All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-391.629190
Energy at 298.15K	-391.652816
HF Energy	-391.629190
Nuclear repulsion energy	513.260024

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 PBEPBE/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	3050	3023	0.00
2	Ag	2975	2948	0.00
3	Ag	2971	2944	0.00
4	Ag	2960	2933	0.00
5	Ag	2953	2926	0.00
6	Ag	2952	2925	0.00
7	Ag	1525	1512	0.00
8	Ag	1513	1499	0.00
9	Ag	1500	1486	0.00
10	Ag	1496	1482	0.00
11	Ag	1491	1477	0.00
12	Ag	1410	1397	0.00
13	Ag	1360	1347	0.00
14	Ag	1348	1335	0.00
15	Ag	1335	1323	0.00
16	Ag	1275	1263	0.00
17	Ag	1132	1122	0.00
18	Ag	1051	1042	0.00
19	Ag	1046	1036	0.00
20	Ag	1012	1003	0.00
21	Ag	989	980	0.00
22	Ag	878	870	0.00
23	Ag	496	491	0.00
24	Ag	354	350	0.00
25	Ag	218	216	0.00
26	Ag	133	132	0.00
27	Au	3049	3022	129.06
28	Au	3030	3002	108.81
29	Au	3012	2985	3.16
30	Au	2992	2965	0.01
31	Au	2978	2951	0.02
32	Au	1521	1507	18.62
33	Au	1338	1326	0.02
34	Au	1330	1318	0.71
35	Au	1295	1283	0.01
36	Au	1220	1209	0.33
37	Au	1069	1059	0.47
38	Au	934	925	1.54
39	Au	804	797	1.87
40	Au	738	731	2.71
41	Au	729	722	14.78
42	Au	250	248	0.00
43	Au	159	158	0.00
44	Au	127	126	0.00
45	Au	60	59	0.00
46	Au	30	30	0.00
47	Bg	3049	3022	0.00
48	Bg	3021	2994	0.00
49	Bg	3002	2975	0.00
50	Bg	2984	2957	0.00
51	Bg	2976	2949	0.00
52	Bg	1521	1507	0.00
53	Bg	1339	1327	0.00
54	Bg	1325	1313	0.00
55	Bg	1320	1308	0.00
56	Bg	1259	1248	0.00
57	Bg	1190	1179	0.00
58	Bg	1005	996	0.00
59	Bg	864	857	0.00
60	Bg	761	754	0.00
61	Bg	730	723	0.00
62	Bg	249	247	0.00
63	Bg	164	162	0.00
64	Bg	113	112	0.00
65	Bg	76	75	0.00
66	Bu	3050	3023	68.39
67	Bu	2975	2948	114.46
68	Bu	2972	2945	122.02
69	Bu	2966	2939	5.94
70	Bu	2955	2928	1.91
71	Bu	2951	2924	0.11
72	Bu	1526	1512	17.55
73	Bu	1519	1505	5.85
74	Bu	1506	1492	1.13
75	Bu	1495	1482	0.15
76	Bu	1491	1477	0.02
77	Bu	1410	1397	10.89
78	Bu	1358	1345	0.07
79	Bu	1352	1339	3.02
80	Bu	1308	1296	0.30
81	Bu	1237	1226	2.41
82	Bu	1102	1092	22.80
83	Bu	1050	1040	0.19
84	Bu	1023	1014	0.23
85	Bu	959	950	0.16
86	Bu	892	884	6.07
87	Bu	467	463	0.12
88	Bu	394	390	0.17
89	Bu	237	235	0.07
90	Bu	59	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 65643.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 65045.8 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 PBEPBE/3-21G

A	B	C
0.27560	0.00834	0.00822

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.773	0.000
C2	-0.001	-0.773	0.000
C3	-1.426	1.370	0.000
C4	1.426	-1.370	0.000
C5	-1.426	2.917	0.000
C6	1.426	-2.917	0.000
C7	-2.852	3.514	0.000
C8	2.852	-3.514	0.000
C9	-2.836	5.060	0.000
C10	2.836	-5.060	0.000
H11	0.550	1.137	0.892
H12	0.550	1.137	-0.892
H13	-0.550	-1.137	0.892
H14	-0.550	-1.137	-0.892
H15	-1.974	1.006	-0.892
H16	-1.974	1.006	0.892
H17	1.974	-1.006	-0.892
H18	1.974	-1.006	0.892
H19	-0.878	3.282	0.892
H20	-0.878	3.282	-0.892
H21	0.878	-3.282	0.892
H22	0.878	-3.282	-0.892
H23	-3.398	3.146	-0.891
H24	-3.398	3.146	0.891
H25	3.398	-3.146	-0.891
H26	3.398	-3.146	0.891
H27	-3.860	5.473	0.000
H28	-2.309	5.439	0.894
H29	-2.309	5.439	-0.894
H30	3.860	-5.473	0.000
H31	2.309	-5.439	0.894
H32	2.309	-5.439	-0.894

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		1.5466	1.5466	2.5737	2.5748	3.9554	3.9565	5.1489	5.1399	6.4851	1.1087	1.1087	2.1793	2.1793	2.1795	2.1795	2.8021	2.8021	2.8040	2.8040	4.2440	4.2440	4.2401	4.2401	5.2626	5.2626	6.0819	5.2826	5.2826	7.3417	6.6873	6.6873
C2	1.5466		2.5737	1.5466	3.9554	2.5748	5.1489	3.9565	6.4851	5.1399	2.1793	2.1793	1.1087	1.1087	2.8021	2.8021	2.1795	2.1795	4.2440	4.2440	2.8040	2.8040	5.2626	5.2626	4.2401	4.2401	7.3417	6.6873	6.6873	6.0819	5.2826	5.2826
C3	1.5466	2.5737		3.9548	1.5464	5.1486	2.5751	6.4929	3.9495	7.7136	2.1798	2.1798	2.8020	2.8020	1.1087	1.1087	4.2422	4.2422	2.1798	2.1798	5.2675	5.2675	2.7996	2.7996	6.6678	6.6678	4.7702	4.2587	4.2587	8.6464	7.8175	7.8175
C4	2.5737	1.5466	3.9548		5.1486	1.5464	6.4929	2.5751	7.7136	3.9495	2.8020	2.8020	2.1798	2.1798	4.2422	4.2422	1.1087	1.1087	5.2675	5.2675	2.1798	2.1798	6.6678	6.6678	2.7996	2.7996	8.6464	7.8175	7.8175	4.7702	4.2587	4.2587
C5	2.5748	3.9554	1.5464	5.1486		6.4930	1.5468	7.7237	2.5651	9.0431	2.8042	2.8042	4.2424	4.2424	2.1792	2.1792	5.2665	5.2665	1.1088	1.1088	6.6729	6.6729	2.1764	2.1764	7.7987	7.7987	3.5295	2.8183	2.8183	9.9155	9.1960	9.1960
C6	3.9554	2.5748	5.1486	1.5464	6.4930		7.7237	1.5468	9.0431	2.5651	4.2424	4.2424	2.8042	2.8042	5.2665	5.2665	2.1792	2.1792	6.6729	6.6729	1.1088	1.1088	7.7987	7.7987	2.1764	2.1764	9.9155	9.1960	9.1960	3.5295	2.8183	2.8183
C7	3.9565	5.1489	2.5751	6.4929	1.5468	7.7237		9.0520	1.5457	10.2888	4.2448	4.2448	5.2663	5.2663	2.8036	2.8036	6.6719	6.6719	2.1792	2.1792	7.8037	7.8037	1.1077	1.1077	9.1771	9.1771	2.2025	2.1915	2.1915	11.2166	10.3729	10.3729
C8	5.1489	3.9565	6.4929	2.5751	7.7237	1.5468	9.0520		10.2888	1.5457	5.2663	5.2663	4.2448	4.2448	6.6719	6.6719	2.8036	2.8036	7.8037	7.8037	2.1792	2.1792	9.1771	9.1771	1.1077	1.1077	11.2166	10.3729	10.3729	2.2025	2.1915	2.1915
C9	5.1399	6.4851	3.9495	7.7136	2.5651	9.0431	1.5457	10.2888		11.5999	5.2572	5.2572	6.6650	6.6650	4.2395	4.2395	7.7917	7.7917	2.7906	2.7906	9.1743	9.1743	2.1844	2.1844	10.3433	10.3433	1.1044	1.1053	1.1053	12.4801	11.7255	11.7255
C10	6.4851	5.1399	7.7136	3.9495	9.0431	2.5651	10.2888	1.5457	11.5999		6.6650	6.6650	5.2572	5.2572	7.7917	7.7917	4.2395	4.2395	9.1743	9.1743	2.7906	2.7906	10.3433	10.3433	2.1844	2.1844	12.4801	11.7255	11.7255	1.1044	1.1053	1.1053
H11	1.1087	2.1793	2.1798	2.8020	2.8042	4.2424	4.2448	5.2663	5.2572	6.6650		1.7842	2.5262	3.0928	3.0932	2.5268	3.1311	2.5730	2.5764	3.1338	4.4317	4.7773	4.7748	4.4293	5.4444	5.1441	6.2476	5.1648	5.4651	7.4461	6.8077	7.0382
H12	1.1087	2.1793	2.1798	2.8020	2.8042	4.2424	4.2448	5.2663	5.2572	6.6650	1.7842		3.0928	2.5262	2.5268	3.0932	2.5730	3.1311	3.1338	2.5764	4.7773	4.4317	4.4293	4.7748	5.1441	5.4444	6.2476	5.4651	5.1648	7.4461	7.0382	6.8077
H13	2.1793	1.1087	2.8020	2.1798	4.2424	2.8042	5.2663	4.2448	6.6650	5.2572	2.5262	3.0928		1.7842	3.1311	2.5730	3.0932	2.5268	4.4317	4.7773	2.5764	3.1338	5.4444	5.1441	4.7748	4.4293	7.4461	6.8077	7.0382	6.2476	5.1648	5.4651
H14	2.1793	1.1087	2.8020	2.1798	4.2424	2.8042	5.2663	4.2448	6.6650	5.2572	3.0928	2.5262	1.7842		2.5730	3.1311	2.5268	3.0932	4.7773	4.4317	3.1338	2.5764	5.1441	5.4444	4.4293	4.7748	7.4461	7.0382	6.8077	6.2476	5.4651	5.1648
H15	2.1795	2.8021	1.1087	4.2422	2.1792	5.2665	2.8036	6.6719	4.2395	7.7917	3.0932	2.5268	3.1311	2.5730		1.7841	4.4304	4.7761	3.0931	2.5268	5.4496	5.1494	2.5711	3.1289	6.7892	7.0194	4.9303	4.7918	4.4463	8.7632	7.9414	7.7378
H16	2.1795	2.8021	1.1087	4.2422	2.1792	5.2665	2.8036	6.6719	4.2395	7.7917	2.5268	3.0932	2.5730	3.1311	1.7841		4.7761	4.4304	2.5268	3.0931	5.1494	5.4496	3.1289	2.5711	7.0194	6.7892	4.9303	4.4463	4.7918	8.7632	7.7378	7.9414
H17	2.8021	2.1795	4.2422	1.1087	5.2665	2.1792	6.6719	2.8036	7.7917	4.2395	3.1311	2.5730	3.0932	2.5268	4.4304	4.7761		1.7841	5.4496	5.1494	3.0931	2.5268	6.7892	7.0194	2.5711	3.1289	8.7632	7.9414	7.7378	4.9303	4.7918	4.4463
H18	2.8021	2.1795	4.2422	1.1087	5.2665	2.1792	6.6719	2.8036	7.7917	4.2395	2.5730	3.1311	2.5268	3.0932	4.7761	4.4304	1.7841		5.1494	5.4496	2.5268	3.0931	7.0194	6.7892	3.1289	2.5711	8.7632	7.7378	7.9414	4.9303	4.4463	4.7918
H19	2.8040	4.2440	2.1798	5.2675	1.1088	6.6729	2.1792	7.8037	2.7906	9.1743	2.5764	3.1338	4.4317	4.7773	3.0931	2.5268	5.4496	5.1494		1.7839	6.7951	7.0253	3.0902	2.5240	7.9236	7.7204	3.8060	2.5885	3.1450	9.9943	9.2853	9.4555
H20	2.8040	4.2440	2.1798	5.2675	1.1088	6.6729	2.1792	7.8037	2.7906	9.1743	3.1338	2.5764	4.7773	4.4317	2.5268	3.0931	5.1494	5.4496	1.7839		7.0253	6.7951	2.5240	3.0902	7.7204	7.9236	3.8060	3.1450	2.5885	9.9943	9.4555	9.2853
H21	4.2440	2.8040	5.2675	2.1798	6.6729	1.1088	7.8037	2.1792	9.1743	2.7906	4.4317	4.7773	2.5764	3.1338	5.4496	5.1494	3.0931	2.5268	6.7951	7.0253		1.7839	7.9236	7.7204	3.0902	2.5240	9.9943	9.2853	9.4555	3.8060	2.5885	3.1450
H22	4.2440	2.8040	5.2675	2.1798	6.6729	1.1088	7.8037	2.1792	9.1743	2.7906	4.7773	4.4317	3.1338	2.5764	5.1494	5.4496	2.5268	3.0931	7.0253	6.7951	1.7839		7.7204	7.9236	2.5240	3.0902	9.9943	9.4555	9.2853	3.8060	3.1450	2.5885
H23	4.2401	5.2626	2.7996	6.6678	2.1764	7.7987	1.1077	9.1771	2.1844	10.3433	4.7748	4.4293	5.4444	5.1441	2.5711	3.1289	6.7892	7.0194	3.0902	2.5240	7.9236	7.7204		1.7821	9.2617	9.4316	2.5338	3.1038	2.5388	11.3027	10.4624	10.3089
H24	4.2401	5.2626	2.7996	6.6678	2.1764	7.7987	1.1077	9.1771	2.1844	10.3433	4.4293	4.7748	5.1441	5.4444	3.1289	2.5711	7.0194	6.7892	2.5240	3.0902	7.7204	7.9236	1.7821		9.4316	9.2617	2.5338	2.5388	3.1038	11.3027	10.3089	10.4624
H25	5.2626	4.2401	6.6678	2.7996	7.7987	2.1764	9.1771	1.1077	10.3433	2.1844	5.4444	5.1441	4.7748	4.4293	6.7892	7.0194	2.5711	3.1289	7.9236	7.7204	3.0902	2.5240	9.2617	9.4316		1.7821	11.3027	10.4624	10.3089	2.5338	3.1038	2.5388
H26	5.2626	4.2401	6.6678	2.7996	7.7987	2.1764	9.1771	1.1077	10.3433	2.1844	5.1441	5.4444	4.4293	4.7748	7.0194	6.7892	3.1289	2.5711	7.7204	7.9236	2.5240	3.0902	9.4316	9.2617	1.7821		11.3027	10.3089	10.4624	2.5338	2.5388	3.1038
H27	6.0819	7.3417	4.7702	8.6464	3.5295	9.9155	2.2025	11.2166	1.1044	12.4801	6.2476	6.2476	7.4461	7.4461	4.9303	4.9303	8.7632	8.7632	3.8060	3.8060	9.9943	9.9943	2.5338	2.5338	11.3027	11.3027		1.7908	1.7908	13.3936	12.5665	12.5665
H28	5.2826	6.6873	4.2587	7.8175	2.8183	9.1960	2.1915	10.3729	1.1053	11.7255	5.1648	5.4651	6.8077	7.0382	4.7918	4.4463	7.9414	7.7378	2.5885	3.1450	9.2853	9.4555	3.1038	2.5388	10.4624	10.3089	1.7908		1.7888	12.5665	11.8178	11.9524
H29	5.2826	6.6873	4.2587	7.8175	2.8183	9.1960	2.1915	10.3729	1.1053	11.7255	5.4651	5.1648	7.0382	6.8077	4.4463	4.7918	7.7378	7.9414	3.1450	2.5885	9.4555	9.2853	2.5388	3.1038	10.3089	10.4624	1.7908	1.7888		12.5665	11.9524	11.8178
H30	7.3417	6.0819	8.6464	4.7702	9.9155	3.5295	11.2166	2.2025	12.4801	1.1044	7.4461	7.4461	6.2476	6.2476	8.7632	8.7632	4.9303	4.9303	9.9943	9.9943	3.8060	3.8060	11.3027	11.3027	2.5338	2.5338	13.3936	12.5665	12.5665		1.7908	1.7908
H31	6.6873	5.2826	7.8175	4.2587	9.1960	2.8183	10.3729	2.1915	11.7255	1.1053	6.8077	7.0382	5.1648	5.4651	7.9414	7.7378	4.7918	4.4463	9.2853	9.4555	2.5885	3.1450	10.4624	10.3089	3.1038	2.5388	12.5665	11.8178	11.9524	1.7908		1.7888
H32	6.6873	5.2826	7.8175	4.2587	9.1960	2.8183	10.3729	2.1915	11.7255	1.1053	7.0382	6.8077	5.4651	5.1648	7.7378	7.9414	4.4463	4.7918	9.4555	9.2853	3.1450	2.5885	10.3089	10.4624	2.5388	3.1038	12.5665	11.9524	11.8178	1.7908	1.7888

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.620		C1	C2	H13	109.211
C1	C2	H14	109.211		C1	C3	C5	112.704
C1	C3	H15	109.217		C1	C3	H16	109.217
C2	C1	C3	112.620		C2	C1	H11	109.211
C2	C1	H12	109.211		C2	C4	C6	112.704
C2	C4	H17	109.217		C2	C4	H18	109.217
C3	C1	H11	109.246		C3	C1	H12	109.246
C3	C5	C7	112.714		C3	C5	H19	109.247
C3	C5	H20	109.247		C4	C2	H13	109.246
C4	C2	H14	109.246		C4	C6	C8	112.714
C4	C6	H21	109.247		C4	C6	H22	109.247
C5	C3	H15	109.206		C5	C3	H16	109.206
C5	C7	C9	112.084		C5	C7	H23	109.032
C5	C7	H24	109.032		C6	C4	H17	109.206
C6	C4	H18	109.206		C6	C8	C10	112.084
C6	C8	H25	109.032		C6	C8	H26	109.032
C7	C5	H19	109.182		C7	C5	H20	109.182
C7	C9	H27	111.337		C7	C9	H28	110.409
C7	C9	H29	110.409		C8	C6	H21	109.182
C8	C6	H22	109.182		C8	C10	H30	111.337
C8	C10	H31	110.409		C8	C10	H32	110.409
C9	C7	H23	109.724		C9	C7	H24	109.724
C10	C8	H25	109.724		C10	C8	H26	109.724
H11	C1	H12	107.158		H13	C2	H14	107.158
H15	C3	H16	107.138		H17	C4	H18	107.138
H19	C5	H20	107.111		H21	C6	H22	107.111
H23	C7	H24	107.114		H25	C8	H26	107.114
H27	C9	H28	108.278		H27	C9	H29	108.278
H28	C9	H29	108.029		H30	C10	H31	108.278
H30	C10	H32	108.278		H31	C10	H32	108.029

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.392
2	C	-0.392
3	C	-0.392
4	C	-0.392
5	C	-0.385
6	C	-0.385
7	C	-0.409
8	C	-0.409
9	C	-0.594
10	C	-0.594
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.196
16	H	0.196
17	H	0.196
18	H	0.196
19	H	0.195
20	H	0.195
21	H	0.195
22	H	0.195
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199
27	H	0.199
28	H	0.199
29	H	0.199
30	H	0.199
31	H	0.199
32	H	0.199

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 -68.307 0.038 0.000 y 0.038 -68.995 0.000 z 0.000 0.000 -67.050

Traceless   x y z x -0.284 0.038 0.000 y 0.038 -1.317 0.000 z 0.000 0.000 1.601

Polar 3z2-r2 3.202 x2-y2 0.688 xy 0.038 xz 0.000 yz 0.000

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

	x	y	z
x	15.668	-2.991	0.000
y	-2.991	18.597	0.000
z	0.000	0.000	13.483

<r²> (average value of r²) Ų

<r2>	1275.844
(<r2>)1/2	35.719