All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-393.990499
Energy at 298.15K	-394.014298
HF Energy	-393.990499
Nuclear repulsion energy	517.986812

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	3154	3008	0.00
2	Ag	3065	2923	0.00
3	Ag	3055	2914	0.00
4	Ag	3045	2904	0.00
5	Ag	3038	2897	0.00
6	Ag	3038	2897	0.00
7	Ag	1559	1487	0.00
8	Ag	1549	1477	0.00
9	Ag	1540	1469	0.00
10	Ag	1536	1465	0.00
11	Ag	1532	1461	0.00
12	Ag	1459	1392	0.00
13	Ag	1423	1357	0.00
14	Ag	1420	1354	0.00
15	Ag	1385	1321	0.00
16	Ag	1317	1256	0.00
17	Ag	1182	1128	0.00
18	Ag	1118	1067	0.00
19	Ag	1112	1060	0.00
20	Ag	1062	1013	0.00
21	Ag	1053	1004	0.00
22	Ag	920	877	0.00
23	Ag	507	483	0.00
24	Ag	357	341	0.00
25	Ag	226	216	0.00
26	Ag	133	127	0.00
27	Au	3148	3003	131.87
28	Au	3117	2973	200.86
29	Au	3102	2958	5.39
30	Au	3082	2939	0.02
31	Au	3068	2925	0.02
32	Au	1547	1475	18.87
33	Au	1358	1296	0.08
34	Au	1352	1290	0.82
35	Au	1322	1260	0.06
36	Au	1259	1201	0.13
37	Au	1080	1030	0.24
38	Au	957	912	1.13
39	Au	829	791	1.47
40	Au	763	727	2.17
41	Au	752	718	10.68
42	Au	246	234	0.01
43	Au	151	144	0.00
44	Au	125	119	0.00
45	Au	57	54	0.00
46	Au	30	29	0.00
47	Bg	3148	3003	0.00
48	Bg	3110	2966	0.00
49	Bg	3092	2949	0.00
50	Bg	3074	2931	0.00
51	Bg	3065	2923	0.00
52	Bg	1547	1475	0.00
53	Bg	1359	1296	0.00
54	Bg	1347	1285	0.00
55	Bg	1344	1282	0.00
56	Bg	1291	1231	0.00
57	Bg	1241	1183	0.00
58	Bg	1024	977	0.00
59	Bg	889	848	0.00
60	Bg	786	749	0.00
61	Bg	754	719	0.00
62	Bg	245	234	0.00
63	Bg	159	152	0.00
64	Bg	107	102	0.00
65	Bg	75	71	0.00
66	Bu	3154	3008	84.69
67	Bu	3065	2923	76.10
68	Bu	3056	2915	218.13
69	Bu	3050	2909	39.41
70	Bu	3041	2900	4.21
71	Bu	3037	2896	0.15
72	Bu	1562	1489	18.60
73	Bu	1554	1482	2.98
74	Bu	1544	1472	2.58
75	Bu	1536	1465	0.27
76	Bu	1532	1461	0.04
77	Bu	1459	1392	10.23
78	Bu	1424	1358	1.42
79	Bu	1410	1344	1.42
80	Bu	1352	1289	0.33
81	Bu	1278	1219	1.12
82	Bu	1147	1094	15.98
83	Bu	1116	1065	0.61
84	Bu	1090	1040	0.29
85	Bu	1017	970	0.04
86	Bu	930	887	5.90
87	Bu	475	453	0.07
88	Bu	405	386	0.12
89	Bu	238	227	0.03
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67654.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 64522.3 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
0.28394	0.00847	0.00835

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	0.764	0.000
C2	-0.002	-0.764	0.000
C3	-1.401	1.371	0.000
C4	1.401	-1.371	0.000
C5	-1.401	2.900	0.000
C6	1.401	-2.900	0.000
C7	-2.806	3.505	0.000
C8	2.806	-3.505	0.000
C9	-2.796	5.032	0.000
C10	2.796	-5.032	0.000
H11	0.554	1.125	0.878
H12	0.554	1.125	-0.878
H13	-0.554	-1.125	0.878
H14	-0.554	-1.125	-0.878
H15	-1.952	1.009	-0.878
H16	-1.952	1.009	0.878
H17	1.952	-1.009	-0.878
H18	1.952	-1.009	0.878
H19	-0.851	3.264	0.878
H20	-0.851	3.264	-0.878
H21	0.851	-3.264	0.878
H22	0.851	-3.264	-0.878
H23	-3.354	3.140	-0.877
H24	-3.354	3.140	0.877
H25	3.354	-3.140	-0.877
H26	3.354	-3.140	0.877
H27	-3.809	5.441	0.000
H28	-2.278	5.420	0.883
H29	-2.278	5.420	-0.883
H30	3.809	-5.441	0.000
H31	2.278	-5.420	0.883
H32	2.278	-5.420	-0.883

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		1.5290	1.5289	2.5532	2.5555	3.9226	3.9236	5.1076	5.1029	6.4344	1.0980	1.0980	2.1569	2.1569	2.1565	2.1565	2.7783	2.7783	2.7827	2.7827	4.2090	4.2090	4.2040	4.2040	5.2196	5.2196	6.0329	5.2584	5.2584	7.2800	6.6485	6.6485
C2	1.5290		2.5532	1.5289	3.9226	2.5555	5.1076	3.9236	6.4344	5.1029	2.1569	2.1569	1.0980	1.0980	2.7783	2.7783	2.1565	2.1565	4.2090	4.2090	2.7827	2.7827	5.2196	5.2196	4.2040	4.2040	7.2800	6.6485	6.6485	6.0329	5.2584	5.2584
C3	1.5289	2.5532		3.9210	1.5288	5.1086	2.5544	6.4402	3.9171	7.6560	2.1571	2.1571	2.7791	2.7791	1.0981	1.0981	4.2050	4.2050	2.1573	2.1573	5.2272	5.2272	2.7766	2.7766	6.6127	6.6127	4.7286	4.2352	4.2352	8.5763	7.7740	7.7740
C4	2.5532	1.5289	3.9210		5.1086	1.5288	6.4402	2.5544	7.6560	3.9171	2.7791	2.7791	2.1571	2.1571	4.2050	4.2050	1.0981	1.0981	5.2272	5.2272	2.1573	2.1573	6.6127	6.6127	2.7766	2.7766	8.5763	7.7740	7.7740	4.7286	4.2352	4.2352
C5	2.5555	3.9226	1.5288	5.1086		6.4418	1.5294	7.6631	2.5474	8.9739	2.7825	2.7825	4.2065	4.2065	2.1565	2.1565	5.2248	5.2248	1.0981	1.0981	6.6206	6.6206	2.1542	2.1542	7.7367	7.7367	3.5006	2.8101	2.8101	9.8346	9.1398	9.1398
C6	3.9226	2.5555	5.1086	1.5288	6.4418		7.6631	1.5294	8.9739	2.5474	4.2065	4.2065	2.7825	2.7825	5.2248	5.2248	2.1565	2.1565	6.6206	6.6206	1.0981	1.0981	7.7367	7.7367	2.1542	2.1542	9.8346	9.1398	9.1398	3.5006	2.8101	2.8101
C7	3.9236	5.1076	2.5544	6.4402	1.5294	7.6631		8.9793	1.5270	10.2105	4.2095	4.2095	5.2233	5.2233	2.7799	2.7799	6.6171	6.6171	2.1568	2.1568	7.7429	7.7429	1.0970	1.0970	9.1027	9.1027	2.1805	2.1733	2.1733	11.1259	10.3090	10.3090
C8	5.1076	3.9236	6.4402	2.5544	7.6631	1.5294	8.9793		10.2105	1.5270	5.2233	5.2233	4.2095	4.2095	6.6171	6.6171	2.7799	2.7799	7.7429	7.7429	2.1568	2.1568	9.1027	9.1027	1.0970	1.0970	11.1259	10.3090	10.3090	2.1805	2.1733	2.1733
C9	5.1029	6.4344	3.9171	7.6560	2.5474	8.9739	1.5270	10.2105		11.5127	5.2202	5.2202	6.6114	6.6114	4.2028	4.2028	7.7336	7.7336	2.7715	2.7715	9.1039	9.1039	2.1592	2.1592	10.2644	10.2644	1.0930	1.0942	1.0942	12.3815	11.6516	11.6516
C10	6.4344	5.1029	7.6560	3.9171	8.9739	2.5474	10.2105	1.5270	11.5127		6.6114	6.6114	5.2202	5.2202	7.7336	7.7336	4.2028	4.2028	9.1039	9.1039	2.7715	2.7715	10.2644	10.2644	2.1592	2.1592	12.3815	11.6516	11.6516	1.0930	1.0942	1.0942
H11	1.0980	2.1569	2.1571	2.7791	2.7825	4.2065	4.2095	5.2233	5.2202	6.6114		1.7561	2.5088	3.0623	3.0622	2.5087	3.0977	2.5519	2.5581	3.1028	4.3991	4.7366	4.7337	4.3963	5.3955	5.1020	6.1992	5.1440	5.4371	7.3814	6.7684	6.9938
H12	1.0980	2.1569	2.1571	2.7791	2.7825	4.2065	4.2095	5.2233	5.2202	6.6114	1.7561		3.0623	2.5088	2.5087	3.0622	2.5519	3.0977	3.1028	2.5581	4.7366	4.3991	4.3963	4.7337	5.1020	5.3955	6.1992	5.4371	5.1440	7.3814	6.9938	6.7684
H13	2.1569	1.0980	2.7791	2.1571	4.2065	2.7825	5.2233	4.2095	6.6114	5.2202	2.5088	3.0623		1.7561	3.0977	2.5519	3.0622	2.5087	4.3991	4.7366	2.5581	3.1028	5.3955	5.1020	4.7337	4.3963	7.3814	6.7684	6.9938	6.1992	5.1440	5.4371
H14	2.1569	1.0980	2.7791	2.1571	4.2065	2.7825	5.2233	4.2095	6.6114	5.2202	3.0623	2.5088	1.7561		2.5519	3.0977	2.5087	3.0622	4.7366	4.3991	3.1028	2.5581	5.1020	5.3955	4.3963	4.7337	7.3814	6.9938	6.7684	6.1992	5.4371	5.1440
H15	2.1565	2.7783	1.0981	4.2050	2.1565	5.2248	2.7799	6.6171	4.2028	7.7336	3.0622	2.5087	3.0977	2.5519		1.7559	4.3952	4.7330	3.0625	2.5091	5.4033	5.1100	2.5501	3.0956	6.7355	6.9604	4.8845	4.7600	4.4223	8.6930	7.8948	7.6960
H16	2.1565	2.7783	1.0981	4.2050	2.1565	5.2248	2.7799	6.6171	4.2028	7.7336	2.5087	3.0622	2.5519	3.0977	1.7559		4.7330	4.3952	2.5091	3.0625	5.1100	5.4033	3.0956	2.5501	6.9604	6.7355	4.8845	4.4223	4.7600	8.6930	7.6960	7.8948
H17	2.7783	2.1565	4.2050	1.0981	5.2248	2.1565	6.6171	2.7799	7.7336	4.2028	3.0977	2.5519	3.0622	2.5087	4.3952	4.7330		1.7559	5.4033	5.1100	3.0625	2.5091	6.7355	6.9604	2.5501	3.0956	8.6930	7.8948	7.6960	4.8845	4.7600	4.4223
H18	2.7783	2.1565	4.2050	1.0981	5.2248	2.1565	6.6171	2.7799	7.7336	4.2028	2.5519	3.0977	2.5087	3.0622	4.7330	4.3952	1.7559		5.1100	5.4033	2.5091	3.0625	6.9604	6.7355	3.0956	2.5501	8.6930	7.6960	7.8948	4.8845	4.4223	4.7600
H19	2.7827	4.2090	2.1573	5.2272	1.0981	6.6206	2.1568	7.7429	2.7715	9.1039	2.5581	3.1028	4.3991	4.7366	3.0625	2.5091	5.4033	5.1100		1.7559	6.7452	6.9700	3.0598	2.5065	7.8586	7.6601	3.7769	2.5860	3.1286	9.9121	9.2297	9.3962
H20	2.7827	4.2090	2.1573	5.2272	1.0981	6.6206	2.1568	7.7429	2.7715	9.1039	3.1028	2.5581	4.7366	4.3991	2.5091	3.0625	5.1100	5.4033	1.7559		6.9700	6.7452	2.5065	3.0598	7.6601	7.8586	3.7769	3.1286	2.5860	9.9121	9.3962	9.2297
H21	4.2090	2.7827	5.2272	2.1573	6.6206	1.0981	7.7429	2.1568	9.1039	2.7715	4.3991	4.7366	2.5581	3.1028	5.4033	5.1100	3.0625	2.5091	6.7452	6.9700		1.7559	7.8586	7.6601	3.0598	2.5065	9.9121	9.2297	9.3962	3.7769	2.5860	3.1286
H22	4.2090	2.7827	5.2272	2.1573	6.6206	1.0981	7.7429	2.1568	9.1039	2.7715	4.7366	4.3991	3.1028	2.5581	5.1100	5.4033	2.5091	3.0625	6.9700	6.7452	1.7559		7.6601	7.8586	2.5065	3.0598	9.9121	9.3962	9.2297	3.7769	3.1286	2.5860
H23	4.2040	5.2196	2.7766	6.6127	2.1542	7.7367	1.0970	9.1027	2.1592	10.2644	4.7337	4.3963	5.3955	5.1020	2.5501	3.0956	6.7355	6.9604	3.0598	2.5065	7.8586	7.6601		1.7541	9.1881	9.3540	2.5045	3.0745	2.5209	11.2117	10.3961	10.2460
H24	4.2040	5.2196	2.7766	6.6127	2.1542	7.7367	1.0970	9.1027	2.1592	10.2644	4.3963	4.7337	5.1020	5.3955	3.0956	2.5501	6.9604	6.7355	2.5065	3.0598	7.6601	7.8586	1.7541		9.3540	9.1881	2.5045	2.5209	3.0745	11.2117	10.2460	10.3961
H25	5.2196	4.2040	6.6127	2.7766	7.7367	2.1542	9.1027	1.0970	10.2644	2.1592	5.3955	5.1020	4.7337	4.3963	6.7355	6.9604	2.5501	3.0956	7.8586	7.6601	3.0598	2.5065	9.1881	9.3540		1.7541	11.2117	10.3961	10.2460	2.5045	3.0745	2.5209
H26	5.2196	4.2040	6.6127	2.7766	7.7367	2.1542	9.1027	1.0970	10.2644	2.1592	5.1020	5.3955	4.3963	4.7337	6.9604	6.7355	3.0956	2.5501	7.6601	7.8586	2.5065	3.0598	9.3540	9.1881	1.7541		11.2117	10.2460	10.3961	2.5045	2.5209	3.0745
H27	6.0329	7.2800	4.7286	8.5763	3.5006	9.8346	2.1805	11.1259	1.0930	12.3815	6.1992	6.1992	7.3814	7.3814	4.8845	4.8845	8.6930	8.6930	3.7769	3.7769	9.9121	9.9121	2.5045	2.5045	11.2117	11.2117		1.7672	1.7672	13.2835	12.4815	12.4815
H28	5.2584	6.6485	4.2352	7.7740	2.8101	9.1398	2.1733	10.3090	1.0942	11.6516	5.1440	5.4371	6.7684	6.9938	4.7600	4.4223	7.8948	7.6960	2.5860	3.1286	9.2297	9.3962	3.0745	2.5209	10.3961	10.2460	1.7672		1.7658	12.4815	11.7581	11.8899
H29	5.2584	6.6485	4.2352	7.7740	2.8101	9.1398	2.1733	10.3090	1.0942	11.6516	5.4371	5.1440	6.9938	6.7684	4.4223	4.7600	7.6960	7.8948	3.1286	2.5860	9.3962	9.2297	2.5209	3.0745	10.2460	10.3961	1.7672	1.7658		12.4815	11.8899	11.7581
H30	7.2800	6.0329	8.5763	4.7286	9.8346	3.5006	11.1259	2.1805	12.3815	1.0930	7.3814	7.3814	6.1992	6.1992	8.6930	8.6930	4.8845	4.8845	9.9121	9.9121	3.7769	3.7769	11.2117	11.2117	2.5045	2.5045	13.2835	12.4815	12.4815		1.7672	1.7672
H31	6.6485	5.2584	7.7740	4.2352	9.1398	2.8101	10.3090	2.1733	11.6516	1.0942	6.7684	6.9938	5.1440	5.4371	7.8948	7.6960	4.7600	4.4223	9.2297	9.3962	2.5860	3.1286	10.3961	10.2460	3.0745	2.5209	12.4815	11.7581	11.8899	1.7672		1.7658
H32	6.6485	5.2584	7.7740	4.2352	9.1398	2.8101	10.3090	2.1733	11.6516	1.0942	6.9938	6.7684	5.4371	5.1440	7.6960	7.8948	4.4223	4.7600	9.3962	9.2297	3.1286	2.5860	10.2460	10.3961	2.5209	3.0745	12.4815	11.8899	11.7581	1.7672	1.7658

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.223		C1	C2	H13	109.286
C1	C2	H14	109.286		C1	C3	C5	113.392
C1	C3	H15	109.253		C1	C3	H16	109.253
C2	C1	C3	113.223		C2	C1	H11	109.286
C2	C1	H12	109.286		C2	C4	C6	113.392
C2	C4	H17	109.253		C2	C4	H18	109.253
C3	C1	H11	109.303		C3	C1	H12	109.303
C3	C5	C7	113.292		C3	C5	H19	109.323
C3	C5	H20	109.323		C4	C2	H13	109.303
C4	C2	H14	109.303		C4	C6	C8	113.292
C4	C6	H21	109.323		C4	C6	H22	109.323
C5	C3	H15	109.260		C5	C3	H16	109.260
C5	C7	C9	112.916		C5	C7	H23	109.105
C5	C7	H24	109.105		C6	C4	H17	109.260
C6	C4	H18	109.260		C6	C8	C10	112.916
C6	C8	H25	109.105		C6	C8	H26	109.105
C7	C5	H19	109.244		C7	C5	H20	109.244
C7	C9	H27	111.596		C7	C9	H28	110.939
C7	C9	H29	110.939		C8	C6	H21	109.244
C8	C6	H22	109.244		C8	C10	H30	111.596
C8	C10	H31	110.939		C8	C10	H32	110.939
C9	C7	H23	109.659		C9	C7	H24	109.659
C10	C8	H25	109.659		C10	C8	H26	109.659
H11	C1	H12	106.200		H13	C2	H14	106.200
H15	C3	H16	106.170		H17	C4	H18	106.170
H19	C5	H20	106.167		H21	C6	H22	106.167
H23	C7	H24	106.171		H25	C8	H26	106.171
H27	C9	H28	107.805		H27	C9	H29	107.805
H28	C9	H29	107.587		H30	C10	H31	107.805
H30	C10	H32	107.805		H31	C10	H32	107.587

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	-0.289
2	C	-0.289
3	C	-0.289
4	C	-0.289
5	C	-0.283
6	C	-0.283
7	C	-0.294
8	C	-0.294
9	C	-0.461
10	C	-0.461
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.145
19	H	0.144
20	H	0.144
21	H	0.144
22	H	0.144
23	H	0.148
24	H	0.148
25	H	0.148
26	H	0.148
27	H	0.151
28	H	0.151
29	H	0.151
30	H	0.151
31	H	0.151
32	H	0.151

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 -68.062 -0.004 0.000 y -0.004 -68.957 0.000 z 0.000 0.000 -66.794

Traceless   x y z x -0.187 -0.004 0.000 y -0.004 -1.528 0.000 z 0.000 0.000 1.716

Polar 3z2-r2 3.431 x2-y2 0.894 xy -0.004 xz 0.000 yz 0.000

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

	x	y	z
x	15.708	-2.571	0.000
y	-2.571	18.271	0.000
z	0.000	0.000	13.842

<r²> (average value of r²) Ų

<r2>	1257.021
(<r2>)1/2	35.454