All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-391.629085
Energy at 298.15K	-391.652649
HF Energy	-391.629085
Nuclear repulsion energy	513.217058

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 PBEPBEultrafine/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	2961	2934	0.00
5	Ag	2953	2926	0.00
6	Ag	2952	2926	0.00
7	Ag	1525	1511	0.00
8	Ag	1512	1498	0.00
9	Ag	1500	1486	0.00
10	Ag	1495	1482	0.00
11	Ag	1490	1477	0.00
12	Ag	1411	1398	0.00
13	Ag	1359	1347	0.00
14	Ag	1345	1333	0.00
15	Ag	1336	1324	0.00
16	Ag	1273	1261	0.00
17	Ag	1132	1121	0.00
18	Ag	1043	1033	0.00
19	Ag	1041	1032	0.00
20	Ag	1012	1003	0.00
21	Ag	987	978	0.00
22	Ag	879	871	0.00
23	Ag	496	492	0.00
24	Ag	354	351	0.00
25	Ag	218	216	0.00
26	Ag	128	127	0.00
27	Au	3050	3022	129.14
28	Au	3030	3003	108.92
29	Au	3012	2985	3.01
30	Au	2992	2965	0.00
31	Au	2978	2951	0.02
32	Au	1520	1506	18.57
33	Au	1336	1324	0.10
34	Au	1328	1316	0.65
35	Au	1293	1281	0.00
36	Au	1217	1206	0.33
37	Au	1062	1053	0.49
38	Au	932	924	1.51
39	Au	803	795	1.89
40	Au	737	730	3.27
41	Au	727	721	14.16
42	Au	246	243	0.00
43	Au	156	155	0.00
44	Au	129	128	0.00
45	Au	57	56	0.00
46	Au	30	30	0.00
47	Bg	3049	3022	0.00
48	Bg	3022	2994	0.00
49	Bg	3002	2975	0.00
50	Bg	2984	2957	0.00
51	Bg	2976	2949	0.00
52	Bg	1520	1506	0.00
53	Bg	1337	1325	0.00
54	Bg	1321	1309	0.00
55	Bg	1318	1306	0.00
56	Bg	1257	1245	0.00
57	Bg	1189	1179	0.00
58	Bg	1002	993	0.00
59	Bg	863	855	0.00
60	Bg	760	753	0.00
61	Bg	729	722	0.00
62	Bg	245	242	0.00
63	Bg	166	164	0.00
64	Bg	110	109	0.00
65	Bg	77	76	0.00
66	Bu	3050	3023	68.29
67	Bu	2975	2948	112.24
68	Bu	2972	2945	124.77
69	Bu	2966	2939	5.65
70	Bu	2956	2929	1.69
71	Bu	2952	2925	0.12
72	Bu	1525	1511	17.24
73	Bu	1518	1504	6.29
74	Bu	1506	1492	1.11
75	Bu	1495	1481	0.14
76	Bu	1490	1477	0.02
77	Bu	1410	1398	10.75
78	Bu	1356	1344	0.04
79	Bu	1352	1340	3.07
80	Bu	1307	1296	0.24
81	Bu	1234	1223	2.34
82	Bu	1101	1091	23.18
83	Bu	1043	1034	0.17
84	Bu	1021	1012	0.23
85	Bu	959	950	0.17
86	Bu	892	884	6.06
87	Bu	468	464	0.12
88	Bu	394	391	0.17
89	Bu	235	233	0.07
90	Bu	47	47	0.01

Unscaled Zero Point Vibrational Energy (zpe) 65591.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 64994.9 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 PBEPBEultrafine/3-21G

A	B	C
0.27564	0.00834	0.00822

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.773	0.000
C2	-0.000	-0.773	0.000
C3	-1.427	1.370	0.000
C4	1.427	-1.370	0.000
C5	-1.427	2.916	0.000
C6	1.427	-2.916	0.000
C7	-2.853	3.514	0.000
C8	2.853	-3.514	0.000
C9	-2.837	5.060	0.000
C10	2.837	-5.060	0.000
H11	0.548	1.138	0.892
H12	0.548	1.138	-0.892
H13	-0.548	-1.138	0.892
H14	-0.548	-1.138	-0.892
H15	-1.975	1.005	-0.892
H16	-1.975	1.005	0.892
H17	1.975	-1.005	-0.892
H18	1.975	-1.005	0.892
H19	-0.879	3.282	0.892
H20	-0.879	3.282	-0.892
H21	0.879	-3.282	0.892
H22	0.879	-3.282	-0.892
H23	-3.399	3.146	-0.891
H24	-3.399	3.146	0.891
H25	3.399	-3.146	-0.891
H26	3.399	-3.146	0.891
H27	-3.861	5.472	0.000
H28	-2.310	5.440	0.894
H29	-2.310	5.440	-0.894
H30	3.861	-5.472	0.000
H31	2.310	-5.440	0.894
H32	2.310	-5.440	-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		1.5467	1.5467	2.5746	2.5747	3.9559	3.9566	5.1500	5.1402	6.4862	1.1087	1.1087	2.1795	2.1795	2.1794	2.1794	2.8029	2.8029	2.8040	2.8040	4.2443	4.2443	4.2402	4.2402	5.2640	5.2640	6.0819	5.2837	5.2837	7.3426	6.6891	6.6891
C2	1.5467		2.5746	1.5467	3.9559	2.5747	5.1500	3.9566	6.4862	5.1402	2.1795	2.1795	1.1087	1.1087	2.8029	2.8029	2.1794	2.1794	4.2443	4.2443	2.8040	2.8040	5.2640	5.2640	4.2402	4.2402	7.3426	6.6891	6.6891	6.0819	5.2837	5.2837
C3	1.5467	2.5746		3.9559	1.5465	5.1493	2.5755	6.4941	3.9501	7.7148	2.1794	2.1794	2.8032	2.8032	1.1087	1.1087	4.2432	4.2432	2.1800	2.1800	5.2681	5.2681	2.7999	2.7999	6.6692	6.6692	4.7702	4.2600	4.2600	8.6473	7.8194	7.8194
C4	2.5746	1.5467	3.9559		5.1493	1.5465	6.4941	2.5755	7.7148	3.9501	2.8032	2.8032	2.1794	2.1794	4.2432	4.2432	1.1087	1.1087	5.2681	5.2681	2.1800	2.1800	6.6692	6.6692	2.7999	2.7999	8.6473	7.8194	7.8194	4.7702	4.2600	4.2600
C5	2.5747	3.9559	1.5465	5.1493		6.4934	1.5468	7.7247	2.5656	9.0442	2.8033	2.8033	4.2435	4.2435	2.1795	2.1795	5.2671	5.2671	1.1088	1.1088	6.6734	6.6734	2.1764	2.1764	7.7999	7.7999	3.5297	2.8196	2.8196	9.9162	9.1977	9.1977
C6	3.9559	2.5747	5.1493	1.5465	6.4934		7.7247	1.5468	9.0442	2.5656	4.2435	4.2435	2.8033	2.8033	5.2671	5.2671	2.1795	2.1795	6.6734	6.6734	1.1088	1.1088	7.7999	7.7999	2.1764	2.1764	9.9162	9.1977	9.1977	3.5297	2.8196	2.8196
C7	3.9566	5.1500	2.5755	6.4941	1.5468	7.7247		9.0533	1.5457	10.2902	4.2441	4.2441	5.2681	5.2681	2.8043	2.8043	6.6729	6.6729	2.1789	2.1789	7.8048	7.8048	1.1077	1.1077	9.1786	9.1786	2.2022	2.1919	2.1919	11.2178	10.3751	10.3751
C8	5.1500	3.9566	6.4941	2.5755	7.7247	1.5468	9.0533		10.2902	1.5457	5.2681	5.2681	4.2441	4.2441	6.6729	6.6729	2.8043	2.8043	7.8048	7.8048	2.1789	2.1789	9.1786	9.1786	1.1077	1.1077	11.2178	10.3751	10.3751	2.2022	2.1919	2.1919
C9	5.1402	6.4862	3.9501	7.7148	2.5656	9.0442	1.5457	10.2902		11.6015	5.2567	5.2567	6.6669	6.6669	4.2404	4.2404	7.7927	7.7927	2.7908	2.7908	9.1755	9.1755	2.1843	2.1843	10.3450	10.3450	1.1044	1.1053	1.1053	12.4814	11.7278	11.7278
C10	6.4862	5.1402	7.7148	3.9501	9.0442	2.5656	10.2902	1.5457	11.6015		6.6669	6.6669	5.2567	5.2567	7.7927	7.7927	4.2404	4.2404	9.1755	9.1755	2.7908	2.7908	10.3450	10.3450	2.1843	2.1843	12.4814	11.7278	11.7278	1.1044	1.1053	1.1053
H11	1.1087	2.1795	2.1794	2.8032	2.8033	4.2435	4.2441	5.2681	5.2567	6.6669		1.7842	2.5265	3.0930	3.0929	2.5264	3.1322	2.5743	2.5756	3.1331	4.4326	4.7781	4.7742	4.4287	5.4464	5.1462	6.2469	5.1652	5.4654	7.4476	6.8102	7.0406
H12	1.1087	2.1795	2.1794	2.8032	2.8033	4.2435	4.2441	5.2681	5.2567	6.6669	1.7842		3.0930	2.5265	2.5264	3.0929	2.5743	3.1322	3.1331	2.5756	4.7781	4.4326	4.4287	4.7742	5.1462	5.4464	6.2469	5.4654	5.1652	7.4476	7.0406	6.8102
H13	2.1795	1.1087	2.8032	2.1794	4.2435	2.8033	5.2681	4.2441	6.6669	5.2567	2.5265	3.0930		1.7842	3.1322	2.5743	3.0929	2.5264	4.4326	4.7781	2.5756	3.1331	5.4464	5.1462	4.7742	4.4287	7.4476	6.8102	7.0406	6.2469	5.1652	5.4654
H14	2.1795	1.1087	2.8032	2.1794	4.2435	2.8033	5.2681	4.2441	6.6669	5.2567	3.0930	2.5265	1.7842		2.5743	3.1322	2.5264	3.0929	4.7781	4.4326	3.1331	2.5756	5.1462	5.4464	4.4287	4.7742	7.4476	7.0406	6.8102	6.2469	5.4654	5.1652
H15	2.1794	2.8029	1.1087	4.2432	2.1795	5.2671	2.8043	6.6729	4.2404	7.7927	3.0929	2.5264	3.1322	2.5743		1.7842	4.4313	4.7770	3.0934	2.5271	5.4502	5.1499	2.5718	3.1296	6.7903	7.0206	4.9306	4.7933	4.4479	8.7639	7.9430	7.7395
H16	2.1794	2.8029	1.1087	4.2432	2.1795	5.2671	2.8043	6.6729	4.2404	7.7927	2.5264	3.0929	2.5743	3.1322	1.7842		4.7770	4.4313	2.5271	3.0934	5.1499	5.4502	3.1296	2.5718	7.0206	6.7903	4.9306	4.4479	4.7933	8.7639	7.7395	7.9430
H17	2.8029	2.1794	4.2432	1.1087	5.2671	2.1795	6.6729	2.8043	7.7927	4.2404	3.1322	2.5743	3.0929	2.5264	4.4313	4.7770		1.7842	5.4502	5.1499	3.0934	2.5271	6.7903	7.0206	2.5718	3.1296	8.7639	7.9430	7.7395	4.9306	4.7933	4.4479
H18	2.8029	2.1794	4.2432	1.1087	5.2671	2.1795	6.6729	2.8043	7.7927	4.2404	2.5743	3.1322	2.5264	3.0929	4.7770	4.4313	1.7842		5.1499	5.4502	2.5271	3.0934	7.0206	6.7903	3.1296	2.5718	8.7639	7.7395	7.9430	4.9306	4.4479	4.7933
H19	2.8040	4.2443	2.1800	5.2681	1.1088	6.6734	2.1789	7.8048	2.7908	9.1755	2.5756	3.1331	4.4326	4.7781	3.0934	2.5271	5.4502	5.1499		1.7839	6.7955	7.0258	3.0900	2.5237	7.9249	7.7218	3.8061	2.5896	3.1460	9.9951	9.2871	9.4573
H20	2.8040	4.2443	2.1800	5.2681	1.1088	6.6734	2.1789	7.8048	2.7908	9.1755	3.1331	2.5756	4.7781	4.4326	2.5271	3.0934	5.1499	5.4502	1.7839		7.0258	6.7955	2.5237	3.0900	7.7218	7.9249	3.8061	3.1460	2.5896	9.9951	9.4573	9.2871
H21	4.2443	2.8040	5.2681	2.1800	6.6734	1.1088	7.8048	2.1789	9.1755	2.7908	4.4326	4.7781	2.5756	3.1331	5.4502	5.1499	3.0934	2.5271	6.7955	7.0258		1.7839	7.9249	7.7218	3.0900	2.5237	9.9951	9.2871	9.4573	3.8061	2.5896	3.1460
H22	4.2443	2.8040	5.2681	2.1800	6.6734	1.1088	7.8048	2.1789	9.1755	2.7908	4.7781	4.4326	3.1331	2.5756	5.1499	5.4502	2.5271	3.0934	7.0258	6.7955	1.7839		7.7218	7.9249	2.5237	3.0900	9.9951	9.4573	9.2871	3.8061	3.1460	2.5896
H23	4.2402	5.2640	2.7999	6.6692	2.1764	7.7999	1.1077	9.1786	2.1843	10.3450	4.7742	4.4287	5.4464	5.1462	2.5718	3.1296	6.7903	7.0206	3.0900	2.5237	7.9249	7.7218		1.7822	9.2633	9.4332	2.5332	3.1040	2.5390	11.3041	10.4648	10.3114
H24	4.2402	5.2640	2.7999	6.6692	2.1764	7.7999	1.1077	9.1786	2.1843	10.3450	4.4287	4.7742	5.1462	5.4464	3.1296	2.5718	7.0206	6.7903	2.5237	3.0900	7.7218	7.9249	1.7822		9.4332	9.2633	2.5332	2.5390	3.1040	11.3041	10.3114	10.4648
H25	5.2640	4.2402	6.6692	2.7999	7.7999	2.1764	9.1786	1.1077	10.3450	2.1843	5.4464	5.1462	4.7742	4.4287	6.7903	7.0206	2.5718	3.1296	7.9249	7.7218	3.0900	2.5237	9.2633	9.4332		1.7822	11.3041	10.4648	10.3114	2.5332	3.1040	2.5390
H26	5.2640	4.2402	6.6692	2.7999	7.7999	2.1764	9.1786	1.1077	10.3450	2.1843	5.1462	5.4464	4.4287	4.7742	7.0206	6.7903	3.1296	2.5718	7.7218	7.9249	2.5237	3.0900	9.4332	9.2633	1.7822		11.3041	10.3114	10.4648	2.5332	2.5390	3.1040
H27	6.0819	7.3426	4.7702	8.6473	3.5297	9.9162	2.2022	11.2178	1.1044	12.4814	6.2469	6.2469	7.4476	7.4476	4.9306	4.9306	8.7639	8.7639	3.8061	3.8061	9.9951	9.9951	2.5332	2.5332	11.3041	11.3041		1.7906	1.7906	13.3946	12.5685	12.5685
H28	5.2837	6.6891	4.2600	7.8194	2.8196	9.1977	2.1919	10.3751	1.1053	11.7278	5.1652	5.4654	6.8102	7.0406	4.7933	4.4479	7.9430	7.7395	2.5896	3.1460	9.2871	9.4573	3.1040	2.5390	10.4648	10.3114	1.7906		1.7889	12.5685	11.8208	11.9554
H29	5.2837	6.6891	4.2600	7.8194	2.8196	9.1977	2.1919	10.3751	1.1053	11.7278	5.4654	5.1652	7.0406	6.8102	4.4479	4.7933	7.7395	7.9430	3.1460	2.5896	9.4573	9.2871	2.5390	3.1040	10.3114	10.4648	1.7906	1.7889		12.5685	11.9554	11.8208
H30	7.3426	6.0819	8.6473	4.7702	9.9162	3.5297	11.2178	2.2022	12.4814	1.1044	7.4476	7.4476	6.2469	6.2469	8.7639	8.7639	4.9306	4.9306	9.9951	9.9951	3.8061	3.8061	11.3041	11.3041	2.5332	2.5332	13.3946	12.5685	12.5685		1.7906	1.7906
H31	6.6891	5.2837	7.8194	4.2600	9.1977	2.8196	10.3751	2.1919	11.7278	1.1053	6.8102	7.0406	5.1652	5.4654	7.9430	7.7395	4.7933	4.4479	9.2871	9.4573	2.5896	3.1460	10.4648	10.3114	3.1040	2.5390	12.5685	11.8208	11.9554	1.7906		1.7889
H32	6.6891	5.2837	7.8194	4.2600	9.1977	2.8196	10.3751	2.1919	11.7278	1.1053	7.0406	6.8102	5.4654	5.1652	7.7395	7.9430	4.4479	4.7933	9.4573	9.2871	3.1460	2.5896	10.3114	10.4648	2.5390	3.1040	12.5685	11.9554	11.8208	1.7906	1.7889

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.670		C1	C2	H13	109.218
C1	C2	H14	109.218		C1	C3	C5	112.687
C1	C3	H15	109.206		C1	C3	H16	109.206
C2	C1	C3	112.670		C2	C1	H11	109.218
C2	C1	H12	109.218		C2	C4	C6	112.687
C2	C4	H17	109.206		C2	C4	H18	109.206
C3	C1	H11	109.215		C3	C1	H12	109.215
C3	C5	C7	112.730		C3	C5	H19	109.258
C3	C5	H20	109.258		C4	C2	H13	109.215
C4	C2	H14	109.215		C4	C6	C8	112.730
C4	C6	H21	109.258		C4	C6	H22	109.258
C5	C3	H15	109.221		C5	C3	H16	109.221
C5	C7	C9	112.116		C5	C7	H23	109.026
C5	C7	H24	109.026		C6	C4	H17	109.221
C6	C4	H18	109.221		C6	C8	C10	112.116
C6	C8	H25	109.026		C6	C8	H26	109.026
C7	C5	H19	109.162		C7	C5	H20	109.162
C7	C9	H27	111.306		C7	C9	H28	110.438
C7	C9	H29	110.438		C8	C6	H21	109.162
C8	C6	H22	109.162		C8	C10	H30	111.306
C8	C10	H31	110.438		C8	C10	H32	110.438
C9	C7	H23	109.712		C9	C7	H24	109.712
C10	C8	H25	109.712		C10	C8	H26	109.712
H11	C1	H12	107.152		H13	C2	H14	107.152
H15	C3	H16	107.147		H17	C4	H18	107.147
H19	C5	H20	107.114		H21	C6	H22	107.114
H23	C7	H24	107.117		H25	C8	H26	107.117
H27	C9	H28	108.258		H27	C9	H29	108.258
H28	C9	H29	108.039		H30	C10	H31	108.258
H30	C10	H32	108.258		H31	C10	H32	108.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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 -68.309 0.032 0.000 y 0.032 -68.980 0.000 z 0.000 0.000 -67.050

Traceless   x y z x -0.294 0.032 0.000 y 0.032 -1.301 0.000 z 0.000 0.000 1.595

Polar 3z2-r2 3.190 x2-y2 0.672 xy 0.032 xz 0.000 yz 0.000

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

	x	y	z
x	15.667	-2.991	0.000
y	-2.991	18.595	0.000
z	0.000	0.000	13.482

<r²> (average value of r²) Ų

<r2>	1276.202
(<r2>)1/2	35.724