All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-394.198641
Energy at 298.15K	-394.222037
HF Energy	-394.198641
Nuclear repulsion energy	513.139044

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 BLYP/TZVP

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	3011	3004	0.00
2	Ag	2952	2944	0.00
3	Ag	2939	2932	0.00
4	Ag	2928	2921	0.00
5	Ag	2924	2916	0.00
6	Ag	2921	2913	0.00
7	Ag	1481	1477	0.00
8	Ag	1470	1467	0.00
9	Ag	1459	1455	0.00
10	Ag	1454	1451	0.00
11	Ag	1451	1448	0.00
12	Ag	1380	1376	0.00
13	Ag	1358	1354	0.00
14	Ag	1352	1348	0.00
15	Ag	1322	1319	0.00
16	Ag	1255	1252	0.00
17	Ag	1115	1112	0.00
18	Ag	1028	1025	0.00
19	Ag	1024	1022	0.00
20	Ag	998	996	0.00
21	Ag	970	967	0.00
22	Ag	861	859	0.00
23	Ag	490	488	0.00
24	Ag	351	350	0.00
25	Ag	214	213	0.00
26	Ag	132	132	0.00
27	Au	3007	3000	152.13
28	Au	2982	2975	195.52
29	Au	2966	2959	6.90
30	Au	2948	2940	0.02
31	Au	2936	2929	0.05
32	Au	1468	1464	13.79
33	Au	1309	1306	0.00
34	Au	1303	1299	0.89
35	Au	1266	1262	0.17
36	Au	1197	1194	0.00
37	Au	1036	1033	0.08
38	Au	913	910	0.42
39	Au	791	789	0.62
40	Au	728	726	0.99
41	Au	718	716	6.01
42	Au	239	239	0.00
43	Au	148	148	0.00
44	Au	122	121	0.00
45	Au	53	52	0.01
46	Au	28	28	0.00
47	Bg	3007	3000	0.00
48	Bg	2975	2967	0.00
49	Bg	2957	2949	0.00
50	Bg	2940	2933	0.00
51	Bg	2935	2928	0.00
52	Bg	1468	1464	0.00
53	Bg	1310	1307	0.00
54	Bg	1300	1297	0.00
55	Bg	1291	1287	0.00
56	Bg	1233	1230	0.00
57	Bg	1174	1171	0.00
58	Bg	978	976	0.00
59	Bg	848	846	0.00
60	Bg	749	748	0.00
61	Bg	720	718	0.00
62	Bg	239	238	0.00
63	Bg	155	155	0.00
64	Bg	103	103	0.00
65	Bg	73	73	0.00
66	Bu	3011	3004	95.50
67	Bu	2952	2944	108.95
68	Bu	2942	2935	236.15
69	Bu	2935	2927	0.43
70	Bu	2923	2916	3.00
71	Bu	2921	2914	0.18
72	Bu	1485	1481	12.68
73	Bu	1476	1472	2.32
74	Bu	1464	1461	1.27
75	Bu	1455	1451	0.46
76	Bu	1451	1448	0.00
77	Bu	1380	1377	2.94
78	Bu	1357	1354	1.05
79	Bu	1345	1342	2.49
80	Bu	1290	1287	1.78
81	Bu	1217	1214	2.13
82	Bu	1083	1080	5.00
83	Bu	1028	1025	0.23
84	Bu	1004	1001	0.62
85	Bu	944	942	0.01
86	Bu	874	872	2.84
87	Bu	463	462	0.02
88	Bu	387	386	0.16
89	Bu	236	235	0.00
90	Bu	56	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64563.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 64402.1 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 BLYP/TZVP

A	B	C
0.28184	0.00827	0.00816

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.771	0.000
C2	0.001	-0.771	0.000
C3	-1.416	1.388	0.000
C4	1.416	-1.388	0.000
C5	-1.424	2.930	0.000
C6	1.424	-2.930	0.000
C7	-2.840	3.544	0.000
C8	2.840	-3.544	0.000
C9	-2.840	5.085	0.000
C10	2.840	-5.085	0.000
H11	0.553	1.135	0.881
H12	0.553	1.135	-0.881
H13	-0.553	-1.135	0.881
H14	-0.553	-1.135	-0.881
H15	-1.970	1.022	-0.881
H16	-1.970	1.022	0.881
H17	1.970	-1.022	-0.881
H18	1.970	-1.022	0.881
H19	-0.871	3.297	0.881
H20	-0.871	3.297	-0.881
H21	0.871	-3.297	0.881
H22	0.871	-3.297	-0.881
H23	-3.393	3.178	-0.880
H24	-3.393	3.178	0.880
H25	3.393	-3.178	-0.880
H26	3.393	-3.178	0.880
H27	-3.863	5.486	0.000
H28	-2.325	5.482	0.887
H29	-2.325	5.482	-0.887
H30	3.863	-5.486	0.000
H31	2.325	-5.482	0.887
H32	2.325	-5.482	-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		1.5429	1.5429	2.5826	2.5855	3.9666	3.9677	5.1666	5.1634	6.5090	1.1029	1.1029	2.1717	2.1717	2.1713	2.1713	2.8072	2.8072	2.8124	2.8124	4.2529	4.2529	4.2508	4.2508	5.2816	5.2816	6.0941	5.3274	5.3274	7.3544	6.7314	6.7314
C2	1.5429		2.5826	1.5429	3.9666	2.5855	5.1666	3.9677	6.5090	5.1634	2.1717	2.1717	1.1029	1.1029	2.8072	2.8072	2.1713	2.1713	4.2529	4.2529	2.8124	2.8124	5.2816	5.2816	4.2508	4.2508	7.3544	6.7314	6.7314	6.0941	5.3274	5.3274
C3	1.5429	2.5826		3.9648	1.5426	5.1680	2.5841	6.5137	3.9620	7.7460	2.1719	2.1719	2.8080	2.8080	1.1029	1.1029	4.2483	4.2483	2.1721	2.1721	5.2866	5.2866	2.8089	2.8089	6.6891	6.6891	4.7734	4.2875	4.2875	8.6666	7.8727	7.8727
C4	2.5826	1.5429	3.9648		5.1680	1.5426	6.5137	2.5841	7.7460	3.9620	2.8080	2.8080	2.1719	2.1719	4.2483	4.2483	1.1029	1.1029	5.2866	5.2866	2.1721	2.1721	6.6891	6.6891	2.8089	2.8089	8.6666	7.8727	7.8727	4.7734	4.2875	4.2875
C5	2.5855	3.9666	1.5426	5.1680		6.5158	1.5427	7.7521	2.5780	9.0785	2.8122	2.8122	4.2499	4.2499	2.1709	2.1709	5.2839	5.2839	1.1031	1.1031	6.6946	6.6946	2.1704	2.1704	7.8289	7.8289	3.5325	2.8484	2.8484	9.9390	9.2530	9.2530
C6	3.9666	2.5855	5.1680	1.5426	6.5158		7.7521	1.5427	9.0785	2.5780	4.2499	4.2499	2.8122	2.8122	5.2839	5.2839	2.1709	2.1709	6.6946	6.6946	1.1031	1.1031	7.8289	7.8289	2.1704	2.1704	9.9390	9.2530	9.2530	3.5325	2.8484	2.8484
C7	3.9677	5.1666	2.5841	6.5137	1.5427	7.7521		9.0826	1.5408	10.3301	4.2532	4.2532	5.2820	5.2820	2.8090	2.8090	6.6903	6.6903	2.1708	2.1708	7.8321	7.8321	1.1021	1.1021	9.2090	9.2090	2.1951	2.1930	2.1930	11.2456	10.4374	10.4374
C8	5.1666	3.9677	6.5137	2.5841	7.7521	1.5427	9.0826		10.3301	1.5408	5.2820	5.2820	4.2532	4.2532	6.6903	6.6903	2.8090	2.8090	7.8321	7.8321	2.1708	2.1708	9.2090	9.2090	1.1021	1.1021	11.2456	10.4374	10.4374	2.1951	2.1930	2.1930
C9	5.1634	6.5090	3.9620	7.7460	2.5780	9.0785	1.5408	10.3301		11.6480	5.2808	5.2808	6.6853	6.6853	4.2468	4.2468	7.8235	7.8235	2.8015	2.8015	9.2085	9.2085	2.1714	2.1714	10.3873	10.3873	1.0989	1.0998	1.0998	12.5166	11.7954	11.7954
C10	6.5090	5.1634	7.7460	3.9620	9.0785	2.5780	10.3301	1.5408	11.6480		6.6853	6.6853	5.2808	5.2808	7.8235	7.8235	4.2468	4.2468	9.2085	9.2085	2.8015	2.8015	10.3873	10.3873	2.1714	2.1714	12.5166	11.7954	11.7954	1.0989	1.0998	1.0998
H11	1.1029	2.1717	2.1719	2.8080	2.8122	4.2499	4.2532	5.2820	5.2808	6.6853		1.7624	2.5256	3.0797	3.0796	2.5256	3.1254	2.5812	2.5886	3.1316	4.4433	4.7800	4.7798	4.4434	5.4565	5.1643	6.2615	5.2139	5.5056	7.4546	6.8508	7.0754
H12	1.1029	2.1717	2.1719	2.8080	2.8122	4.2499	4.2532	5.2820	5.2808	6.6853	1.7624		3.0797	2.5256	2.5256	3.0796	2.5812	3.1254	3.1316	2.5886	4.7800	4.4433	4.4434	4.7798	5.1643	5.4565	6.2615	5.5056	5.2139	7.4546	7.0754	6.8508
H13	2.1717	1.1029	2.8080	2.1719	4.2499	2.8122	5.2820	4.2532	6.6853	5.2808	2.5256	3.0797		1.7624	3.1254	2.5812	3.0796	2.5256	4.4433	4.7800	2.5886	3.1316	5.4565	5.1643	4.7798	4.4434	7.4546	6.8508	7.0754	6.2615	5.2139	5.5056
H14	2.1717	1.1029	2.8080	2.1719	4.2499	2.8122	5.2820	4.2532	6.6853	5.2808	3.0797	2.5256	1.7624		2.5812	3.1254	2.5256	3.0796	4.7800	4.4433	3.1316	2.5886	5.1643	5.4565	4.4434	4.7798	7.4546	7.0754	6.8508	6.2615	5.5056	5.2139
H15	2.1713	2.8072	1.1029	4.2483	2.1709	5.2839	2.8090	6.6903	4.2468	7.8235	3.0796	2.5256	3.1254	2.5812		1.7621	4.4389	4.7759	3.0797	2.5257	5.4619	5.1698	2.5830	3.1265	6.8120	7.0361	4.9278	4.8108	4.4741	8.7839	7.9931	7.7951
H16	2.1713	2.8072	1.1029	4.2483	2.1709	5.2839	2.8090	6.6903	4.2468	7.8235	2.5256	3.0796	2.5812	3.1254	1.7621		4.7759	4.4389	2.5257	3.0797	5.1698	5.4619	3.1265	2.5830	7.0361	6.8120	4.9278	4.4741	4.8108	8.7839	7.7951	7.9931
H17	2.8072	2.1713	4.2483	1.1029	5.2839	2.1709	6.6903	2.8090	7.8235	4.2468	3.1254	2.5812	3.0796	2.5256	4.4389	4.7759		1.7621	5.4619	5.1698	3.0797	2.5257	6.8120	7.0361	2.5830	3.1265	8.7839	7.9931	7.7951	4.9278	4.8108	4.4741
H18	2.8072	2.1713	4.2483	1.1029	5.2839	2.1709	6.6903	2.8090	7.8235	4.2468	2.5812	3.1254	2.5256	3.0796	4.7759	4.4389	1.7621		5.1698	5.4619	2.5257	3.0797	7.0361	6.8120	3.1265	2.5830	8.7839	7.7951	7.9931	4.9278	4.4741	4.8108
H19	2.8124	4.2529	2.1721	5.2866	1.1031	6.6946	2.1708	7.8321	2.8015	9.2085	2.5886	3.1316	4.4433	4.7800	3.0797	2.5257	5.4619	5.1698		1.7623	6.8197	7.0437	3.0781	2.5241	7.9505	7.7528	3.8103	2.6253	3.1653	10.0161	9.3429	9.5088
H20	2.8124	4.2529	2.1721	5.2866	1.1031	6.6946	2.1708	7.8321	2.8015	9.2085	3.1316	2.5886	4.7800	4.4433	2.5257	3.0797	5.1698	5.4619	1.7623		7.0437	6.8197	2.5241	3.0781	7.7528	7.9505	3.8103	3.1653	2.6253	10.0161	9.5088	9.3429
H21	4.2529	2.8124	5.2866	2.1721	6.6946	1.1031	7.8321	2.1708	9.2085	2.8015	4.4433	4.7800	2.5886	3.1316	5.4619	5.1698	3.0797	2.5257	6.8197	7.0437		1.7623	7.9505	7.7528	3.0781	2.5241	10.0161	9.3429	9.5088	3.8103	2.6253	3.1653
H22	4.2529	2.8124	5.2866	2.1721	6.6946	1.1031	7.8321	2.1708	9.2085	2.8015	4.7800	4.4433	3.1316	2.5886	5.1698	5.4619	2.5257	3.0797	7.0437	6.8197	1.7623		7.7528	7.9505	2.5241	3.0781	10.0161	9.5088	9.3429	3.8103	3.1653	2.6253
H23	4.2508	5.2816	2.8089	6.6891	2.1704	7.8289	1.1021	9.2090	2.1714	10.3873	4.7798	4.4434	5.4565	5.1643	2.5830	3.1265	6.8120	7.0361	3.0781	2.5241	7.9505	7.7528		1.7609	9.2977	9.4630	2.5143	3.0938	2.5392	11.3352	10.5276	10.3781
H24	4.2508	5.2816	2.8089	6.6891	2.1704	7.8289	1.1021	9.2090	2.1714	10.3873	4.4434	4.7798	5.1643	5.4565	3.1265	2.5830	7.0361	6.8120	2.5241	3.0781	7.7528	7.9505	1.7609		9.4630	9.2977	2.5143	2.5392	3.0938	11.3352	10.3781	10.5276
H25	5.2816	4.2508	6.6891	2.8089	7.8289	2.1704	9.2090	1.1021	10.3873	2.1714	5.4565	5.1643	4.7798	4.4434	6.8120	7.0361	2.5830	3.1265	7.9505	7.7528	3.0781	2.5241	9.2977	9.4630		1.7609	11.3352	10.5276	10.3781	2.5143	3.0938	2.5392
H26	5.2816	4.2508	6.6891	2.8089	7.8289	2.1704	9.2090	1.1021	10.3873	2.1714	5.1643	5.4565	4.4434	4.7798	7.0361	6.8120	3.1265	2.5830	7.7528	7.9505	2.5241	3.0781	9.4630	9.2977	1.7609		11.3352	10.3781	10.5276	2.5143	2.5392	3.0938
H27	6.0941	7.3544	4.7734	8.6666	3.5325	9.9390	2.1951	11.2456	1.0989	12.5166	6.2615	6.2615	7.4546	7.4546	4.9278	4.9278	8.7839	8.7839	3.8103	3.8103	10.0161	10.0161	2.5143	2.5143	11.3352	11.3352		1.7748	1.7748	13.4190	12.6249	12.6249
H28	5.3274	6.7314	4.2875	7.8727	2.8484	9.2530	2.1930	10.4374	1.0998	11.7954	5.2139	5.5056	6.8508	7.0754	4.8108	4.4741	7.9931	7.7951	2.6253	3.1653	9.3429	9.5088	3.0938	2.5392	10.5276	10.3781	1.7748		1.7741	12.6249	11.9104	12.0418
H29	5.3274	6.7314	4.2875	7.8727	2.8484	9.2530	2.1930	10.4374	1.0998	11.7954	5.5056	5.2139	7.0754	6.8508	4.4741	4.8108	7.7951	7.9931	3.1653	2.6253	9.5088	9.3429	2.5392	3.0938	10.3781	10.5276	1.7748	1.7741		12.6249	12.0418	11.9104
H30	7.3544	6.0941	8.6666	4.7734	9.9390	3.5325	11.2456	2.1951	12.5166	1.0989	7.4546	7.4546	6.2615	6.2615	8.7839	8.7839	4.9278	4.9278	10.0161	10.0161	3.8103	3.8103	11.3352	11.3352	2.5143	2.5143	13.4190	12.6249	12.6249		1.7748	1.7748
H31	6.7314	5.3274	7.8727	4.2875	9.2530	2.8484	10.4374	2.1930	11.7954	1.0998	6.8508	7.0754	5.2139	5.5056	7.9931	7.7951	4.8108	4.4741	9.3429	9.5088	2.6253	3.1653	10.5276	10.3781	3.0938	2.5392	12.6249	11.9104	12.0418	1.7748		1.7741
H32	6.7314	5.3274	7.8727	4.2875	9.2530	2.8484	10.4374	2.1930	11.7954	1.0998	7.0754	6.8508	5.5056	5.2139	7.7951	7.9931	4.4741	4.8108	9.5088	9.3429	3.1653	2.6253	10.3781	10.5276	2.5392	3.0938	12.6249	12.0418	11.9104	1.7748	1.7741

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.632		C1	C2	H13	109.206
C1	C2	H14	109.206		C1	C3	C5	113.848
C1	C3	H15	109.171		C1	C3	H16	109.171
C2	C1	C3	113.632		C2	C1	H11	109.206
C2	C1	H12	109.206		C2	C4	C6	113.848
C2	C4	H17	109.171		C2	C4	H18	109.171
C3	C1	H11	109.224		C3	C1	H12	109.224
C3	C5	C7	113.763		C3	C5	H19	109.243
C3	C5	H20	109.243		C4	C2	H13	109.224
C4	C2	H14	109.224		C4	C6	C8	113.763
C4	C6	H21	109.243		C4	C6	H22	109.243
C5	C3	H15	109.160		C5	C3	H16	109.160
C5	C7	C9	113.449		C5	C7	H23	109.164
C5	C7	H24	109.164		C6	C4	H17	109.160
C6	C4	H18	109.160		C6	C8	C10	113.449
C6	C8	H25	109.164		C6	C8	H26	109.164
C7	C5	H19	109.134		C7	C5	H20	109.134
C7	C9	H27	111.424		C7	C9	H28	111.197
C7	C9	H29	111.197		C8	C6	H21	109.134
C8	C6	H22	109.134		C8	C10	H30	111.424
C8	C10	H31	111.197		C8	C10	H32	111.197
C9	C7	H23	109.370		C9	C7	H24	109.370
C10	C8	H25	109.370		C10	C8	H26	109.370
H11	C1	H12	106.073		H13	C2	H14	106.073
H15	C3	H16	106.036		H17	C4	H18	106.036
H19	C5	H20	106.037		H21	C6	H22	106.037
H23	C7	H24	106.057		H25	C8	H26	106.057
H27	C9	H28	107.654		H27	C9	H29	107.654
H28	C9	H29	107.525		H30	C10	H31	107.654
H30	C10	H32	107.654		H31	C10	H32	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.197
2	C	-0.197
3	C	-0.189
4	C	-0.189
5	C	-0.203
6	C	-0.203
7	C	-0.178
8	C	-0.178
9	C	-0.340
10	C	-0.340
11	H	0.097
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.096
16	H	0.096
17	H	0.096
18	H	0.096
19	H	0.095
20	H	0.095
21	H	0.095
22	H	0.095
23	H	0.100
24	H	0.100
25	H	0.100
26	H	0.100
27	H	0.119
28	H	0.107
29	H	0.107
30	H	0.119
31	H	0.107
32	H	0.107

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 -70.907 0.080 0.000 y 0.080 -72.671 0.000 z 0.000 0.000 -68.807

Traceless   x y z x -0.168 0.080 0.000 y 0.080 -2.814 0.000 z 0.000 0.000 2.982

Polar 3z2-r2 5.964 x2-y2 1.764 xy 0.080 xz 0.000 yz 0.000

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

	x	y	z
x	19.000	-3.411	0.000
y	-3.411	22.641	0.000
z	0.000	0.000	16.077

<r²> (average value of r²) Ų

<r2>	1286.887
(<r2>)1/2	35.873