All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-394.216444
Energy at 298.15K	-394.240170
HF Energy	-394.216444
Nuclear repulsion energy	516.990765

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-pVDZ

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	3121	3012	0.00
2	Ag	3035	2928	0.00
3	Ag	3025	2919	0.00
4	Ag	3015	2909	0.00
5	Ag	3012	2907	0.00
6	Ag	3009	2904	0.00
7	Ag	1482	1430	0.00
8	Ag	1473	1421	0.00
9	Ag	1462	1411	0.00
10	Ag	1460	1409	0.00
11	Ag	1456	1405	0.00
12	Ag	1407	1357	0.00
13	Ag	1398	1349	0.00
14	Ag	1389	1340	0.00
15	Ag	1336	1289	0.00
16	Ag	1258	1214	0.00
17	Ag	1157	1117	0.00
18	Ag	1094	1055	0.00
19	Ag	1090	1052	0.00
20	Ag	1043	1007	0.00
21	Ag	1038	1002	0.00
22	Ag	901	870	0.00
23	Ag	502	484	0.00
24	Ag	356	344	0.00
25	Ag	224	216	0.00
26	Ag	133	128	0.00
27	Au	3114	3005	101.55
28	Au	3081	2973	197.22
29	Au	3068	2960	5.63
30	Au	3050	2943	0.06
31	Au	3038	2932	0.06
32	Au	1468	1417	13.66
33	Au	1326	1280	0.03
34	Au	1318	1272	0.74
35	Au	1281	1236	0.04
36	Au	1210	1168	0.09
37	Au	1041	1004	0.16
38	Au	921	889	0.75
39	Au	800	772	1.05
40	Au	741	715	2.28
41	Au	737	711	7.59
42	Au	253	244	0.00
43	Au	158	153	0.00
44	Au	132	127	0.00
45	Au	56	54	0.00
46	Au	31	30	0.00
47	Bg	3114	3005	0.00
48	Bg	3075	2967	0.00
49	Bg	3059	2952	0.00
50	Bg	3043	2936	0.00
51	Bg	3036	2930	0.00
52	Bg	1468	1417	0.00
53	Bg	1327	1280	0.00
54	Bg	1312	1266	0.00
55	Bg	1307	1262	0.00
56	Bg	1246	1202	0.00
57	Bg	1190	1148	0.00
58	Bg	986	951	0.00
59	Bg	857	827	0.00
60	Bg	760	733	0.00
61	Bg	736	710	0.00
62	Bg	252	243	0.00
63	Bg	168	162	0.00
64	Bg	110	106	0.00
65	Bg	79	76	0.00
66	Bu	3121	3012	70.27
67	Bu	3034	2928	75.22
68	Bu	3026	2920	221.39
69	Bu	3020	2915	29.54
70	Bu	3011	2906	4.93
71	Bu	3010	2904	0.01
72	Bu	1485	1433	10.80
73	Bu	1478	1426	1.84
74	Bu	1466	1415	0.86
75	Bu	1459	1408	0.55
76	Bu	1456	1405	0.06
77	Bu	1405	1356	0.84
78	Bu	1395	1346	3.18
79	Bu	1368	1320	1.36
80	Bu	1297	1252	2.42
81	Bu	1219	1176	5.34
82	Bu	1113	1074	3.23
83	Bu	1093	1055	0.18
84	Bu	1072	1035	0.38
85	Bu	1008	973	0.00
86	Bu	909	877	4.12
87	Bu	472	456	0.05
88	Bu	401	387	0.12
89	Bu	238	230	0.02
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66213.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 63896.3 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 B3PW91/cc-pVDZ

A	B	C
0.28363	0.00844	0.00832

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

Geometric Data calculated at B3PW91/cc-pVDZ

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	-1.402	1.373	0.000
C4	1.402	-1.373	0.000
C5	-1.411	2.900	0.000
C6	1.411	-2.900	0.000
C7	-2.812	3.507	0.000
C8	2.812	-3.507	0.000
C9	-2.812	5.032	0.000
C10	2.812	-5.032	0.000
H11	0.556	1.130	0.881
H12	0.556	1.130	-0.881
H13	-0.556	-1.130	0.881
H14	-0.556	-1.130	-0.881
H15	-1.960	1.005	-0.881
H16	-1.960	1.005	0.881
H17	1.960	-1.005	-0.881
H18	1.960	-1.005	0.881
H19	-0.854	3.269	0.882
H20	-0.854	3.269	-0.882
H21	0.854	-3.269	0.882
H22	0.854	-3.269	-0.882
H23	-3.368	3.137	-0.881
H24	-3.368	3.137	0.881
H25	3.368	-3.137	-0.881
H26	3.368	-3.137	0.881
H27	-3.836	5.438	0.000
H28	-2.296	5.432	0.888
H29	-2.296	5.432	-0.888
H30	3.836	-5.438	0.000
H31	2.296	-5.432	0.888
H32	2.296	-5.432	-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		1.5272	1.5271	2.5566	2.5591	3.9264	3.9275	5.1145	5.1106	6.4427	1.1060	1.1060	2.1613	2.1613	2.1608	2.1608	2.7845	2.7845	2.7892	2.7892	4.2155	4.2155	4.2122	4.2122	5.2298	5.2298	6.0459	5.2772	5.2772	7.2933	6.6678	6.6678
C2	1.5272		2.5566	1.5271	3.9264	2.5591	5.1145	3.9275	6.4427	5.1106	2.1613	2.1613	1.1060	1.1060	2.7845	2.7845	2.1608	2.1608	4.2155	4.2155	2.7892	2.7892	5.2298	5.2298	4.2122	4.2122	7.2933	6.6678	6.6678	6.0459	5.2772	5.2772
C3	1.5271	2.5566		3.9248	1.5269	5.1157	2.5579	6.4479	3.9214	7.6671	2.1615	2.1615	2.7854	2.7854	1.1061	1.1061	4.2113	4.2113	2.1617	2.1617	5.2358	5.2358	2.7847	2.7847	6.6238	6.6238	4.7382	4.2505	4.2505	8.5925	7.7960	7.7960
C4	2.5566	1.5271	3.9248		5.1157	1.5269	6.4479	2.5579	7.6671	3.9214	2.7854	2.7854	2.1615	2.1615	4.2113	4.2113	1.1061	1.1061	5.2358	5.2358	2.1617	2.1617	6.6238	6.6238	2.7847	2.7847	8.5925	7.7960	7.7960	4.7382	4.2505	4.2505
C5	2.5591	3.9264	1.5269	5.1157		6.4498	1.5273	7.6736	2.5514	8.9861	2.7891	2.7891	4.2130	4.2130	2.1608	2.1608	5.2333	5.2333	1.1063	1.1063	6.6302	6.6302	2.1595	2.1595	7.7501	7.7501	3.5106	2.8259	2.8259	9.8516	9.1628	9.1628
C6	3.9264	2.5591	5.1157	1.5269	6.4498		7.6736	1.5273	8.9861	2.5514	4.2130	4.2130	2.7891	2.7891	5.2333	5.2333	2.1608	2.1608	6.6302	6.6302	1.1063	1.1063	7.7501	7.7501	2.1595	2.1595	9.8516	9.1628	9.1628	3.5106	2.8259	2.8259
C7	3.9275	5.1145	2.5579	6.4479	1.5273	7.6736		8.9907	1.5250	10.2250	4.2161	4.2161	5.2316	5.2316	2.7863	2.7863	6.6265	6.6265	2.1611	2.1611	7.7544	7.7544	1.1053	1.1053	9.1171	9.1171	2.1858	2.1825	2.1825	11.1453	10.3342	10.3342
C8	5.1145	3.9275	6.4479	2.5579	7.6736	1.5273	8.9907		10.2250	1.5250	5.2316	5.2316	4.2161	4.2161	6.6265	6.6265	2.7863	2.7863	7.7544	7.7544	2.1611	2.1611	9.1171	9.1171	1.1053	1.1053	11.1453	10.3342	10.3342	2.1858	2.1825	2.1825
C9	5.1106	6.4427	3.9214	7.6671	2.5514	8.9861	1.5250	10.2250		11.5291	5.2297	5.2297	6.6211	6.6211	4.2096	4.2096	7.7457	7.7457	2.7788	2.7788	9.1172	9.1172	2.1622	2.1622	10.2817	10.2817	1.1013	1.1028	1.1028	12.4027	11.6785	11.6785
C10	6.4427	5.1106	7.6671	3.9214	8.9861	2.5514	10.2250	1.5250	11.5291		6.6211	6.6211	5.2297	5.2297	7.7457	7.7457	4.2096	4.2096	9.1172	9.1172	2.7788	2.7788	10.2817	10.2817	2.1622	2.1622	12.4027	11.6785	11.6785	1.1013	1.1028	1.1028
H11	1.1060	2.1613	2.1615	2.7854	2.7891	4.2130	4.2161	5.2316	5.2297	6.6211		1.7630	2.5197	3.0752	3.0751	2.5197	3.1043	2.5552	2.5618	3.1098	4.4093	4.7487	4.7474	4.4081	5.4059	5.1106	6.2153	5.1618	5.4567	7.3944	6.7893	7.0162
H12	1.1060	2.1613	2.1615	2.7854	2.7891	4.2130	4.2161	5.2316	5.2297	6.6211	1.7630		3.0752	2.5197	2.5197	3.0751	2.5552	3.1043	3.1098	2.5618	4.7487	4.4093	4.4081	4.7474	5.1106	5.4059	6.2153	5.4567	5.1618	7.3944	7.0162	6.7893
H13	2.1613	1.1060	2.7854	2.1615	4.2130	2.7891	5.2316	4.2161	6.6211	5.2297	2.5197	3.0752		1.7630	3.1043	2.5552	3.0751	2.5197	4.4093	4.7487	2.5618	3.1098	5.4059	5.1106	4.7474	4.4081	7.3944	6.7893	7.0162	6.2153	5.1618	5.4567
H14	2.1613	1.1060	2.7854	2.1615	4.2130	2.7891	5.2316	4.2161	6.6211	5.2297	3.0752	2.5197	1.7630		2.5552	3.1043	2.5197	3.0751	4.7487	4.4093	3.1098	2.5618	5.1106	5.4059	4.4081	4.7474	7.3944	7.0162	6.7893	6.2153	5.4567	5.1618
H15	2.1608	2.7845	1.1061	4.2113	2.1608	5.2333	2.7863	6.6265	4.2096	7.7457	3.0751	2.5197	3.1043	2.5552		1.7627	4.4053	4.7448	3.0753	2.5199	5.4121	5.1169	2.5554	3.1042	6.7489	6.9752	4.8939	4.7799	4.4403	8.7112	7.9172	7.7170
H16	2.1608	2.7845	1.1061	4.2113	2.1608	5.2333	2.7863	6.6265	4.2096	7.7457	2.5197	3.0751	2.5552	3.1043	1.7627		4.7448	4.4053	2.5199	3.0753	5.1169	5.4121	3.1042	2.5554	6.9752	6.7489	4.8939	4.4403	4.7799	8.7112	7.7170	7.9172
H17	2.7845	2.1608	4.2113	1.1061	5.2333	2.1608	6.6265	2.7863	7.7457	4.2096	3.1043	2.5552	3.0751	2.5197	4.4053	4.7448		1.7627	5.4121	5.1169	3.0753	2.5199	6.7489	6.9752	2.5554	3.1042	8.7112	7.9172	7.7170	4.8939	4.7799	4.4403
H18	2.7845	2.1608	4.2113	1.1061	5.2333	2.1608	6.6265	2.7863	7.7457	4.2096	2.5552	3.1043	2.5197	3.0751	4.7448	4.4053	1.7627		5.1169	5.4121	2.5199	3.0753	6.9752	6.7489	3.1042	2.5554	8.7112	7.7170	7.9172	4.8939	4.4403	4.7799
H19	2.7892	4.2155	2.1617	5.2358	1.1063	6.6302	2.1611	7.7544	2.7788	9.1172	2.5618	3.1098	4.4093	4.7487	3.0753	2.5199	5.4121	5.1169		1.7630	6.7572	6.9834	3.0736	2.5180	7.8722	7.6723	3.7917	2.6001	3.1451	9.9290	9.2539	9.4216
H20	2.7892	4.2155	2.1617	5.2358	1.1063	6.6302	2.1611	7.7544	2.7788	9.1172	3.1098	2.5618	4.7487	4.4093	2.5199	3.0753	5.1169	5.4121	1.7630		6.9834	6.7572	2.5180	3.0736	7.6723	7.8722	3.7917	3.1451	2.6001	9.9290	9.4216	9.2539
H21	4.2155	2.7892	5.2358	2.1617	6.6302	1.1063	7.7544	2.1611	9.1172	2.7788	4.4093	4.7487	2.5618	3.1098	5.4121	5.1169	3.0753	2.5199	6.7572	6.9834		1.7630	7.8722	7.6723	3.0736	2.5180	9.9290	9.2539	9.4216	3.7917	2.6001	3.1451
H22	4.2155	2.7892	5.2358	2.1617	6.6302	1.1063	7.7544	2.1611	9.1172	2.7788	4.7487	4.4093	3.1098	2.5618	5.1169	5.4121	2.5199	3.0753	6.9834	6.7572	1.7630		7.6723	7.8722	2.5180	3.0736	9.9290	9.4216	9.2539	3.7917	3.1451	2.6001
H23	4.2122	5.2298	2.7847	6.6238	2.1595	7.7501	1.1053	9.1171	2.1622	10.2817	4.7474	4.4081	5.4059	5.1106	2.5554	3.1042	6.7489	6.9752	3.0736	2.5180	7.8722	7.6723		1.7620	9.2060	9.3731	2.5078	3.0900	2.5335	11.2346	10.4236	10.2724
H24	4.2122	5.2298	2.7847	6.6238	2.1595	7.7501	1.1053	9.1171	2.1622	10.2817	4.4081	4.7474	5.1106	5.4059	3.1042	2.5554	6.9752	6.7489	2.5180	3.0736	7.6723	7.8722	1.7620		9.3731	9.2060	2.5078	2.5335	3.0900	11.2346	10.2724	10.4236
H25	5.2298	4.2122	6.6238	2.7847	7.7501	2.1595	9.1171	1.1053	10.2817	2.1622	5.4059	5.1106	4.7474	4.4081	6.7489	6.9752	2.5554	3.1042	7.8722	7.6723	3.0736	2.5180	9.2060	9.3731		1.7620	11.2346	10.4236	10.2724	2.5078	3.0900	2.5335
H26	5.2298	4.2122	6.6238	2.7847	7.7501	2.1595	9.1171	1.1053	10.2817	2.1622	5.1106	5.4059	4.4081	4.7474	6.9752	6.7489	3.1042	2.5554	7.6723	7.8722	2.5180	3.0736	9.3731	9.2060	1.7620		11.2346	10.2724	10.4236	2.5078	2.5335	3.0900
H27	6.0459	7.2933	4.7382	8.5925	3.5106	9.8516	2.1858	11.1453	1.1013	12.4027	6.2153	6.2153	7.3944	7.3944	4.8939	4.8939	8.7112	8.7112	3.7917	3.7917	9.9290	9.9290	2.5078	2.5078	11.2346	11.2346		1.7780	1.7780	13.3100	12.5124	12.5124
H28	5.2772	6.6678	4.2505	7.7960	2.8259	9.1628	2.1825	10.3342	1.1028	11.6785	5.1618	5.4567	6.7893	7.0162	4.7799	4.4403	7.9172	7.7170	2.6001	3.1451	9.2539	9.4216	3.0900	2.5335	10.4236	10.2724	1.7780		1.7762	12.5124	11.7953	11.9283
H29	5.2772	6.6678	4.2505	7.7960	2.8259	9.1628	2.1825	10.3342	1.1028	11.6785	5.4567	5.1618	7.0162	6.7893	4.4403	4.7799	7.7170	7.9172	3.1451	2.6001	9.4216	9.2539	2.5335	3.0900	10.2724	10.4236	1.7780	1.7762		12.5124	11.9283	11.7953
H30	7.2933	6.0459	8.5925	4.7382	9.8516	3.5106	11.1453	2.1858	12.4027	1.1013	7.3944	7.3944	6.2153	6.2153	8.7112	8.7112	4.8939	4.8939	9.9290	9.9290	3.7917	3.7917	11.2346	11.2346	2.5078	2.5078	13.3100	12.5124	12.5124		1.7780	1.7780
H31	6.6678	5.2772	7.7960	4.2505	9.1628	2.8259	10.3342	2.1825	11.6785	1.1028	6.7893	7.0162	5.1618	5.4567	7.9172	7.7170	4.7799	4.4403	9.2539	9.4216	2.6001	3.1451	10.4236	10.2724	3.0900	2.5335	12.5124	11.7953	11.9283	1.7780		1.7762
H32	6.6678	5.2772	7.7960	4.2505	9.1628	2.8259	10.3342	2.1825	11.6785	1.1028	7.0162	6.7893	5.4567	5.1618	7.7170	7.9172	4.4403	4.7799	9.4216	9.2539	3.1451	2.6001	10.2724	10.4236	2.5335	3.0900	12.5124	11.9283	11.7953	1.7780	1.7762

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.664		C1	C2	H13	109.286
C1	C2	H14	109.286		C1	C3	C5	113.850
C1	C3	H15	109.251		C1	C3	H16	109.251
C2	C1	C3	113.664		C2	C1	H11	109.286
C2	C1	H12	109.286		C2	C4	C6	113.850
C2	C4	H17	109.251		C2	C4	H18	109.251
C3	C1	H11	109.308		C3	C1	H12	109.308
C3	C5	C7	113.752		C3	C5	H19	109.314
C3	C5	H20	109.314		C4	C2	H13	109.308
C4	C2	H14	109.308		C4	C6	C8	113.752
C4	C6	H21	109.314		C4	C6	H22	109.314
C5	C3	H15	109.258		C5	C3	H16	109.258
C5	C7	C9	113.420		C5	C7	H23	109.178
C5	C7	H24	109.178		C6	C4	H17	109.258
C6	C4	H18	109.258		C6	C8	C10	113.420
C6	C8	H25	109.178		C6	C8	H26	109.178
C7	C5	H19	109.245		C7	C5	H20	109.245
C7	C9	H27	111.645		C7	C9	H28	111.297
C7	C9	H29	111.297		C8	C6	H21	109.245
C8	C6	H22	109.245		C8	C10	H30	111.645
C8	C10	H31	111.297		C8	C10	H32	111.297
C9	C7	H23	109.540		C9	C7	H24	109.540
C10	C8	H25	109.540		C10	C8	H26	109.540
H11	C1	H12	105.683		H13	C2	H14	105.683
H15	C3	H16	105.649		H17	C4	H18	105.649
H19	C5	H20	105.657		H21	C6	H22	105.657
H23	C7	H24	105.695		H25	C8	H26	105.695
H27	C9	H28	107.548		H27	C9	H29	107.548
H28	C9	H29	107.288		H30	C10	H31	107.548
H30	C10	H32	107.548		H31	C10	H32	107.288

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.059
2	C	-0.059
3	C	-0.060
4	C	-0.060
5	C	-0.064
6	C	-0.064
7	C	-0.097
8	C	-0.097
9	C	-0.069
10	C	-0.069
11	H	0.029
12	H	0.029
13	H	0.029
14	H	0.029
15	H	0.028
16	H	0.028
17	H	0.028
18	H	0.028
19	H	0.028
20	H	0.028
21	H	0.028
22	H	0.028
23	H	0.032
24	H	0.032
25	H	0.032
26	H	0.032
27	H	0.037
28	H	0.040
29	H	0.040
30	H	0.037
31	H	0.040
32	H	0.040

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 -68.409 0.112 0.000 y 0.112 -69.765 0.000 z 0.000 0.000 -66.859

Traceless   x y z x -0.097 0.112 0.000 y 0.112 -2.131 0.000 z 0.000 0.000 2.228

Polar 3z2-r2 4.455 x2-y2 1.356 xy 0.112 xz 0.000 yz 0.000

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

	x	y	z
x	17.159	-3.010	0.000
y	-3.010	20.326	0.000
z	0.000	0.000	14.572

<r²> (average value of r²) Ų

<r2>	1261.413
(<r2>)1/2	35.516