All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-393.908341
Energy at 298.15K	-393.932026
HF Energy	-393.908341
Nuclear repulsion energy	518.480695

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 HSEh1PBE/aug-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	3130	3012	0.00
2	Ag	3043	2928	0.00
3	Ag	3038	2923	0.00
4	Ag	3025	2911	0.00
5	Ag	3020	2906	0.00
6	Ag	3018	2904	0.00
7	Ag	1485	1428	0.00
8	Ag	1474	1419	0.00
9	Ag	1464	1409	0.00
10	Ag	1462	1406	0.00
11	Ag	1458	1403	0.00
12	Ag	1405	1352	0.00
13	Ag	1395	1342	0.00
14	Ag	1386	1333	0.00
15	Ag	1333	1283	0.00
16	Ag	1253	1206	0.00
17	Ag	1163	1119	0.00
18	Ag	1098	1057	0.00
19	Ag	1096	1055	0.00
20	Ag	1049	1010	0.00
21	Ag	1044	1004	0.00
22	Ag	902	868	0.00
23	Ag	504	485	0.00
24	Ag	359	345	0.00
25	Ag	226	217	0.00
26	Ag	134	129	0.00
27	Au	3121	3003	119.20
28	Au	3092	2975	194.08
29	Au	3080	2963	2.11
30	Au	3061	2945	0.41
31	Au	3047	2932	0.17
32	Au	1471	1416	15.15
33	Au	1324	1274	0.05
34	Au	1316	1266	0.88
35	Au	1279	1231	0.12
36	Au	1210	1164	0.01
37	Au	1038	998	0.08
38	Au	918	884	0.46
39	Au	794	764	0.76
40	Au	729	701	1.86
41	Au	721	694	6.58
42	Au	247	238	0.00
43	Au	151	145	0.00
44	Au	126	122	0.01
45	Au	54	52	0.01
46	Au	30	29	0.01
47	Bg	3121	3003	0.00
48	Bg	3086	2970	0.00
49	Bg	3071	2955	0.00
50	Bg	3053	2937	0.00
51	Bg	3044	2929	0.00
52	Bg	1471	1416	0.00
53	Bg	1324	1274	0.00
54	Bg	1310	1261	0.00
55	Bg	1305	1256	0.00
56	Bg	1245	1198	0.00
57	Bg	1190	1145	0.00
58	Bg	983	946	0.00
59	Bg	853	821	0.00
60	Bg	751	723	0.00
61	Bg	721	694	0.00
62	Bg	246	237	0.00
63	Bg	160	154	0.00
64	Bg	105	101	0.00
65	Bg	76	73	0.00
66	Bu	3130	3012	78.29
67	Bu	3043	2928	102.89
68	Bu	3039	2924	186.74
69	Bu	3032	2917	43.60
70	Bu	3020	2906	4.64
71	Bu	3018	2904	0.17
72	Bu	1488	1432	16.45
73	Bu	1480	1424	2.43
74	Bu	1468	1413	1.27
75	Bu	1461	1406	0.70
76	Bu	1458	1403	0.03
77	Bu	1403	1350	0.68
78	Bu	1391	1338	6.91
79	Bu	1366	1314	0.41
80	Bu	1293	1244	0.89
81	Bu	1213	1167	1.03
82	Bu	1113	1071	4.21
83	Bu	1098	1057	0.34
84	Bu	1079	1038	0.46
85	Bu	1016	977	0.01
86	Bu	909	874	4.08
87	Bu	474	456	0.04
88	Bu	403	388	0.12
89	Bu	241	231	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66289.4 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 63783.6 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.28448	0.00850	0.00838

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.393	1.373	0.000
C4	1.393	-1.373	0.000
C5	-1.393	2.897	0.000
C6	1.393	-2.897	0.000
C7	-2.790	3.506	0.000
C8	2.790	-3.506	0.000
C9	-2.781	5.029	0.000
C10	2.781	-5.029	0.000
H11	0.559	1.124	0.880
H12	0.559	1.124	-0.880
H13	-0.559	-1.124	0.880
H14	-0.559	-1.124	-0.880
H15	-1.949	1.010	-0.880
H16	-1.949	1.010	0.880
H17	1.949	-1.010	-0.880
H18	1.949	-1.010	0.880
H19	-0.838	3.261	0.880
H20	-0.838	3.261	-0.880
H21	0.838	-3.261	0.880
H22	0.838	-3.261	-0.880
H23	-3.343	3.140	-0.880
H24	-3.343	3.140	0.880
H25	3.343	-3.140	-0.880
H26	3.343	-3.140	0.880
H27	-3.800	5.439	0.000
H28	-2.262	5.421	0.887
H29	-2.262	5.421	-0.887
H30	3.800	-5.439	0.000
H31	2.262	-5.421	0.887
H32	2.262	-5.421	-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		1.5237	1.5236	2.5483	2.5507	3.9142	3.9151	5.0977	5.0944	6.4227	1.1027	1.1027	2.1556	2.1556	2.1552	2.1552	2.7757	2.7757	2.7799	2.7799	4.2022	4.2022	4.1981	4.1981	5.2118	5.2118	6.0277	5.2559	5.2559	7.2714	6.6426	6.6426
C2	1.5237		2.5483	1.5236	3.9142	2.5507	5.0977	3.9151	6.4227	5.0944	2.1556	2.1556	1.1027	1.1027	2.7757	2.7757	2.1552	2.1552	4.2022	4.2022	2.7799	2.7799	5.2118	5.2118	4.1981	4.1981	7.2714	6.6426	6.6426	6.0277	5.2559	5.2559
C3	1.5236	2.5483		3.9127	1.5235	5.0990	2.5494	6.4272	3.9099	7.6427	2.1559	2.1559	2.7765	2.7765	1.1028	1.1028	4.1984	4.1984	2.1559	2.1559	5.2185	5.2185	2.7747	2.7747	6.6017	6.6017	4.7246	4.2339	4.2339	8.5661	7.7663	7.7663
C4	2.5483	1.5236	3.9127		5.0990	1.5235	6.4272	2.5494	7.6427	3.9099	2.7765	2.7765	2.1559	2.1559	4.1984	4.1984	1.1028	1.1028	5.2185	5.2185	2.1559	2.1559	6.6017	6.6017	2.7747	2.7747	8.5661	7.7663	7.7663	4.7246	4.2339	4.2339
C5	2.5507	3.9142	1.5235	5.0990		6.4290	1.5239	7.6484	2.5437	8.9576	2.7800	2.7800	4.2000	4.2000	2.1552	2.1552	5.2163	5.2163	1.1030	1.1030	6.6088	6.6088	2.1532	2.1532	7.7237	7.7237	3.5006	2.8131	2.8131	9.8213	9.1291	9.1291
C6	3.9142	2.5507	5.0990	1.5235	6.4290		7.6484	1.5239	8.9576	2.5437	4.2000	4.2000	2.7800	2.7800	5.2163	5.2163	2.1552	2.1552	6.6088	6.6088	1.1030	1.1030	7.7237	7.7237	2.1532	2.1532	9.8213	9.1291	9.1291	3.5006	2.8131	2.8131
C7	3.9151	5.0977	2.5494	6.4272	1.5239	7.6484		8.9615	1.5228	10.1921	4.2029	4.2029	5.2146	5.2146	2.7772	2.7772	6.6053	6.6053	2.1558	2.1558	7.7287	7.7287	1.1018	1.1018	9.0866	9.0866	2.1809	2.1755	2.1755	11.1105	10.2960	10.2960
C8	5.0977	3.9151	6.4272	2.5494	7.6484	1.5239	8.9615		10.1921	1.5228	5.2146	5.2146	4.2029	4.2029	6.6053	6.6053	2.7772	2.7772	7.7287	7.7287	2.1558	2.1558	9.0866	9.0866	1.1018	1.1018	11.1105	10.2960	10.2960	2.1809	2.1755	2.1755
C9	5.0944	6.4227	3.9099	7.6427	2.5437	8.9576	1.5228	10.1921		11.4929	5.2130	5.2130	6.6008	6.6008	4.1974	4.1974	7.7210	7.7210	2.7704	2.7704	9.0881	9.0881	2.1580	2.1580	10.2476	10.2476	1.0983	1.0998	1.0998	12.3646	11.6371	11.6371
C10	6.4227	5.0944	7.6427	3.9099	8.9576	2.5437	10.1921	1.5228	11.4929		6.6008	6.6008	5.2130	5.2130	7.7210	7.7210	4.1974	4.1974	9.0881	9.0881	2.7704	2.7704	10.2476	10.2476	2.1580	2.1580	12.3646	11.6371	11.6371	1.0983	1.0998	1.0998
H11	1.1027	2.1556	2.1559	2.7765	2.7800	4.2000	4.2029	5.2146	5.2130	6.6008		1.7606	2.5108	3.0666	3.0665	2.5108	3.0962	2.5469	2.5530	3.1013	4.3943	4.7339	4.7318	4.3923	5.3885	5.0929	6.1962	5.1404	5.4357	7.3726	6.7633	6.9904
H12	1.1027	2.1556	2.1559	2.7765	2.7800	4.2000	4.2029	5.2146	5.2130	6.6008	1.7606		3.0666	2.5108	2.5108	3.0665	2.5469	3.0962	3.1013	2.5530	4.7339	4.3943	4.3923	4.7318	5.0929	5.3885	6.1962	5.4357	5.1404	7.3726	6.9904	6.7633
H13	2.1556	1.1027	2.7765	2.1559	4.2000	2.7800	5.2146	4.2029	6.6008	5.2130	2.5108	3.0666		1.7606	3.0962	2.5469	3.0665	2.5108	4.3943	4.7339	2.5530	3.1013	5.3885	5.0929	4.7318	4.3923	7.3726	6.7633	6.9904	6.1962	5.1404	5.4357
H14	2.1556	1.1027	2.7765	2.1559	4.2000	2.7800	5.2146	4.2029	6.6008	5.2130	3.0666	2.5108	1.7606		2.5469	3.0962	2.5108	3.0665	4.7339	4.3943	3.1013	2.5530	5.0929	5.3885	4.3923	4.7318	7.3726	6.9904	6.7633	6.1962	5.4357	5.1404
H15	2.1552	2.7757	1.1028	4.1984	2.1552	5.2163	2.7772	6.6053	4.1974	7.7210	3.0665	2.5108	3.0962	2.5469		1.7605	4.3906	4.7304	3.0667	2.5110	5.3953	5.1000	2.5460	3.0952	6.7257	6.9522	4.8804	4.7624	4.4224	8.6842	7.8878	7.6873
H16	2.1552	2.7757	1.1028	4.1984	2.1552	5.2163	2.7772	6.6053	4.1974	7.7210	2.5108	3.0665	2.5469	3.0962	1.7605		4.7304	4.3906	2.5110	3.0667	5.1000	5.3953	3.0952	2.5460	6.9522	6.7257	4.8804	4.4224	4.7624	8.6842	7.6873	7.8878
H17	2.7757	2.1552	4.1984	1.1028	5.2163	2.1552	6.6053	2.7772	7.7210	4.1974	3.0962	2.5469	3.0665	2.5108	4.3906	4.7304		1.7605	5.3953	5.1000	3.0667	2.5110	6.7257	6.9522	2.5460	3.0952	8.6842	7.8878	7.6873	4.8804	4.7624	4.4224
H18	2.7757	2.1552	4.1984	1.1028	5.2163	2.1552	6.6053	2.7772	7.7210	4.1974	2.5469	3.0962	2.5108	3.0665	4.7304	4.3906	1.7605		5.1000	5.3953	2.5110	3.0667	6.9522	6.7257	3.0952	2.5460	8.6842	7.6873	7.8878	4.8804	4.4224	4.7624
H19	2.7799	4.2022	2.1559	5.2185	1.1030	6.6088	2.1558	7.7287	2.7704	9.0881	2.5530	3.1013	4.3943	4.7339	3.0667	2.5110	5.3953	5.1000		1.7606	6.7344	6.9608	3.0646	2.5087	7.8459	7.6459	3.7805	2.5874	3.1333	9.8985	9.2193	9.3872
H20	2.7799	4.2022	2.1559	5.2185	1.1030	6.6088	2.1558	7.7287	2.7704	9.0881	3.1013	2.5530	4.7339	4.3943	2.5110	3.0667	5.1000	5.3953	1.7606		6.9608	6.7344	2.5087	3.0646	7.6459	7.8459	3.7805	3.1333	2.5874	9.8985	9.3872	9.2193
H21	4.2022	2.7799	5.2185	2.1559	6.6088	1.1030	7.7287	2.1558	9.0881	2.7704	4.3943	4.7339	2.5530	3.1013	5.3953	5.1000	3.0667	2.5110	6.7344	6.9608		1.7606	7.8459	7.6459	3.0646	2.5087	9.8985	9.2193	9.3872	3.7805	2.5874	3.1333
H22	4.2022	2.7799	5.2185	2.1559	6.6088	1.1030	7.7287	2.1558	9.0881	2.7704	4.7339	4.3943	3.1013	2.5530	5.1000	5.3953	2.5110	3.0667	6.9608	6.7344	1.7606		7.6459	7.8459	2.5087	3.0646	9.8985	9.3872	9.2193	3.7805	3.1333	2.5874
H23	4.1981	5.2118	2.7747	6.6017	2.1532	7.7237	1.1018	9.0866	2.1580	10.2476	4.7318	4.3923	5.3885	5.0929	2.5460	3.0952	6.7257	6.9522	3.0646	2.5087	7.8459	7.6459		1.7597	9.1736	9.3409	2.5036	3.0810	2.5241	11.1984	10.3847	10.2333
H24	4.1981	5.2118	2.7747	6.6017	2.1532	7.7237	1.1018	9.0866	2.1580	10.2476	4.3923	4.7318	5.0929	5.3885	3.0952	2.5460	6.9522	6.7257	2.5087	3.0646	7.6459	7.8459	1.7597		9.3409	9.1736	2.5036	2.5241	3.0810	11.1984	10.2333	10.3847
H25	5.2118	4.1981	6.6017	2.7747	7.7237	2.1532	9.0866	1.1018	10.2476	2.1580	5.3885	5.0929	4.7318	4.3923	6.7257	6.9522	2.5460	3.0952	7.8459	7.6459	3.0646	2.5087	9.1736	9.3409		1.7597	11.1984	10.3847	10.2333	2.5036	3.0810	2.5241
H26	5.2118	4.1981	6.6017	2.7747	7.7237	2.1532	9.0866	1.1018	10.2476	2.1580	5.0929	5.3885	4.3923	4.7318	6.9522	6.7257	3.0952	2.5460	7.6459	7.8459	2.5087	3.0646	9.3409	9.1736	1.7597		11.1984	10.2333	10.3847	2.5036	2.5241	3.0810
H27	6.0277	7.2714	4.7246	8.5661	3.5006	9.8213	2.1809	11.1105	1.0983	12.3646	6.1962	6.1962	7.3726	7.3726	4.8804	4.8804	8.6842	8.6842	3.7805	3.7805	9.8985	9.8985	2.5036	2.5036	11.1984	11.1984		1.7749	1.7749	13.2699	12.4693	12.4693
H28	5.2559	6.6426	4.2339	7.7663	2.8131	9.1291	2.1755	10.2960	1.0998	11.6371	5.1404	5.4357	6.7633	6.9904	4.7624	4.4224	7.8878	7.6873	2.5874	3.1333	9.2193	9.3872	3.0810	2.5241	10.3847	10.2333	1.7749		1.7737	12.4693	11.7486	11.8817
H29	5.2559	6.6426	4.2339	7.7663	2.8131	9.1291	2.1755	10.2960	1.0998	11.6371	5.4357	5.1404	6.9904	6.7633	4.4224	4.7624	7.6873	7.8878	3.1333	2.5874	9.3872	9.2193	2.5241	3.0810	10.2333	10.3847	1.7749	1.7737		12.4693	11.8817	11.7486
H30	7.2714	6.0277	8.5661	4.7246	9.8213	3.5006	11.1105	2.1809	12.3646	1.0983	7.3726	7.3726	6.1962	6.1962	8.6842	8.6842	4.8804	4.8804	9.8985	9.8985	3.7805	3.7805	11.1984	11.1984	2.5036	2.5036	13.2699	12.4693	12.4693		1.7749	1.7749
H31	6.6426	5.2559	7.7663	4.2339	9.1291	2.8131	10.2960	2.1755	11.6371	1.0998	6.7633	6.9904	5.1404	5.4357	7.8878	7.6873	4.7624	4.4224	9.2193	9.3872	2.5874	3.1333	10.3847	10.2333	3.0810	2.5241	12.4693	11.7486	11.8817	1.7749		1.7737
H32	6.6426	5.2559	7.7663	4.2339	9.1291	2.8131	10.2960	2.1755	11.6371	1.0998	6.9904	6.7633	5.4357	5.1404	7.6873	7.8878	4.4224	4.7624	9.3872	9.2193	3.1333	2.5874	10.2333	10.3847	2.5241	3.0810	12.4693	11.8817	11.7486	1.7749	1.7737

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.492		C1	C2	H13	109.272
C1	C2	H14	109.272		C1	C3	C5	113.665
C1	C3	H15	109.236		C1	C3	H16	109.236
C2	C1	C3	113.492		C2	C1	H11	109.272
C2	C1	H12	109.272		C2	C4	C6	113.665
C2	C4	H17	109.236		C2	C4	H18	109.236
C3	C1	H11	109.296		C3	C1	H12	109.296
C3	C5	C7	113.559		C3	C5	H19	109.295
C3	C5	H20	109.295		C4	C2	H13	109.296
C4	C2	H14	109.296		C4	C6	C8	113.559
C4	C6	H21	109.295		C4	C6	H22	109.295
C5	C3	H15	109.249		C5	C3	H16	109.249
C5	C7	C9	113.212		C5	C7	H23	109.119
C5	C7	H24	109.119		C6	C4	H17	109.249
C6	C4	H18	109.249		C6	C8	C10	113.212
C6	C8	H25	109.119		C6	C8	H26	109.119
C7	C5	H19	109.252		C7	C5	H20	109.252
C7	C9	H27	111.599		C7	C9	H28	111.081
C7	C9	H29	111.081		C8	C6	H21	109.252
C8	C6	H22	109.252		C8	C10	H30	111.599
C8	C10	H31	111.081		C8	C10	H32	111.081
C9	C7	H23	109.574		C9	C7	H24	109.574
C10	C8	H25	109.574		C10	C8	H26	109.574
H11	C1	H12	105.935		H13	C2	H14	105.935
H15	C3	H16	105.916		H17	C4	H18	105.916
H19	C5	H20	105.904		H21	C6	H22	105.904
H23	C7	H24	105.988		H25	C8	H26	105.988
H27	C9	H28	107.700		H27	C9	H29	107.700
H28	C9	H29	107.492		H30	C10	H31	107.700
H30	C10	H32	107.700		H31	C10	H32	107.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.611
2	C	0.611
3	C	0.648
4	C	0.648
5	C	0.628
6	C	0.628
7	C	0.878
8	C	0.878
9	C	0.567
10	C	0.567
11	H	-0.364
12	H	-0.364
13	H	-0.364
14	H	-0.364
15	H	-0.380
16	H	-0.380
17	H	-0.380
18	H	-0.380
19	H	-0.372
20	H	-0.372
21	H	-0.372
22	H	-0.372
23	H	-0.318
24	H	-0.318
25	H	-0.318
26	H	-0.318
27	H	-0.156
28	H	-0.153
29	H	-0.153
30	H	-0.156
31	H	-0.153
32	H	-0.153

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 -69.580 0.064 0.000 y 0.064 -71.465 0.000 z 0.000 0.000 -67.355

Traceless   x y z x -0.170 0.064 0.000 y 0.064 -2.998 0.000 z 0.000 0.000 3.168

Polar 3z2-r2 6.335 x2-y2 1.885 xy 0.064 xz 0.000 yz 0.000

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

	x	y	z
x	19.184	-3.195	0.000
y	-3.195	22.809	0.000
z	0.000	0.000	15.986

<r²> (average value of r²) Ų

<r2>	1254.170
(<r2>)1/2	35.414