All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-391.631628
Energy at 298.15K	-391.655978
HF Energy	-391.631628
Nuclear repulsion energy	519.127730

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 HF/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	3218	2924	0.00
2	Ag	3159	2870	0.00
3	Ag	3154	2866	0.00
4	Ag	3147	2860	0.00
5	Ag	3143	2856	0.00
6	Ag	3138	2851	0.00
7	Ag	1633	1484	0.00
8	Ag	1623	1475	0.00
9	Ag	1613	1465	0.00
10	Ag	1612	1465	0.00
11	Ag	1608	1461	0.00
12	Ag	1549	1408	0.00
13	Ag	1541	1400	0.00
14	Ag	1531	1391	0.00
15	Ag	1472	1338	0.00
16	Ag	1384	1258	0.00
17	Ag	1242	1129	0.00
18	Ag	1131	1027	0.00
19	Ag	1130	1027	0.00
20	Ag	1108	1007	0.00
21	Ag	1071	973	0.00
22	Ag	950	863	0.00
23	Ag	537	488	0.00
24	Ag	386	351	0.00
25	Ag	235	213	0.00
26	Ag	143	130	0.00
27	Au	3219	2924	317.69
28	Au	3204	2911	150.05
29	Au	3183	2892	5.18
30	Au	3163	2874	0.01
31	Au	3154	2866	0.05
32	Au	1617	1469	12.68
33	Au	1448	1316	0.08
34	Au	1439	1308	0.90
35	Au	1401	1273	0.26
36	Au	1329	1207	0.01
37	Au	1125	1022	0.04
38	Au	1000	909	0.21
39	Au	864	785	0.34
40	Au	790	717	0.71
41	Au	779	708	4.12
42	Au	261	237	0.00
43	Au	159	145	0.00
44	Au	137	124	0.00
45	Au	52	47	0.01
46	Au	34	31	0.00
47	Bg	3218	2924	0.00
48	Bg	3193	2901	0.00
49	Bg	3172	2882	0.00
50	Bg	3157	2868	0.00
51	Bg	3154	2866	0.00
52	Bg	1617	1469	0.00
53	Bg	1450	1317	0.00
54	Bg	1433	1302	0.00
55	Bg	1428	1297	0.00
56	Bg	1365	1240	0.00
57	Bg	1309	1189	0.00
58	Bg	1069	971	0.00
59	Bg	929	844	0.00
60	Bg	816	741	0.00
61	Bg	780	709	0.00
62	Bg	260	237	0.00
63	Bg	173	157	0.00
64	Bg	107	98	0.00
65	Bg	84	77	0.00
66	Bu	3218	2924	136.70
67	Bu	3158	2870	47.68
68	Bu	3158	2869	342.40
69	Bu	3149	2862	6.74
70	Bu	3142	2855	2.74
71	Bu	3138	2852	1.10
72	Bu	1637	1487	12.90
73	Bu	1628	1480	1.82
74	Bu	1617	1469	0.93
75	Bu	1610	1463	1.15
76	Bu	1609	1462	0.14
77	Bu	1547	1405	0.93
78	Bu	1539	1399	3.30
79	Bu	1507	1370	1.14
80	Bu	1430	1299	1.97
81	Bu	1337	1215	4.06
82	Bu	1199	1090	1.97
83	Bu	1132	1029	0.18
84	Bu	1107	1006	0.41
85	Bu	1048	952	0.01
86	Bu	962	875	2.00
87	Bu	509	462	0.01
88	Bu	424	385	0.13
89	Bu	259	235	0.00
90	Bu	56	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70324.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 63896.8 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 HF/TZVP

A	B	C
0.28721	0.00847	0.00836

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	-0.000	-0.764	0.000
C3	-1.402	1.370	0.000
C4	1.402	-1.370	0.000
C5	-1.402	2.897	0.000
C6	1.402	-2.897	0.000
C7	-2.803	3.505	0.000
C8	2.803	-3.505	0.000
C9	-2.795	5.031	0.000
C10	2.795	-5.031	0.000
H11	0.546	1.122	0.870
H12	0.546	1.122	-0.870
H13	-0.546	-1.122	0.870
H14	-0.546	-1.122	-0.870
H15	-1.947	1.012	-0.870
H16	-1.947	1.012	0.870
H17	1.947	-1.012	-0.870
H18	1.947	-1.012	0.870
H19	-0.857	3.257	0.871
H20	-0.857	3.257	-0.871
H21	0.857	-3.257	0.871
H22	0.857	-3.257	-0.871
H23	-3.349	3.148	-0.870
H24	-3.349	3.148	0.870
H25	3.349	-3.148	-0.870
H26	3.349	-3.148	0.870
H27	-3.804	5.430	0.000
H28	-2.285	5.419	0.877
H29	-2.285	5.419	-0.877
H30	3.804	-5.430	0.000
H31	2.285	-5.419	0.877
H32	2.285	-5.419	-0.877

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		1.5273	1.5273	2.5529	2.5529	3.9201	3.9205	5.1064	5.1011	6.4333	1.0881	1.0881	2.1475	2.1475	2.1475	2.1475	2.7752	2.7752	2.7761	2.7761	4.2017	4.2017	4.2019	4.2019	5.2221	5.2221	6.0201	5.2600	5.2600	7.2682	6.6499	6.6499
C2	1.5273		2.5529	1.5273	3.9201	2.5529	5.1064	3.9205	6.4333	5.1011	2.1475	2.1475	1.0881	1.0881	2.7752	2.7752	2.1475	2.1475	4.2017	4.2017	2.7761	2.7761	5.2221	5.2221	4.2019	4.2019	7.2682	6.6499	6.6499	6.0201	5.2600	5.2600
C3	1.5273	2.5529		3.9202	1.5272	5.1058	2.5534	6.4376	3.9169	7.6540	2.1475	2.1475	2.7752	2.7752	1.0881	1.0881	4.2009	4.2009	2.1481	2.1481	5.2215	5.2215	2.7763	2.7763	6.6132	6.6132	4.7170	4.2363	4.2363	8.5636	7.7757	7.7757
C4	2.5529	1.5273	3.9202		5.1058	1.5272	6.4376	2.5534	7.6540	3.9169	2.7752	2.7752	2.1475	2.1475	4.2009	4.2009	1.0881	1.0881	5.2215	5.2215	2.1481	2.1481	6.6132	6.6132	2.7763	2.7763	8.5636	7.7757	7.7757	4.7170	4.2363	4.2363
C5	2.5529	3.9201	1.5272	5.1058		6.4371	1.5273	7.6593	2.5482	8.9704	2.7751	2.7751	4.2007	4.2007	2.1472	2.1472	5.2206	5.2206	1.0882	1.0882	6.6128	6.6128	2.1473	2.1473	7.7373	7.7373	3.4905	2.8125	2.8125	9.8202	9.1395	9.1395
C6	3.9201	2.5529	5.1058	1.5272	6.4371		7.6593	1.5273	8.9704	2.5482	4.2007	4.2007	2.7751	2.7751	5.2206	5.2206	2.1472	2.1472	6.6128	6.6128	1.0882	1.0882	7.7373	7.7373	2.1473	2.1473	9.8202	9.1395	9.1395	3.4905	2.8125	2.8125
C7	3.9205	5.1064	2.5534	6.4376	1.5273	7.6593		8.9754	1.5262	10.2075	4.2010	4.2010	5.2211	5.2211	2.7757	2.7757	6.6123	6.6123	2.1467	2.1467	7.7373	7.7373	1.0873	1.0873	9.1025	9.1025	2.1696	2.1685	2.1685	11.1119	10.3102	10.3102
C8	5.1064	3.9205	6.4376	2.5534	7.6593	1.5273	8.9754		10.2075	1.5262	5.2211	5.2211	4.2010	4.2010	6.6123	6.6123	2.7757	2.7757	7.7373	7.7373	2.1467	2.1467	9.1025	9.1025	1.0873	1.0873	11.1119	10.3102	10.3102	2.1696	2.1685	2.1685
C9	5.1011	6.4333	3.9169	7.6540	2.5482	8.9704	1.5262	10.2075		11.5102	5.2150	5.2150	6.6088	6.6088	4.1987	4.1987	7.7305	7.7305	2.7682	2.7682	9.0980	9.0980	2.1470	2.1470	10.2660	10.2660	1.0850	1.0858	1.0858	12.3680	11.6527	11.6527
C10	6.4333	5.1011	7.6540	3.9169	8.9704	2.5482	10.2075	1.5262	11.5102		6.6088	6.6088	5.2150	5.2150	7.7305	7.7305	4.1987	4.1987	9.0980	9.0980	2.7682	2.7682	10.2660	10.2660	2.1470	2.1470	12.3680	11.6527	11.6527	1.0850	1.0858	1.0858
H11	1.0881	2.1475	2.1475	2.7752	2.7751	4.2007	4.2010	5.2211	5.2150	6.6088		1.7409	2.4955	3.0428	3.0428	2.4955	3.0902	2.5531	2.5539	3.0909	4.3898	4.7224	4.7222	4.3897	5.3961	5.1077	6.1832	5.1461	5.4346	7.3688	6.7689	6.9907
H12	1.0881	2.1475	2.1475	2.7752	2.7751	4.2007	4.2010	5.2211	5.2150	6.6088	1.7409		3.0428	2.4955	2.4955	3.0428	2.5531	3.0902	3.0909	2.5539	4.7224	4.3898	4.3897	4.7222	5.1077	5.3961	6.1832	5.4346	5.1461	7.3688	6.9907	6.7689
H13	2.1475	1.0881	2.7752	2.1475	4.2007	2.7751	5.2211	4.2010	6.6088	5.2150	2.4955	3.0428		1.7409	3.0902	2.5531	3.0428	2.4955	4.3898	4.7224	2.5539	3.0909	5.3961	5.1077	4.7222	4.3897	7.3688	6.7689	6.9907	6.1832	5.1461	5.4346
H14	2.1475	1.0881	2.7752	2.1475	4.2007	2.7751	5.2211	4.2010	6.6088	5.2150	3.0428	2.4955	1.7409		2.5531	3.0902	2.4955	3.0428	4.7224	4.3898	3.0909	2.5539	5.1077	5.3961	4.3897	4.7222	7.3688	6.9907	6.7689	6.1832	5.4346	5.1461
H15	2.1475	2.7752	1.0881	4.2009	2.1472	5.2206	2.7757	6.6123	4.1987	7.7305	3.0428	2.4955	3.0902	2.5531		1.7410	4.3891	4.7218	3.0431	2.4959	5.3956	5.1070	2.5546	3.0912	6.7343	6.9556	4.8705	4.7533	4.4205	8.6791	7.8949	7.6992
H16	2.1475	2.7752	1.0881	4.2009	2.1472	5.2206	2.7757	6.6123	4.1987	7.7305	2.4955	3.0428	2.5531	3.0902	1.7410		4.7218	4.3891	2.4959	3.0431	5.1070	5.3956	3.0912	2.5546	6.9556	6.7343	4.8705	4.4205	4.7533	8.6791	7.6992	7.8949
H17	2.7752	2.1475	4.2009	1.0881	5.2206	2.1472	6.6123	2.7757	7.7305	4.1987	3.0902	2.5531	3.0428	2.4955	4.3891	4.7218		1.7410	5.3956	5.1070	3.0431	2.4959	6.7343	6.9556	2.5546	3.0912	8.6791	7.8949	7.6992	4.8705	4.7533	4.4205
H18	2.7752	2.1475	4.2009	1.0881	5.2206	2.1472	6.6123	2.7757	7.7305	4.1987	2.5531	3.0902	2.4955	3.0428	4.7218	4.3891	1.7410		5.1070	5.3956	2.4959	3.0431	6.9556	6.7343	3.0912	2.5546	8.6791	7.6992	7.8949	4.8705	4.4205	4.7533
H19	2.7761	4.2017	2.1481	5.2215	1.0882	6.6128	2.1467	7.7373	2.7682	9.0980	2.5539	3.0909	4.3898	4.7224	3.0431	2.4959	5.3956	5.1070		1.7410	6.7348	6.9562	3.0418	2.4946	7.8569	7.6617	3.7639	2.5922	3.1260	9.8959	9.2275	9.3914
H20	2.7761	4.2017	2.1481	5.2215	1.0882	6.6128	2.1467	7.7373	2.7682	9.0980	3.0909	2.5539	4.7224	4.3898	2.4959	3.0431	5.1070	5.3956	1.7410		6.9562	6.7348	2.4946	3.0418	7.6617	7.8569	3.7639	3.1260	2.5922	9.8959	9.3914	9.2275
H21	4.2017	2.7761	5.2215	2.1481	6.6128	1.0882	7.7373	2.1467	9.0980	2.7682	4.3898	4.7224	2.5539	3.0909	5.3956	5.1070	3.0431	2.4959	6.7348	6.9562		1.7410	7.8569	7.6617	3.0418	2.4946	9.8959	9.2275	9.3914	3.7639	2.5922	3.1260
H22	4.2017	2.7761	5.2215	2.1481	6.6128	1.0882	7.7373	2.1467	9.0980	2.7682	4.7224	4.3898	3.0909	2.5539	5.1070	5.3956	2.4959	3.0431	6.9562	6.7348	1.7410		7.6617	7.8569	2.4946	3.0418	9.8959	9.3914	9.2275	3.7639	3.1260	2.5922
H23	4.2019	5.2221	2.7763	6.6132	2.1473	7.7373	1.0873	9.1025	2.1470	10.2660	4.7222	4.3897	5.3961	5.1077	2.5546	3.0912	6.7343	6.9556	3.0418	2.4946	7.8569	7.6617		1.7401	9.1918	9.3551	2.4842	3.0564	2.5081	11.2022	10.4015	10.2538
H24	4.2019	5.2221	2.7763	6.6132	2.1473	7.7373	1.0873	9.1025	2.1470	10.2660	4.3897	4.7222	5.1077	5.3961	3.0912	2.5546	6.9556	6.7343	2.4946	3.0418	7.6617	7.8569	1.7401		9.3551	9.1918	2.4842	2.5081	3.0564	11.2022	10.2538	10.4015
H25	5.2221	4.2019	6.6132	2.7763	7.7373	2.1473	9.1025	1.0873	10.2660	2.1470	5.3961	5.1077	4.7222	4.3897	6.7343	6.9556	2.5546	3.0912	7.8569	7.6617	3.0418	2.4946	9.1918	9.3551		1.7401	11.2022	10.4015	10.2538	2.4842	3.0564	2.5081
H26	5.2221	4.2019	6.6132	2.7763	7.7373	2.1473	9.1025	1.0873	10.2660	2.1470	5.1077	5.3961	4.3897	4.7222	6.9556	6.7343	3.0912	2.5546	7.6617	7.8569	2.4946	3.0418	9.3551	9.1918	1.7401		11.2022	10.2538	10.4015	2.4842	2.5081	3.0564
H27	6.0201	7.2682	4.7170	8.5636	3.4905	9.8202	2.1696	11.1119	1.0850	12.3680	6.1832	6.1832	7.3688	7.3688	4.8705	4.8705	8.6791	8.6791	3.7639	3.7639	9.8959	9.8959	2.4842	2.4842	11.2022	11.2022		1.7534	1.7534	13.2591	12.4720	12.4720
H28	5.2600	6.6499	4.2363	7.7757	2.8125	9.1395	2.1685	10.3102	1.0858	11.6527	5.1461	5.4346	6.7689	6.9907	4.7533	4.4205	7.8949	7.6992	2.5922	3.1260	9.2275	9.3914	3.0564	2.5081	10.4015	10.2538	1.7534		1.7532	12.4720	11.7632	11.8931
H29	5.2600	6.6499	4.2363	7.7757	2.8125	9.1395	2.1685	10.3102	1.0858	11.6527	5.4346	5.1461	6.9907	6.7689	4.4205	4.7533	7.6992	7.8949	3.1260	2.5922	9.3914	9.2275	2.5081	3.0564	10.2538	10.4015	1.7534	1.7532		12.4720	11.8931	11.7632
H30	7.2682	6.0201	8.5636	4.7170	9.8202	3.4905	11.1119	2.1696	12.3680	1.0850	7.3688	7.3688	6.1832	6.1832	8.6791	8.6791	4.8705	4.8705	9.8959	9.8959	3.7639	3.7639	11.2022	11.2022	2.4842	2.4842	13.2591	12.4720	12.4720		1.7534	1.7534
H31	6.6499	5.2600	7.7757	4.2363	9.1395	2.8125	10.3102	2.1685	11.6527	1.0858	6.7689	6.9907	5.1461	5.4346	7.8949	7.6992	4.7533	4.4205	9.2275	9.3914	2.5922	3.1260	10.4015	10.2538	3.0564	2.5081	12.4720	11.7632	11.8931	1.7534		1.7532
H32	6.6499	5.2600	7.7757	4.2363	9.1395	2.8125	10.3102	2.1685	11.6527	1.0858	6.9907	6.7689	5.4346	5.1461	7.6992	7.8949	4.4205	4.7533	9.3914	9.2275	3.1260	2.5922	10.2538	10.4015	2.5081	3.0564	12.4720	11.8931	11.7632	1.7534	1.7532

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.389		C1	C2	H13	109.237
C1	C2	H14	109.237		C1	C3	C5	113.395
C1	C3	H15	109.240		C1	C3	H16	109.240
C2	C1	C3	113.389		C2	C1	H11	109.237
C2	C1	H12	109.237		C2	C4	C6	113.395
C2	C4	H17	109.240		C2	C4	H18	109.240
C3	C1	H11	109.234		C3	C1	H12	109.234
C3	C5	C7	113.434		C3	C5	H19	109.284
C3	C5	H20	109.284		C4	C2	H13	109.234
C4	C2	H14	109.234		C4	C6	C8	113.434
C4	C6	H21	109.284		C4	C6	H22	109.284
C5	C3	H15	109.227		C5	C3	H16	109.227
C5	C7	C9	113.130		C5	C7	H23	109.267
C5	C7	H24	109.267		C6	C4	H17	109.227
C6	C4	H18	109.227		C6	C8	C10	113.130
C6	C8	H25	109.267		C6	C8	H26	109.267
C7	C5	H19	109.168		C7	C5	H20	109.168
C7	C9	H27	111.260		C7	C9	H28	111.118
C7	C9	H29	111.118		C8	C6	H21	109.168
C8	C6	H22	109.168		C8	C10	H30	111.260
C8	C10	H31	111.118		C8	C10	H32	111.118
C9	C7	H23	109.324		C9	C7	H24	109.324
C10	C8	H25	109.324		C10	C8	H26	109.324
H11	C1	H12	106.263		H13	C2	H14	106.263
H15	C3	H16	106.265		H17	C4	H18	106.265
H19	C5	H20	106.252		H21	C6	H22	106.252
H23	C7	H24	106.301		H25	C8	H26	106.301
H27	C9	H28	107.748		H27	C9	H29	107.748
H28	C9	H29	107.680		H30	C10	H31	107.748
H30	C10	H32	107.748		H31	C10	H32	107.680

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.129
2	C	-0.129
3	C	-0.126
4	C	-0.126
5	C	-0.128
6	C	-0.128
7	C	-0.079
8	C	-0.079
9	C	-0.266
10	C	-0.266
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.063
16	H	0.063
17	H	0.063
18	H	0.063
19	H	0.060
20	H	0.060
21	H	0.060
22	H	0.060
23	H	0.060
24	H	0.060
25	H	0.060
26	H	0.060
27	H	0.089
28	H	0.072
29	H	0.072
30	H	0.089
31	H	0.072
32	H	0.072

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 -69.829 0.299 0.000 y 0.299 -71.774 0.000 z 0.000 0.000 -67.553

Traceless   x y z x -0.165 0.299 0.000 y 0.299 -3.083 0.000 z 0.000 0.000 3.248

Polar 3z2-r2 6.497 x2-y2 1.945 xy 0.299 xz 0.000 yz 0.000

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

	x	y	z
x	16.731	-2.521	0.000
y	-2.521	19.426	0.000
z	0.000	0.000	14.615

<r²> (average value of r²) Ų

<r2>	1256.893
(<r2>)1/2	35.453