3883	5.0955	3.0576	2.5058	6.7188	6.9434	2.5442	3.0888	8.6713	7.8760	7.6773	4.8729	4.7518	4.4146
H18	2.7713	2.1514	4.1935	1.0975	5.2105	2.1513	6.5984	2.7729	7.7119	4.1916	2.5446	3.0895	2.5056	3.0574	4.7219	4.3848	1.7521		5.0955	5.3883	2.5058	3.0576	6.9434	6.7188	3.0888	2.5442	8.6713	7.6773	7.8760	4.8729	4.4146	4.7518
H19	2.7759	4.1976	2.1522	5.2129	1.0975	6.6022	2.1515	7.7211	2.7645	9.0784	2.5509	3.0948	4.3888	4.7257	3.0576	2.5058	5.3883	5.0955		1.7522	6.7275	6.9519	3.0554	2.5034	7.8379	7.6396	3.7701	2.5818	3.1236	9.8864	9.2076	9.3740
H20	2.7759	4.1976	2.1522	5.2129	1.0975	6.6022	2.1515	7.7211	2.7645	9.0784	3.0948	2.5509	4.7257	4.3888	2.5058	3.0576	5.0955	5.3883	1.7522		6.9519	6.7275	2.5034	3.0554	7.6396	7.8379	3.7701	3.1236	2.5818	9.8864	9.3740	9.2076
H21	4.1976	2.7759	5.2129	2.1522	6.6022	1.0975	7.7211	2.1515	9.0784	2.7645	4.3888	4.7257	2.5509	3.0948	5.3883	5.0955	3.0576	2.5058	6.7275	6.9519		1.7522	7.8379	7.6396	3.0554	2.5034	9.8864	9.2076	9.3740	3.7701	2.5818	3.1236
H22	4.1976	2.7759	5.2129	2.1522	6.6022	1.0975	7.7211	2.1515	9.0784	2.7645	4.7257	4.3888	3.0948	2.5509	5.0955	5.3883	2.5058	3.0576	6.9519	6.7275	1.7522		7.6396	7.8379	2.5034	3.0554	9.8864	9.3740	9.2076	3.7701	3.1236	2.5818
H23	4.1938	5.2065	2.7709	6.5953	2.1496	7.7164	1.0964	9.0781	2.1534	10.2368	4.7238	4.3870	5.3818	5.0887	2.5442	3.0888	6.7188	6.9434	3.0554	2.5034	7.8379	7.6396		1.7511	9.1653	9.3311	2.4983	3.0707	2.5179	11.1840	10.3715	10.2215
H24	4.1938	5.2065	2.7709	6.5953	2.1496	7.7164	1.0964	9.0781	2.1534	10.2368	4.3870	4.7238	5.0887	5.3818	3.0888	2.5442	6.9434	6.7188	2.5034	3.0554	7.6396	7.8379	1.7511		9.3311	9.1653	2.4983	2.5179	3.0707	11.1840	10.2215	10.3715
H25	5.2065	4.1938	6.5953	2.7709	7.7164	2.1496	9.0781	1.0964	10.2368	2.1534	5.3818	5.0887	4.7238	4.3870	6.7188	6.9434	2.5442	3.0888	7.8379	7.6396	3.0554	2.5034	9.1653	9.3311		1.7511	11.1840	10.3715	10.2215	2.4983	3.0707	2.5179
H26	5.2065	4.1938	6.5953	2.7709	7.7164	2.1496	9.0781	1.0964	10.2368	2.1534	5.0887	5.3818	4.3870	4.7238	6.9434	6.7188	3.0888	2.5442	7.6396	7.8379	2.5034	3.0554	9.3311	9.1653	1.7511		11.1840	10.2215	10.3715	2.4983	2.5179	3.0707
H27	6.0183	7.2615	4.7173	8.5544	3.4932	9.8090	2.1764	11.0965	1.0929	12.3487	6.1851	6.1851	7.3627	7.3627	4.8729	4.8729	8.6713	8.6713	3.7701	3.7701	9.8864	9.8864	2.4983	2.4983	11.1840	11.1840		1.7660	1.7660	13.2506	12.4516	12.4516
H28	5.2473	6.6331	4.2267	7.7556	2.8062	9.1174	2.1703	10.2831	1.0941	11.6220	5.1327	5.4255	6.7536	6.9787	4.7518	4.4146	7.8760	7.6773	2.5818	3.1236	9.2076	9.3740	3.0707	2.5179	10.3715	10.2215	1.7660		1.7641	12.4516	11.7317	11.8636
H29	5.2473	6.6331	4.2267	7.7556	2.8062	9.1174	2.1703	10.2831	1.0941	11.6220	5.4255	5.1327	6.9787	6.7536	4.4146	4.7518	7.6773	7.8760	3.1236	2.5818	9.3740	9.2076	2.5179	3.0707	10.2215	10.3715	1.7660	1.7641		12.4516	11.8636	11.7317
H30	7.2615	6.0183	8.5544	4.7173	9.8090	3.4932	11.0965	2.1764	12.3487	1.0929	7.3627	7.3627	6.1851	6.1851	8.6713	8.6713	4.8729	4.8729	9.8864	9.8864	3.7701	3.7701	11.1840	11.1840	2.4983	2.4983	13.2506	12.4516	12.4516		1.7660	1.7660
H31	6.6331	5.2473	7.7556	4.2267	9.1174	2.8062	10.2831	2.1703	11.6220	1.0941	6.7536	6.9787	5.1327	5.4255	7.8760	7.6773	4.7518	4.4146	9.2076	9.3740	2.5818	3.1236	10.3715	10.2215	3.0707	2.5179	12.4516	11.7317	11.8636	1.7660		1.7641
H32	6.6331	5.2473	7.7556	4.2267	9.1174	2.8062	10.2831	2.1703	11.6220	1.0941	6.9787	6.7536	5.4255	5.1327	7.6773	7.8760	4.4146	4.7518	9.3740	9.2076	3.1236	2.5818	10.2215	10.3715	2.5179	3.0707	12.4516	11.8636	11.7317	1.7660	1.7641

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.354		C1	C2	H13	109.309
C1	C2	H14	109.309		C1	C3	C5	113.538
C1	C3	H15	109.273		C1	C3	H16	109.273
C2	C1	C3	113.354		C2	C1	H11	109.309
C2	C1	H12	109.309		C2	C4	C6	113.538
C2	C4	H17	109.273		C2	C4	H18	109.273
C3	C1	H11	109.324		C3	C1	H12	109.324
C3	C5	C7	113.439		C3	C5	H19	109.337
C3	C5	H20	109.337		C4	C2	H13	109.324
C4	C2	H14	109.324		C4	C6	C8	113.439
C4	C6	H21	109.337		C4	C6	H22	109.337
C5	C3	H15	109.275		C5	C3	H16	109.275
C5	C7	C9	113.047		C5	C7	H23	109.178
C5	C7	H24	109.178		C6	C4	H17	109.275
C6	C4	H18	109.275		C6	C8	C10	113.047
C6	C8	H25	109.178		C6	C8	H26	109.178
C7	C5	H19	109.265		C7	C5	H20	109.265
C7	C9	H27	111.636		C7	C9	H28	111.079
C7	C9	H29	111.079		C8	C6	H21	109.265
C8	C6	H22	109.265		C8	C10	H30	111.636
C8	C10	H31	111.079		C8	C10	H32	111.079
C9	C7	H23	109.603		C9	C7	H24	109.603
C10	C8	H25	109.603		C10	C8	H26	109.603
H11	C1	H12	105.954		H13	C2	H14	105.954
H15	C3	H16	105.924		H17	C4	H18	105.924
H19	C5	H20	105.924		H21	C6	H22	105.924
H23	C7	H24	105.986		H25	C8	H26	105.986
H27	C9	H28	107.702		H27	C9	H29	107.702
H28	C9	H29	107.453		H30	C10	H31	107.702
H30	C10	H32	107.702		H31	C10	H32	107.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.297
2	C	-0.297
3	C	-0.297
4	C	-0.297
5	C	-0.291
6	C	-0.291
7	C	-0.297
8	C	-0.297
9	C	-0.489
10	C	-0.489
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.148
16	H	0.148
17	H	0.148
18	H	0.148
19	H	0.148
20	H	0.148
21	H	0.148
22	H	0.148
23	H	0.152
24	H	0.152
25	H	0.152
26	H	0.152
27	H	0.160
28	H	0.158
29	H	0.158
30	H	0.160
31	H	0.158
32	H	0.158

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 -67.865 0.183 0.000 y 0.183 -69.211 0.000 z 0.000 0.000 -66.241

Traceless   x y z x -0.139 0.183 0.000 y 0.183 -2.158 0.000 z 0.000 0.000 2.297

Polar 3z2-r2 4.594 x2-y2 1.346 xy 0.183 xz 0.000 yz 0.000

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

	x	y	z
x	15.929	-2.779	0.000
y	-2.779	18.759	0.000
z	0.000	0.000	13.837

<r²> (average value of r²) Ų

<r2>	1250.344
(<r2>)1/2	35.360