All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-392.078652
Energy at 298.15K	-392.102486
HF Energy	-392.078652
Nuclear repulsion energy	515.906984

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 B3PW91/3-21G*

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	3123	2996	0.00
2	Ag	3049	2926	0.00
3	Ag	3047	2924	0.00
4	Ag	3039	2915	0.00
5	Ag	3032	2909	0.00
6	Ag	3031	2908	0.00
7	Ag	1565	1502	0.00
8	Ag	1554	1491	0.00
9	Ag	1542	1480	0.00
10	Ag	1539	1476	0.00
11	Ag	1533	1471	0.00
12	Ag	1454	1395	0.00
13	Ag	1406	1349	0.00
14	Ag	1394	1337	0.00
15	Ag	1380	1324	0.00
16	Ag	1317	1264	0.00
17	Ag	1165	1118	0.00
18	Ag	1075	1031	0.00
19	Ag	1071	1027	0.00
20	Ag	1040	998	0.00
21	Ag	1010	969	0.00
22	Ag	900	864	0.00
23	Ag	509	489	0.00
24	Ag	364	349	0.00
25	Ag	223	214	0.00
26	Ag	137	131	0.00
27	Au	3124	2997	146.06
28	Au	3108	2982	91.24
29	Au	3090	2964	2.59
30	Au	3070	2946	0.00
31	Au	3057	2933	0.01
32	Au	1561	1498	19.74
33	Au	1378	1322	0.03
34	Au	1369	1314	0.72
35	Au	1333	1279	0.01
36	Au	1255	1204	0.33
37	Au	1099	1054	0.47
38	Au	962	923	1.53
39	Au	827	794	1.93
40	Au	756	725	3.04
41	Au	745	715	14.77
42	Au	252	242	0.00
43	Au	159	153	0.00
44	Au	130	124	0.00
45	Au	59	57	0.00
46	Au	31	29	0.00
47	Bg	3124	2997	0.00
48	Bg	3099	2974	0.00
49	Bg	3080	2955	0.00
50	Bg	3062	2938	0.00
51	Bg	3055	2931	0.00
52	Bg	1561	1498	0.00
53	Bg	1379	1323	0.00
54	Bg	1364	1309	0.00
55	Bg	1359	1304	0.00
56	Bg	1296	1244	0.00
57	Bg	1225	1175	0.00
58	Bg	1035	993	0.00
59	Bg	890	854	0.00
60	Bg	781	749	0.00
61	Bg	747	716	0.00
62	Bg	251	241	0.00
63	Bg	166	159	0.00
64	Bg	113	108	0.00
65	Bg	78	74	0.00
66	Bu	3123	2996	69.06
67	Bu	3051	2927	201.14
68	Bu	3048	2924	34.46
69	Bu	3044	2921	2.65
70	Bu	3034	2911	1.38
71	Bu	3030	2907	0.04
72	Bu	1566	1502	21.68
73	Bu	1559	1496	7.00
74	Bu	1547	1485	1.28
75	Bu	1538	1475	0.07
76	Bu	1533	1471	0.05
77	Bu	1454	1395	13.58
78	Bu	1404	1347	0.15
79	Bu	1397	1340	2.66
80	Bu	1352	1297	0.10
81	Bu	1278	1226	4.79
82	Bu	1135	1089	24.58
83	Bu	1074	1031	0.17
84	Bu	1047	1004	0.23
85	Bu	982	942	0.25
86	Bu	915	878	5.99
87	Bu	481	461	0.12
88	Bu	403	387	0.16
89	Bu	244	234	0.07
90	Bu	59	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67411.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 64674.9 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 B3PW91/3-21G*

A	B	C
0.27892	0.00842	0.00830

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.770	0.000
C2	-0.001	-0.770	0.000
C3	-1.420	1.363	0.000
C4	1.420	-1.363	0.000
C5	-1.420	2.903	0.000
C6	1.420	-2.903	0.000
C7	-2.841	3.496	0.000
C8	2.841	-3.496	0.000
C9	-2.825	5.035	0.000
C10	2.825	-5.035	0.000
H11	0.545	1.131	0.885
H12	0.545	1.131	-0.885
H13	-0.545	-1.131	0.885
H14	-0.545	-1.131	-0.885
H15	-1.964	1.001	-0.885
H16	-1.964	1.001	0.885
H17	1.964	-1.001	-0.885
H18	1.964	-1.001	0.885
H19	-0.876	3.265	0.885
H20	-0.876	3.265	-0.885
H21	0.876	-3.265	0.885
H22	0.876	-3.265	-0.885
H23	-3.383	3.132	-0.884
H24	-3.383	3.132	0.884
H25	3.383	-3.132	-0.884
H26	3.383	-3.132	0.884
H27	-3.843	5.443	0.000
H28	-2.304	5.414	0.888
H29	-2.304	5.414	-0.888
H30	3.843	-5.443	0.000
H31	2.304	-5.414	0.888
H32	2.304	-5.414	-0.888

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		1.5398	1.5397	2.5618	2.5627	3.9371	3.9380	5.1249	5.1166	6.4556	1.1001	1.1001	2.1672	2.1672	2.1672	2.1672	2.7878	2.7878	2.7894	2.7894	4.2230	4.2230	4.2203	4.2203	5.2387	5.2387	6.0511	5.2599	5.2599	7.3051	6.6582	6.6582
C2	1.5398		2.5618	1.5397	3.9371	2.5627	5.1249	3.9380	6.4556	5.1166	2.1672	2.1672	1.1001	1.1001	2.7878	2.7878	2.1672	2.1672	4.2230	4.2230	2.7894	2.7894	5.2387	5.2387	4.2203	4.2203	7.3051	6.6582	6.6582	6.0511	5.2599	5.2599
C3	1.5397	2.5618		3.9365	1.5395	5.1245	2.5631	6.4627	3.9318	7.6784	2.1674	2.1674	2.7878	2.7878	1.1002	1.1002	4.2214	4.2214	2.1675	2.1675	5.2421	5.2421	2.7864	2.7864	6.6373	6.6373	4.7454	4.2402	4.2402	8.6037	7.7834	7.7834
C4	2.5618	1.5397	3.9365		5.1245	1.5395	6.4627	2.5631	7.6784	3.9318	2.7878	2.7878	2.1674	2.1674	4.2214	4.2214	1.1002	1.1002	5.2421	5.2421	2.1675	2.1675	6.6373	6.6373	2.7864	2.7864	8.6037	7.7834	7.7834	4.7454	4.2402	4.2402
C5	2.5627	3.9371	1.5395	5.1245		6.4625	1.5398	7.6876	2.5540	9.0016	2.7894	2.7894	4.2217	4.2217	2.1670	2.1670	5.2411	5.2411	1.1002	1.1002	6.6409	6.6409	2.1649	2.1649	7.7630	7.7630	3.5108	2.8065	2.8065	9.8667	9.1552	9.1552
C6	3.9371	2.5627	5.1245	1.5395	6.4625		7.6876	1.5398	9.0016	2.5540	4.2217	4.2217	2.7894	2.7894	5.2411	5.2411	2.1670	2.1670	6.6409	6.6409	1.1002	1.1002	7.7630	7.7630	2.1649	2.1649	9.8667	9.1552	9.1552	3.5108	2.8065	2.8065
C7	3.9380	5.1249	2.5631	6.4627	1.5398	7.6876		9.0097	1.5390	10.2415	4.2235	4.2235	5.2413	5.2413	2.7893	2.7893	6.6400	6.6400	2.1668	2.1668	7.7667	7.7667	1.0993	1.0993	9.1350	9.1350	2.1898	2.1805	2.1805	11.1618	10.3269	10.3269
C8	5.1249	3.9380	6.4627	2.5631	7.6876	1.5398	9.0097		10.2415	1.5390	5.2413	5.2413	4.2235	4.2235	6.6400	6.6400	2.7893	2.7893	7.7667	7.7667	2.1668	2.1668	9.1350	9.1350	1.0993	1.0993	11.1618	10.3269	10.3269	2.1898	2.1805	2.1805
C9	5.1166	6.4556	3.9318	7.6784	2.5540	9.0016	1.5390	10.2415		11.5472	5.2326	5.2326	6.6341	6.6341	4.2192	4.2192	7.7557	7.7557	2.7772	2.7772	9.1316	9.1316	2.1713	2.1713	10.2968	10.2968	1.0966	1.0973	1.0973	12.4202	11.6738	11.6738
C10	6.4556	5.1166	7.6784	3.9318	9.0016	2.5540	10.2415	1.5390	11.5472		6.6341	6.6341	5.2326	5.2326	7.7557	7.7557	4.2192	4.2192	9.1316	9.1316	2.7772	2.7772	10.2968	10.2968	2.1713	2.1713	12.4202	11.6738	11.6738	1.0966	1.0973	1.0973
H11	1.1001	2.1672	2.1674	2.7878	2.7894	4.2217	4.2235	5.2413	5.2326	6.6341		1.7705	2.5117	3.0730	3.0732	2.5120	3.1136	2.5612	2.5640	3.1158	4.4094	4.7515	4.7497	4.4077	5.4187	5.1217	6.2152	5.1433	5.4404	7.4087	6.7776	7.0058
H12	1.1001	2.1672	2.1674	2.7878	2.7894	4.2217	4.2235	5.2413	5.2326	6.6341	1.7705		3.0730	2.5117	2.5120	3.0732	2.5612	3.1136	3.1158	2.5640	4.7515	4.4094	4.4077	4.7497	5.1217	5.4187	6.2152	5.4404	5.1433	7.4087	7.0058	6.7776
H13	2.1672	1.1001	2.7878	2.1674	4.2217	2.7894	5.2413	4.2235	6.6341	5.2326	2.5117	3.0730		1.7705	3.1136	2.5612	3.0732	2.5120	4.4094	4.7515	2.5640	3.1158	5.4187	5.1217	4.7497	4.4077	7.4087	6.7776	7.0058	6.2152	5.1433	5.4404
H14	2.1672	1.1001	2.7878	2.1674	4.2217	2.7894	5.2413	4.2235	6.6341	5.2326	3.0730	2.5117	1.7705		2.5612	3.1136	2.5120	3.0732	4.7515	4.4094	3.1158	2.5640	5.1217	5.4187	4.4077	4.7497	7.4087	7.0058	6.7776	6.2152	5.4404	5.1433
H15	2.1672	2.7878	1.1002	4.2214	2.1670	5.2411	2.7893	6.6400	4.2192	7.7557	3.0732	2.5120	3.1136	2.5612		1.7704	4.4081	4.7503	3.0732	2.5121	5.4223	5.1252	2.5604	3.1124	6.7576	6.9854	4.9041	4.7682	4.4262	8.7194	7.9060	7.7045
H16	2.1672	2.7878	1.1002	4.2214	2.1670	5.2411	2.7893	6.6400	4.2192	7.7557	2.5120	3.0732	2.5612	3.1136	1.7704		4.7503	4.4081	2.5121	3.0732	5.1252	5.4223	3.1124	2.5604	6.9854	6.7576	4.9041	4.4262	4.7682	8.7194	7.7045	7.9060
H17	2.7878	2.1672	4.2214	1.1002	5.2411	2.1670	6.6400	2.7893	7.7557	4.2192	3.1136	2.5612	3.0732	2.5120	4.4081	4.7503		1.7704	5.4223	5.1252	3.0732	2.5121	6.7576	6.9854	2.5604	3.1124	8.7194	7.9060	7.7045	4.9041	4.7682	4.4262
H18	2.7878	2.1672	4.2214	1.1002	5.2411	2.1670	6.6400	2.7893	7.7557	4.2192	2.5612	3.1136	2.5120	3.0732	4.7503	4.4081	1.7704		5.1252	5.4223	2.5121	3.0732	6.9854	6.7576	3.1124	2.5604	8.7194	7.7045	7.9060	4.9041	4.4262	4.7682
H19	2.7894	4.2230	2.1675	5.2421	1.1002	6.6409	2.1668	7.7667	2.7772	9.1316	2.5640	3.1158	4.4094	4.7515	3.0732	2.5121	5.4223	5.1252		1.7701	6.7620	6.9899	3.0708	2.5098	7.8867	7.6856	3.7850	2.5793	3.1300	9.9447	9.2436	9.4122
H20	2.7894	4.2230	2.1675	5.2421	1.1002	6.6409	2.1668	7.7667	2.7772	9.1316	3.1158	2.5640	4.7515	4.4094	2.5121	3.0732	5.1252	5.4223	1.7701		6.9899	6.7620	2.5098	3.0708	7.6856	7.8867	3.7850	3.1300	2.5793	9.9447	9.4122	9.2436
H21	4.2230	2.7894	5.2421	2.1675	6.6409	1.1002	7.7667	2.1668	9.1316	2.7772	4.4094	4.7515	2.5640	3.1158	5.4223	5.1252	3.0732	2.5121	6.7620	6.9899		1.7701	7.8867	7.6856	3.0708	2.5098	9.9447	9.2436	9.4122	3.7850	2.5793	3.1300
H22	4.2230	2.7894	5.2421	2.1675	6.6409	1.1002	7.7667	2.1668	9.1316	2.7772	4.7515	4.4094	3.1158	2.5640	5.1252	5.4223	2.5121	3.0732	6.9899	6.7620	1.7701		7.6856	7.8867	2.5098	3.0708	9.9447	9.4122	9.2436	3.7850	3.1300	2.5793
H23	4.2203	5.2387	2.7864	6.6373	2.1649	7.7630	1.0993	9.1350	2.1713	10.2968	4.7497	4.4077	5.4187	5.1217	2.5604	3.1124	6.7576	6.9854	3.0708	2.5098	7.8867	7.6856		1.7686	9.2201	9.3882	2.5170	3.0842	2.5242	11.2485	10.4168	10.2650
H24	4.2203	5.2387	2.7864	6.6373	2.1649	7.7630	1.0993	9.1350	2.1713	10.2968	4.4077	4.7497	5.1217	5.4187	3.1124	2.5604	6.9854	6.7576	2.5098	3.0708	7.6856	7.8867	1.7686		9.3882	9.2201	2.5170	2.5242	3.0842	11.2485	10.2650	10.4168
H25	5.2387	4.2203	6.6373	2.7864	7.7630	2.1649	9.1350	1.0993	10.2968	2.1713	5.4187	5.1217	4.7497	4.4077	6.7576	6.9854	2.5604	3.1124	7.8867	7.6856	3.0708	2.5098	9.2201	9.3882		1.7686	11.2485	10.4168	10.2650	2.5170	3.0842	2.5242
H26	5.2387	4.2203	6.6373	2.7864	7.7630	2.1649	9.1350	1.0993	10.2968	2.1713	5.1217	5.4187	4.4077	4.7497	6.9854	6.7576	3.1124	2.5604	7.6856	7.8867	2.5098	3.0708	9.3882	9.2201	1.7686		11.2485	10.2650	10.4168	2.5170	2.5242	3.0842
H27	6.0511	7.3051	4.7454	8.6037	3.5108	9.8667	2.1898	11.1618	1.0966	12.4202	6.2152	6.2152	7.4087	7.4087	4.9041	4.9041	8.7194	8.7194	3.7850	3.7850	9.9447	9.9447	2.5170	2.5170	11.2485	11.2485		1.7774	1.7774	13.3263	12.5079	12.5079
H28	5.2599	6.6582	4.2402	7.7834	2.8065	9.1552	2.1805	10.3269	1.0973	11.6738	5.1433	5.4404	6.7776	7.0058	4.7682	4.4262	7.9060	7.7045	2.5793	3.1300	9.2436	9.4122	3.0842	2.5242	10.4168	10.2650	1.7774		1.7761	12.5079	11.7674	11.9006
H29	5.2599	6.6582	4.2402	7.7834	2.8065	9.1552	2.1805	10.3269	1.0973	11.6738	5.4404	5.1433	7.0058	6.7776	4.4262	4.7682	7.7045	7.9060	3.1300	2.5793	9.4122	9.2436	2.5242	3.0842	10.2650	10.4168	1.7774	1.7761		12.5079	11.9006	11.7674
H30	7.3051	6.0511	8.6037	4.7454	9.8667	3.5108	11.1618	2.1898	12.4202	1.0966	7.4087	7.4087	6.2152	6.2152	8.7194	8.7194	4.9041	4.9041	9.9447	9.9447	3.7850	3.7850	11.2485	11.2485	2.5170	2.5170	13.3263	12.5079	12.5079		1.7774	1.7774
H31	6.6582	5.2599	7.7834	4.2402	9.1552	2.8065	10.3269	2.1805	11.6738	1.0973	6.7776	7.0058	5.1433	5.4404	7.9060	7.7045	4.7682	4.4262	9.2436	9.4122	2.5793	3.1300	10.4168	10.2650	3.0842	2.5242	12.5079	11.7674	11.9006	1.7774		1.7761
H32	6.6582	5.2599	7.7834	4.2402	9.1552	2.8065	10.3269	2.1805	11.6738	1.0973	7.0058	6.7776	5.4404	5.1433	7.7045	7.9060	4.4262	4.7682	9.4122	9.2436	3.1300	2.5793	10.2650	10.4168	2.5242	3.0842	12.5079	11.9006	11.7674	1.7774	1.7761

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.591		C1	C2	H13	109.224
C1	C2	H14	109.224		C1	C3	C5	112.660
C1	C3	H15	109.225		C1	C3	H16	109.225
C2	C1	C3	112.591		C2	C1	H11	109.224
C2	C1	H12	109.224		C2	C4	C6	112.660
C2	C4	H17	109.225		C2	C4	H18	109.225
C3	C1	H11	109.248		C3	C1	H12	109.248
C3	C5	C7	112.683		C3	C5	H19	109.259
C3	C5	H20	109.259		C4	C2	H13	109.248
C4	C2	H14	109.248		C4	C6	C8	112.683
C4	C6	H21	109.259		C4	C6	H22	109.259
C5	C3	H15	109.219		C5	C3	H16	109.219
C5	C7	C9	112.104		C5	C7	H23	109.098
C5	C7	H24	109.098		C6	C4	H17	109.219
C6	C4	H18	109.219		C6	C8	C10	112.104
C6	C8	H25	109.098		C6	C8	H26	109.098
C7	C5	H19	109.186		C7	C5	H20	109.186
C7	C9	H27	111.270		C7	C9	H28	110.485
C7	C9	H29	110.485		C8	C6	H21	109.186
C8	C6	H22	109.186		C8	C10	H30	111.270
C8	C10	H31	110.485		C8	C10	H32	110.485
C9	C7	H23	109.650		C9	C7	H24	109.650
C10	C8	H25	109.650		C10	C8	H26	109.650
H11	C1	H12	107.156		H13	C2	H14	107.156
H15	C3	H16	107.140		H17	C4	H18	107.140
H19	C5	H20	107.112		H21	C6	H22	107.112
H23	C7	H24	107.110		H25	C8	H26	107.110
H27	C9	H28	108.222		H27	C9	H29	108.222
H28	C9	H29	108.052		H30	C10	H31	108.222
H30	C10	H32	108.222		H31	C10	H32	108.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.410
2	C	-0.410
3	C	-0.410
4	C	-0.410
5	C	-0.404
6	C	-0.404
7	C	-0.428
8	C	-0.428
9	C	-0.614
10	C	-0.614
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205
15	H	0.205
16	H	0.205
17	H	0.205
18	H	0.205
19	H	0.205
20	H	0.205
21	H	0.205
22	H	0.205
23	H	0.208
24	H	0.208
25	H	0.208
26	H	0.208
27	H	0.207
28	H	0.207
29	H	0.207
30	H	0.207
31	H	0.207
32	H	0.207

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 -68.100 0.113 0.000 y 0.113 -68.889 0.000 z 0.000 0.000 -66.750

Traceless   x y z x -0.281 0.113 0.000 y 0.113 -1.464 0.000 z 0.000 0.000 1.744

Polar 3z2-r2 3.489 x2-y2 0.789 xy 0.113 xz 0.000 yz 0.000

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

	x	y	z
x	15.236	-2.727	0.000
y	-2.727	17.891	0.000
z	0.000	0.000	13.279

<r²> (average value of r²) Ų

<r2>	1264.277
(<r2>)1/2	35.557