All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-393.887850
Energy at 298.15K	-393.911259
HF Energy	-393.887850
Nuclear repulsion energy	516.377252

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/cc-pVTZ

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	3031	3010	0.00
2	Ag	2959	2939	0.00
3	Ag	2948	2927	0.00
4	Ag	2937	2917	0.00
5	Ag	2930	2909	0.00
6	Ag	2929	2909	0.00
7	Ag	1460	1450	0.00
8	Ag	1449	1439	0.00
9	Ag	1437	1427	0.00
10	Ag	1432	1423	0.00
11	Ag	1429	1419	0.00
12	Ag	1358	1349	0.00
13	Ag	1347	1337	0.00
14	Ag	1343	1334	0.00
15	Ag	1302	1293	0.00
16	Ag	1233	1225	0.00
17	Ag	1123	1115	0.00
18	Ag	1059	1051	0.00
19	Ag	1051	1044	0.00
20	Ag	1009	1002	0.00
21	Ag	999	992	0.00
22	Ag	872	866	0.00
23	Ag	486	483	0.00
24	Ag	345	343	0.00
25	Ag	217	216	0.00
26	Ag	130	129	0.00
27	Au	3024	3003	111.33
28	Au	2993	2973	182.89
29	Au	2980	2960	4.43
30	Au	2962	2941	0.16
31	Au	2948	2928	0.08
32	Au	1448	1438	14.47
33	Au	1294	1285	0.00
34	Au	1287	1278	0.84
35	Au	1250	1242	0.11
36	Au	1184	1176	0.02
37	Au	1021	1013	0.11
38	Au	897	891	0.57
39	Au	776	771	0.87
40	Au	717	712	1.42
41	Au	710	705	8.99
42	Au	240	239	0.00
43	Au	153	152	0.00
44	Au	124	123	0.00
45	Au	57	57	0.01
46	Au	29	29	0.01
47	Bg	3024	3003	0.00
48	Bg	2987	2967	0.00
49	Bg	2971	2951	0.00
50	Bg	2954	2933	0.00
51	Bg	2946	2926	0.00
52	Bg	1448	1438	0.00
53	Bg	1294	1285	0.00
54	Bg	1285	1276	0.00
55	Bg	1275	1267	0.00
56	Bg	1218	1210	0.00
57	Bg	1162	1154	0.00
58	Bg	963	957	0.00
59	Bg	833	827	0.00
60	Bg	737	732	0.00
61	Bg	710	705	0.00
62	Bg	240	238	0.00
63	Bg	159	158	0.00
64	Bg	109	108	0.00
65	Bg	74	73	0.00
66	Bu	3031	3010	76.87
67	Bu	2959	2939	96.92
68	Bu	2949	2929	210.04
69	Bu	2943	2923	12.22
70	Bu	2932	2911	3.71
71	Bu	2928	2908	0.46
72	Bu	1463	1453	14.67
73	Bu	1455	1445	1.99
74	Bu	1443	1433	1.06
75	Bu	1433	1423	0.34
76	Bu	1429	1419	0.00
77	Bu	1359	1349	3.55
78	Bu	1348	1338	2.27
79	Bu	1330	1320	1.49
80	Bu	1268	1259	1.14
81	Bu	1196	1188	1.03
82	Bu	1082	1075	5.90
83	Bu	1057	1049	0.22
84	Bu	1033	1025	0.52
85	Bu	970	964	0.00
86	Bu	880	874	4.23
87	Bu	457	454	0.05
88	Bu	389	386	0.13
89	Bu	231	229	0.01
90	Bu	56	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64457.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 64012.2 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/cc-pVTZ

A	B	C
0.28317	0.00841	0.00829

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.765	0.000
C2	0.002	-0.765	0.000
C3	-1.408	1.373	0.000
C4	1.408	-1.373	0.000
C5	-1.419	2.903	0.000
C6	1.419	-2.903	0.000
C7	-2.826	3.507	0.000
C8	2.826	-3.507	0.000
C9	-2.826	5.037	0.000
C10	2.826	-5.037	0.000
H11	0.553	1.132	0.881
H12	0.553	1.132	-0.881
H13	-0.553	-1.132	0.881
H14	-0.553	-1.132	-0.881
H15	-1.963	1.005	-0.881
H16	-1.963	1.005	0.881
H17	1.963	-1.005	-0.881
H18	1.963	-1.005	0.881
H19	-0.865	3.272	0.881
H20	-0.865	3.272	-0.881
H21	0.865	-3.272	0.881
H22	0.865	-3.272	-0.881
H23	-3.378	3.138	-0.880
H24	-3.378	3.138	0.880
H25	3.378	-3.138	-0.880
H26	3.378	-3.138	0.880
H27	-3.847	5.443	0.000
H28	-2.309	5.433	0.887
H29	-2.309	5.433	-0.887
H30	3.847	-5.443	0.000
H31	2.309	-5.433	0.887
H32	2.309	-5.433	-0.887

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		1.5309	1.5306	2.5611	2.5643	3.9342	3.9354	5.1238	5.1198	6.4545	1.1040	1.1040	2.1630	2.1630	2.1622	2.1622	2.7876	2.7876	2.7936	2.7936	4.2228	4.2228	4.2184	4.2184	5.2378	5.2378	6.0544	5.2813	5.2813	7.3047	6.6746	6.6746
C2	1.5309		2.5611	1.5306	3.9342	2.5643	5.1238	3.9354	6.4545	5.1198	2.1630	2.1630	1.1040	1.1040	2.7876	2.7876	2.1622	2.1622	4.2228	4.2228	2.7936	2.7936	5.2378	5.2378	4.2184	4.2184	7.3047	6.6746	6.6746	6.0544	5.2813	5.2813
C3	1.5306	2.5611		3.9319	1.5305	5.1254	2.5628	6.4600	3.9288	7.6808	2.1629	2.1629	2.7888	2.7888	1.1041	1.1041	4.2172	4.2172	2.1632	2.1632	5.2455	5.2455	2.7879	2.7879	6.6344	6.6344	4.7452	4.2529	4.2529	8.6056	7.8047	7.8047
C4	2.5611	1.5306	3.9319		5.1254	1.5305	6.4600	2.5628	7.6808	3.9288	2.7888	2.7888	2.1629	2.1629	4.2172	4.2172	1.1041	1.1041	5.2455	5.2455	2.1632	2.1632	6.6344	6.6344	2.7879	2.7879	8.6056	7.8047	7.8047	4.7452	4.2529	4.2529
C5	2.5643	3.9342	1.5305	5.1254		6.4625	1.5308	7.6881	2.5554	9.0029	2.7934	2.7934	4.2195	4.2195	2.1620	2.1620	5.2423	5.2423	1.1042	1.1042	6.6428	6.6428	2.1602	2.1602	7.7636	7.7636	3.5134	2.8248	2.8248	9.8681	9.1746	9.1746
C6	3.9342	2.5643	5.1254	1.5305	6.4625		7.6881	1.5308	9.0029	2.5554	4.2195	4.2195	2.7934	2.7934	5.2423	5.2423	2.1620	2.1620	6.6428	6.6428	1.1042	1.1042	7.7636	7.7636	2.1602	2.1602	9.8681	9.1746	9.1746	3.5134	2.8248	2.8248
C7	3.9354	5.1238	2.5628	6.4600	1.5308	7.6881		9.0076	1.5293	10.2436	4.2231	4.2231	5.2402	5.2402	2.7897	2.7897	6.6378	6.6378	2.1621	2.1621	7.7691	7.7691	1.1029	1.1029	9.1329	9.1329	2.1884	2.1823	2.1823	11.1634	10.3478	10.3478
C8	5.1238	3.9354	6.4600	2.5628	7.6881	1.5308	9.0076		10.2436	1.5293	5.2402	5.2402	4.2231	4.2231	6.6378	6.6378	2.7897	2.7897	7.7691	7.7691	2.1621	2.1621	9.1329	9.1329	1.1029	1.1029	11.1634	10.3478	10.3478	2.1884	2.1823	2.1823
C9	5.1198	6.4545	3.9288	7.6808	2.5554	9.0029	1.5293	10.2436		11.5499	5.2382	5.2382	6.6323	6.6323	4.2161	4.2161	7.7588	7.7588	2.7806	2.7806	9.1342	9.1342	2.1647	2.1647	10.2992	10.2992	1.0991	1.1003	1.1003	12.4232	11.6945	11.6945
C10	6.4545	5.1198	7.6808	3.9288	9.0029	2.5554	10.2436	1.5293	11.5499		6.6323	6.6323	5.2382	5.2382	7.7588	7.7588	4.2161	4.2161	9.1342	9.1342	2.7806	2.7806	10.2992	10.2992	2.1647	2.1647	12.4232	11.6945	11.6945	1.0991	1.1003	1.1003
H11	1.1040	2.1630	2.1629	2.7888	2.7934	4.2195	4.2231	5.2402	5.2382	6.6323		1.7619	2.5192	3.0742	3.0738	2.5188	3.1072	2.5595	2.5678	3.1141	4.4150	4.7536	4.7516	4.4132	5.4136	5.1192	6.2226	5.1665	5.4605	7.4059	6.7955	7.0217
H12	1.1040	2.1630	2.1629	2.7888	2.7934	4.2195	4.2231	5.2402	5.2382	6.6323	1.7619		3.0742	2.5192	2.5188	3.0738	2.5595	3.1072	3.1141	2.5678	4.7536	4.4150	4.4132	4.7516	5.1192	5.4136	6.2226	5.4605	5.1665	7.4059	7.0217	6.7955
H13	2.1630	1.1040	2.7888	2.1629	4.2195	2.7934	5.2402	4.2231	6.6323	5.2382	2.5192	3.0742		1.7619	3.1072	2.5595	3.0738	2.5188	4.4150	4.7536	2.5678	3.1141	5.4136	5.1192	4.7516	4.4132	7.4059	6.7955	7.0217	6.2226	5.1665	5.4605
H14	2.1630	1.1040	2.7888	2.1629	4.2195	2.7934	5.2402	4.2231	6.6323	5.2382	3.0742	2.5192	1.7619		2.5595	3.1072	2.5188	3.0738	4.7536	4.4150	3.1141	2.5678	5.1192	5.4136	4.4132	4.7516	7.4059	7.0217	6.7955	6.2226	5.4605	5.1665
H15	2.1622	2.7876	1.1041	4.2172	2.1620	5.2423	2.7897	6.6378	4.2161	7.7588	3.0738	2.5188	3.1072	2.5595		1.7616	4.4096	4.7485	3.0740	2.5191	5.4215	5.1273	2.5597	3.1069	6.7586	6.9843	4.9012	4.7806	4.4418	8.7232	7.9256	7.7260
H16	2.1622	2.7876	1.1041	4.2172	2.1620	5.2423	2.7897	6.6378	4.2161	7.7588	2.5188	3.0738	2.5595	3.1072	1.7616		4.7485	4.4096	2.5191	3.0740	5.1273	5.4215	3.1069	2.5597	6.9843	6.7586	4.9012	4.4418	4.7806	8.7232	7.7260	7.9256
H17	2.7876	2.1622	4.2172	1.1041	5.2423	2.1620	6.6378	2.7897	7.7588	4.2161	3.1072	2.5595	3.0738	2.5188	4.4096	4.7485		1.7616	5.4215	5.1273	3.0740	2.5191	6.7586	6.9843	2.5597	3.1069	8.7232	7.9256	7.7260	4.9012	4.7806	4.4418
H18	2.7876	2.1622	4.2172	1.1041	5.2423	2.1620	6.6378	2.7897	7.7588	4.2161	2.5595	3.1072	2.5188	3.0738	4.7485	4.4096	1.7616		5.1273	5.4215	2.5191	3.0740	6.9843	6.7586	3.1069	2.5597	8.7232	7.7260	7.9256	4.9012	4.4418	4.7806
H19	2.7936	4.2228	2.1632	5.2455	1.1042	6.6428	2.1621	7.7691	2.7806	9.1342	2.5678	3.1141	4.4150	4.7536	3.0740	2.5191	5.4215	5.1273		1.7617	6.7695	6.9949	3.0714	2.5164	7.8861	7.6869	3.7917	2.5987	3.1429	9.9463	9.2659	9.4330
H20	2.7936	4.2228	2.1632	5.2455	1.1042	6.6428	2.1621	7.7691	2.7806	9.1342	3.1141	2.5678	4.7536	4.4150	2.5191	3.0740	5.1273	5.4215	1.7617		6.9949	6.7695	2.5164	3.0714	7.6869	7.8861	3.7917	3.1429	2.5987	9.9463	9.4330	9.2659
H21	4.2228	2.7936	5.2455	2.1632	6.6428	1.1042	7.7691	2.1621	9.1342	2.7806	4.4150	4.7536	2.5678	3.1141	5.4215	5.1273	3.0740	2.5191	6.7695	6.9949		1.7617	7.8861	7.6869	3.0714	2.5164	9.9463	9.2659	9.4330	3.7917	2.5987	3.1429
H22	4.2228	2.7936	5.2455	2.1632	6.6428	1.1042	7.7691	2.1621	9.1342	2.7806	4.7536	4.4150	3.1141	2.5678	5.1273	5.4215	2.5191	3.0740	6.9949	6.7695	1.7617		7.6869	7.8861	2.5164	3.0714	9.9463	9.4330	9.2659	3.7917	3.1429	2.5987
H23	4.2184	5.2378	2.7879	6.6344	2.1602	7.7636	1.1029	9.1329	2.1647	10.2992	4.7516	4.4132	5.4136	5.1192	2.5597	3.1069	6.7586	6.9843	3.0714	2.5164	7.8861	7.6869		1.7604	9.2205	9.3870	2.5117	3.0878	2.5323	11.2513	10.4363	10.2856
H24	4.2184	5.2378	2.7879	6.6344	2.1602	7.7636	1.1029	9.1329	2.1647	10.2992	4.4132	4.7516	5.1192	5.4136	3.1069	2.5597	6.9843	6.7586	2.5164	3.0714	7.6869	7.8861	1.7604		9.3870	9.2205	2.5117	2.5323	3.0878	11.2513	10.2856	10.4363
H25	5.2378	4.2184	6.6344	2.7879	7.7636	2.1602	9.1329	1.1029	10.2992	2.1647	5.4136	5.1192	4.7516	4.4132	6.7586	6.9843	2.5597	3.1069	7.8861	7.6869	3.0714	2.5164	9.2205	9.3870		1.7604	11.2513	10.4363	10.2856	2.5117	3.0878	2.5323
H26	5.2378	4.2184	6.6344	2.7879	7.7636	2.1602	9.1329	1.1029	10.2992	2.1647	5.1192	5.4136	4.4132	4.7516	6.9843	6.7586	3.1069	2.5597	7.6869	7.8861	2.5164	3.0714	9.3870	9.2205	1.7604		11.2513	10.2856	10.4363	2.5117	2.5323	3.0878
H27	6.0544	7.3047	4.7452	8.6056	3.5134	9.8681	2.1884	11.1634	1.0991	12.4232	6.2226	6.2226	7.4059	7.4059	4.9012	4.9012	8.7232	8.7232	3.7917	3.7917	9.9463	9.9463	2.5117	2.5117	11.2513	11.2513		1.7754	1.7754	13.3299	12.5284	12.5284
H28	5.2813	6.6746	4.2529	7.8047	2.8248	9.1746	2.1823	10.3478	1.1003	11.6945	5.1665	5.4605	6.7955	7.0217	4.7806	4.4418	7.9256	7.7260	2.5987	3.1429	9.2659	9.4330	3.0878	2.5323	10.4363	10.2856	1.7754		1.7735	12.5284	11.8066	11.9391
H29	5.2813	6.6746	4.2529	7.8047	2.8248	9.1746	2.1823	10.3478	1.1003	11.6945	5.4605	5.1665	7.0217	6.7955	4.4418	4.7806	7.7260	7.9256	3.1429	2.5987	9.4330	9.2659	2.5323	3.0878	10.2856	10.4363	1.7754	1.7735		12.5284	11.9391	11.8066
H30	7.3047	6.0544	8.6056	4.7452	9.8681	3.5134	11.1634	2.1884	12.4232	1.0991	7.4059	7.4059	6.2226	6.2226	8.7232	8.7232	4.9012	4.9012	9.9463	9.9463	3.7917	3.7917	11.2513	11.2513	2.5117	2.5117	13.3299	12.5284	12.5284		1.7754	1.7754
H31	6.6746	5.2813	7.8047	4.2529	9.1746	2.8248	10.3478	2.1823	11.6945	1.1003	6.7955	7.0217	5.1665	5.4605	7.9256	7.7260	4.7806	4.4418	9.2659	9.4330	2.5987	3.1429	10.4363	10.2856	3.0878	2.5323	12.5284	11.8066	11.9391	1.7754		1.7735
H32	6.6746	5.2813	7.8047	4.2529	9.1746	2.8248	10.3478	2.1823	11.6945	1.1003	7.0217	6.7955	5.4605	5.1665	7.7260	7.9256	4.4418	4.7806	9.4330	9.2659	3.1429	2.5987	10.2856	10.4363	2.5323	3.0878	12.5284	11.9391	11.8066	1.7754	1.7735

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.549		C1	C2	H13	109.276
C1	C2	H14	109.276		C1	C3	C5	113.798
C1	C3	H15	109.229		C1	C3	H16	109.229
C2	C1	C3	113.549		C2	C1	H11	109.276
C2	C1	H12	109.276		C2	C4	C6	113.798
C2	C4	H17	109.229		C2	C4	H18	109.229
C3	C1	H11	109.291		C3	C1	H12	109.291
C3	C5	C7	113.682		C3	C5	H19	109.312
C3	C5	H20	109.312		C4	C2	H13	109.291
C4	C2	H14	109.291		C4	C6	C8	113.682
C4	C6	H21	109.312		C4	C6	H22	109.312
C5	C3	H15	109.223		C5	C3	H16	109.223
C5	C7	C9	113.251		C5	C7	H23	109.136
C5	C7	H24	109.136		C6	C4	H17	109.223
C6	C4	H18	109.223		C6	C8	C10	113.251
C6	C8	H25	109.136		C6	C8	H26	109.136
C7	C5	H19	109.204		C7	C5	H20	109.204
C7	C9	H27	111.692		C7	C9	H28	111.127
C7	C9	H29	111.127		C8	C6	H21	109.204
C8	C6	H22	109.204		C8	C10	H30	111.692
C8	C10	H31	111.127		C8	C10	H32	111.127
C9	C7	H23	109.583		C9	C7	H24	109.583
C10	C8	H25	109.583		C10	C8	H26	109.583
H11	C1	H12	105.872		H13	C2	H14	105.872
H15	C3	H16	105.831		H17	C4	H18	105.831
H19	C5	H20	105.829		H21	C6	H22	105.829
H23	C7	H24	105.888		H25	C8	H26	105.888
H27	C9	H28	107.652		H27	C9	H29	107.652
H28	C9	H29	107.392		H30	C10	H31	107.652
H30	C10	H32	107.652		H31	C10	H32	107.392

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.139
2	C	-0.139
3	C	-0.137
4	C	-0.137
5	C	-0.129
6	C	-0.129
7	C	-0.144
8	C	-0.144
9	C	-0.295
10	C	-0.295
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.070
22	H	0.070
23	H	0.077
24	H	0.077
25	H	0.077
26	H	0.077
27	H	0.094
28	H	0.089
29	H	0.089
30	H	0.094
31	H	0.089
32	H	0.089

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 -69.830 0.122 0.000 y 0.122 -71.583 0.000 z 0.000 0.000 -67.824

Traceless   x y z x -0.126 0.122 0.000 y 0.122 -2.756 0.000 z 0.000 0.000 2.882

Polar 3z2-r2 5.764 x2-y2 1.754 xy 0.122 xz 0.000 yz 0.000

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

	x	y	z
x	19.188	-3.611	0.000
y	-3.611	23.039	0.000
z	0.000	0.000	15.907

<r²> (average value of r²) Ų

<r2>	1266.309
(<r2>)1/2	35.585