All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at G4

	hartrees
Energy at 0K	-393.963556
Energy at 298.15K	-393.948623
HF Energy	-394.373898
Nuclear repulsion energy	516.477143

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 B3LYP/6-31G(2df,p)

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	3099	2991	0.00
2	Ag	3028	2922	0.00
3	Ag	3016	2910	0.00
4	Ag	3005	2900	0.00
5	Ag	3001	2896	0.00
6	Ag	2998	2893	0.00
7	Ag	1514	1461	0.00
8	Ag	1503	1450	0.00
9	Ag	1489	1437	0.00
10	Ag	1485	1433	0.00
11	Ag	1482	1430	0.00
12	Ag	1412	1363	0.00
13	Ag	1402	1353	0.00
14	Ag	1399	1350	0.00
15	Ag	1355	1308	0.00
16	Ag	1281	1236	0.00
17	Ag	1152	1111	0.00
18	Ag	1075	1038	0.00
19	Ag	1070	1033	0.00
20	Ag	1033	997	0.00
21	Ag	1015	980	0.00
22	Ag	892	861	0.00
23	Ag	500	482	0.00
24	Ag	356	343	0.00
25	Ag	221	214	0.00
26	Ag	133	128	0.00
27	Au	3094	2986	123.69
28	Au	3065	2958	188.76
29	Au	3050	2943	5.92
30	Au	3031	2925	0.02
31	Au	3019	2914	0.05
32	Au	1500	1448	9.77
33	Au	1339	1293	0.01
34	Au	1332	1286	0.62
35	Au	1296	1251	0.09
36	Au	1229	1186	0.03
37	Au	1050	1014	0.10
38	Au	928	896	0.48
39	Au	803	775	0.68
40	Au	739	713	1.25
41	Au	732	706	6.50
42	Au	250	241	0.00
43	Au	157	152	0.00
44	Au	130	126	0.00
45	Au	56	54	0.00
46	Au	31	30	0.00
47	Bg	3094	2986	0.00
48	Bg	3058	2951	0.00
49	Bg	3040	2934	0.00
50	Bg	3024	2918	0.00
51	Bg	3018	2913	0.00
52	Bg	1500	1448	0.00
53	Bg	1340	1293	0.00
54	Bg	1328	1282	0.00
55	Bg	1321	1275	0.00
56	Bg	1263	1219	0.00
57	Bg	1209	1167	0.00
58	Bg	994	960	0.00
59	Bg	862	832	0.00
60	Bg	761	734	0.00
61	Bg	732	706	0.00
62	Bg	249	240	0.00
63	Bg	166	160	0.00
64	Bg	110	106	0.00
65	Bg	78	76	0.00
66	Bu	3099	2991	80.38
67	Bu	3028	2922	86.33
68	Bu	3018	2912	212.77
69	Bu	3011	2906	4.53
70	Bu	3000	2895	3.01
71	Bu	2998	2893	0.06
72	Bu	1517	1464	4.65
73	Bu	1509	1456	1.15
74	Bu	1496	1443	0.63
75	Bu	1485	1433	0.59
76	Bu	1482	1430	0.04
77	Bu	1413	1363	0.88
78	Bu	1403	1354	1.34
79	Bu	1384	1335	2.45
80	Bu	1319	1273	3.26
81	Bu	1239	1196	9.54
82	Bu	1114	1075	2.62
83	Bu	1075	1037	0.12
84	Bu	1050	1013	0.29
85	Bu	986	952	0.01
86	Bu	902	871	2.73
87	Bu	471	455	0.04
88	Bu	398	384	0.14
89	Bu	238	230	0.02
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66292.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 63971.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.28376	0.00840	0.00828

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.766	0.000
C2	-0.002	-0.766	0.000
C3	-1.403	1.381	0.000
C4	1.403	-1.381	0.000
C5	-1.403	2.913	0.000
C6	1.403	-2.913	0.000
C7	-2.807	3.526	0.000
C8	2.807	-3.526	0.000
C9	-2.798	5.057	0.000
C10	2.798	-5.057	0.000
H11	0.556	1.128	0.877
H12	0.556	1.128	-0.877
H13	-0.556	-1.128	0.877
H14	-0.556	-1.128	-0.877
H15	-1.957	1.018	-0.877
H16	-1.957	1.018	0.877
H17	1.957	-1.018	-0.877
H18	1.957	-1.018	0.877
H19	-0.849	3.277	0.877
H20	-0.849	3.277	-0.877
H21	0.849	-3.277	0.877
H22	0.849	-3.277	-0.877
H23	-3.360	3.162	-0.877
H24	-3.360	3.162	0.877
H25	3.360	-3.162	-0.877
H26	3.360	-3.162	0.877
H27	-3.814	5.465	0.000
H28	-2.282	5.449	0.883
H29	-2.282	5.449	-0.883
H30	3.814	-5.465	0.000
H31	2.282	-5.449	0.883
H32	2.282	-5.449	-0.883

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		1.5328	1.5327	2.5636	2.5651	3.9370	3.9377	5.1278	5.1235	6.4601	1.0990	1.0990	2.1610	2.1610	2.1608	2.1608	2.7886	2.7886	2.7918	2.7918	4.2230	4.2230	4.2203	4.2203	5.2423	5.2423	6.0528	5.2844	5.2844	7.3050	6.6795	6.6795
C2	1.5328		2.5636	1.5327	3.9370	2.5651	5.1278	3.9377	6.4601	5.1235	2.1610	2.1610	1.0990	1.0990	2.7886	2.7886	2.1608	2.1608	4.2230	4.2230	2.7918	2.7918	5.2423	5.2423	4.2203	4.2203	7.3050	6.6795	6.6795	6.0528	5.2844	5.2844
C3	1.5327	2.5636		3.9361	1.5324	5.1287	2.5642	6.4650	3.9325	7.6870	2.1612	2.1612	2.7890	2.7890	1.0991	1.0991	4.2201	4.2201	2.1613	2.1613	5.2467	5.2467	2.7884	2.7884	6.6400	6.6400	4.7431	4.2554	4.2554	8.6066	7.8105	7.8105
C4	2.5636	1.5327	3.9361		5.1287	1.5324	6.4650	2.5642	7.6870	3.9325	2.7890	2.7890	2.1612	2.1612	4.2201	4.2201	1.0991	1.0991	5.2467	5.2467	2.1613	2.1613	6.6400	6.6400	2.7884	2.7884	8.6066	7.8105	7.8105	4.7431	4.2554	4.2554
C5	2.5651	3.9370	1.5324	5.1287		6.4661	1.5327	7.6929	2.5583	9.0094	2.7916	2.7916	4.2209	4.2209	2.1605	2.1605	5.2448	5.2448	1.0992	1.0992	6.6446	6.6446	2.1593	2.1593	7.7692	7.7692	3.5111	2.8261	2.8261	9.8693	9.1807	9.1807
C6	3.9370	2.5651	5.1287	1.5324	6.4661		7.6929	1.5327	9.0094	2.5583	4.2209	4.2209	2.7916	2.7916	5.2448	5.2448	2.1605	2.1605	6.6446	6.6446	1.0992	1.0992	7.7692	7.7692	2.1593	2.1593	9.8693	9.1807	9.1807	3.5111	2.8261	2.8261
C7	3.9377	5.1278	2.5642	6.4650	1.5327	7.6929		9.0139	1.5313	10.2513	4.2230	4.2230	5.2435	5.2435	2.7895	2.7895	6.6419	6.6419	2.1605	2.1605	7.7724	7.7724	1.0982	1.0982	9.1399	9.1399	2.1849	2.1809	2.1809	11.1658	10.3554	10.3554
C8	5.1278	3.9377	6.4650	2.5642	7.6929	1.5327	9.0139		10.2513	1.5313	5.2435	5.2435	4.2230	4.2230	6.6419	6.6419	2.7895	2.7895	7.7724	7.7724	2.1605	2.1605	9.1399	9.1399	1.0982	1.0982	11.1658	10.3554	10.3554	2.1849	2.1809	2.1809
C9	5.1235	6.4601	3.9325	7.6870	2.5583	9.0094	1.5313	10.2513		11.5593	5.2403	5.2403	6.6371	6.6371	4.2179	4.2179	7.7646	7.7646	2.7820	2.7820	9.1390	9.1390	2.1619	2.1619	10.3079	10.3079	1.0946	1.0958	1.0958	12.4272	11.7036	11.7036
C10	6.4601	5.1235	7.6870	3.9325	9.0094	2.5583	10.2513	1.5313	11.5593		6.6371	6.6371	5.2403	5.2403	7.7646	7.7646	4.2179	4.2179	9.1390	9.1390	2.7820	2.7820	10.3079	10.3079	2.1619	2.1619	12.4272	11.7036	11.7036	1.0946	1.0958	1.0958
H11	1.0990	2.1610	2.1612	2.7890	2.7916	4.2209	4.2230	5.2435	5.2403	6.6371		1.7542	2.5158	3.0670	3.0670	2.5159	3.1055	2.5627	2.5673	3.1094	4.4145	4.7503	4.7490	4.4133	5.4170	5.1252	6.2193	5.1701	5.4616	7.4060	6.8000	7.0242
H12	1.0990	2.1610	2.1612	2.7890	2.7916	4.2209	4.2230	5.2435	5.2403	6.6371	1.7542		3.0670	2.5158	2.5159	3.0670	2.5627	3.1055	3.1094	2.5673	4.7503	4.4145	4.4133	4.7490	5.1252	5.4170	6.2193	5.4616	5.1701	7.4060	7.0242	6.8000
H13	2.1610	1.0990	2.7890	2.1612	4.2209	2.7916	5.2435	4.2230	6.6371	5.2403	2.5158	3.0670		1.7542	3.1055	2.5627	3.0670	2.5159	4.4145	4.7503	2.5673	3.1094	5.4170	5.1252	4.7490	4.4133	7.4060	6.8000	7.0242	6.2193	5.1701	5.4616
H14	2.1610	1.0990	2.7890	2.1612	4.2209	2.7916	5.2435	4.2230	6.6371	5.2403	3.0670	2.5158	1.7542		2.5627	3.1055	2.5159	3.0670	4.7503	4.4145	3.1094	2.5673	5.1252	5.4170	4.4133	4.7490	7.4060	7.0242	6.8000	6.2193	5.4616	5.1701
H15	2.1608	2.7886	1.0991	4.2201	2.1605	5.2448	2.7895	6.6419	4.2179	7.7646	3.0670	2.5159	3.1055	2.5627		1.7541	4.4119	4.7478	3.0671	2.5160	5.4216	5.1300	2.5626	3.1052	6.7636	6.9873	4.8982	4.7792	4.4432	8.7237	7.9306	7.7327
H16	2.1608	2.7886	1.0991	4.2201	2.1605	5.2448	2.7895	6.6419	4.2179	7.7646	2.5159	3.0670	2.5627	3.1055	1.7541		4.7478	4.4119	2.5160	3.0671	5.1300	5.4216	3.1052	2.5626	6.9873	6.7636	4.8982	4.4432	4.7792	8.7237	7.7327	7.9306
H17	2.7886	2.1608	4.2201	1.0991	5.2448	2.1605	6.6419	2.7895	7.7646	4.2179	3.1055	2.5627	3.0670	2.5159	4.4119	4.7478		1.7541	5.4216	5.1300	3.0671	2.5160	6.7636	6.9873	2.5626	3.1052	8.7237	7.9306	7.7327	4.8982	4.7792	4.4432
H18	2.7886	2.1608	4.2201	1.0991	5.2448	2.1605	6.6419	2.7895	7.7646	4.2179	2.5627	3.1055	2.5159	3.0670	4.7478	4.4119	1.7541		5.1300	5.4216	2.5160	3.0671	6.9873	6.7636	3.1052	2.5626	8.7237	7.7327	7.9306	4.8982	4.4432	4.7792
H19	2.7918	4.2230	2.1613	5.2467	1.0992	6.6446	2.1605	7.7724	2.7820	9.1390	2.5673	3.1094	4.4145	4.7503	3.0671	2.5160	5.4216	5.1300		1.7541	6.7697	6.9933	3.0652	2.5140	7.8899	7.6926	3.7883	2.6028	3.1422	9.9462	9.2707	9.4363
H20	2.7918	4.2230	2.1613	5.2467	1.0992	6.6446	2.1605	7.7724	2.7820	9.1390	3.1094	2.5673	4.7503	4.4145	2.5160	3.0671	5.1300	5.4216	1.7541		6.9933	6.7697	2.5140	3.0652	7.6926	7.8899	3.7883	3.1422	2.6028	9.9462	9.4363	9.2707
H21	4.2230	2.7918	5.2467	2.1613	6.6446	1.0992	7.7724	2.1605	9.1390	2.7820	4.4145	4.7503	2.5673	3.1094	5.4216	5.1300	3.0671	2.5160	6.7697	6.9933		1.7541	7.8899	7.6926	3.0652	2.5140	9.9462	9.2707	9.4363	3.7883	2.6028	3.1422
H22	4.2230	2.7918	5.2467	2.1613	6.6446	1.0992	7.7724	2.1605	9.1390	2.7820	4.7503	4.4145	3.1094	2.5673	5.1300	5.4216	2.5160	3.0671	6.9933	6.7697	1.7541		7.6926	7.8899	2.5140	3.0652	9.9462	9.4363	9.2707	3.7883	3.1422	2.6028
H23	4.2203	5.2423	2.7884	6.6400	2.1593	7.7692	1.0982	9.1399	2.1619	10.3079	4.7490	4.4133	5.4170	5.1252	2.5626	3.1052	6.7636	6.9873	3.0652	2.5140	7.8899	7.6926		1.7533	9.2283	9.3934	2.5052	3.0806	2.5283	11.2546	10.4447	10.2953
H24	4.2203	5.2423	2.7884	6.6400	2.1593	7.7692	1.0982	9.1399	2.1619	10.3079	4.4133	4.7490	5.1252	5.4170	3.1052	2.5626	6.9873	6.7636	2.5140	3.0652	7.6926	7.8899	1.7533		9.3934	9.2283	2.5052	2.5283	3.0806	11.2546	10.2953	10.4447
H25	5.2423	4.2203	6.6400	2.7884	7.7692	2.1593	9.1399	1.0982	10.3079	2.1619	5.4170	5.1252	4.7490	4.4133	6.7636	6.9873	2.5626	3.1052	7.8899	7.6926	3.0652	2.5140	9.2283	9.3934		1.7533	11.2546	10.4447	10.2953	2.5052	3.0806	2.5283
H26	5.2423	4.2203	6.6400	2.7884	7.7692	2.1593	9.1399	1.0982	10.3079	2.1619	5.1252	5.4170	4.4133	4.7490	6.9873	6.7636	3.1052	2.5626	7.6926	7.8899	2.5140	3.0652	9.3934	9.2283	1.7533		11.2546	10.2953	10.4447	2.5052	2.5283	3.0806
H27	6.0528	7.3050	4.7431	8.6066	3.5111	9.8693	2.1849	11.1658	1.0946	12.4272	6.2193	6.2193	7.4060	7.4060	4.8982	4.8982	8.7237	8.7237	3.7883	3.7883	9.9462	9.9462	2.5052	2.5052	11.2546	11.2546		1.7687	1.7687	13.3285	12.5324	12.5324
H28	5.2844	6.6795	4.2554	7.8105	2.8261	9.1807	2.1809	10.3554	1.0958	11.7036	5.1701	5.4616	6.8000	7.0242	4.7792	4.4432	7.9306	7.7327	2.6028	3.1422	9.2707	9.4363	3.0806	2.5283	10.4447	10.2953	1.7687		1.7668	12.5324	11.8157	11.9470
H29	5.2844	6.6795	4.2554	7.8105	2.8261	9.1807	2.1809	10.3554	1.0958	11.7036	5.4616	5.1701	7.0242	6.8000	4.4432	4.7792	7.7327	7.9306	3.1422	2.6028	9.4363	9.2707	2.5283	3.0806	10.2953	10.4447	1.7687	1.7668		12.5324	11.9470	11.8157
H30	7.3050	6.0528	8.6066	4.7431	9.8693	3.5111	11.1658	2.1849	12.4272	1.0946	7.4060	7.4060	6.2193	6.2193	8.7237	8.7237	4.8982	4.8982	9.9462	9.9462	3.7883	3.7883	11.2546	11.2546	2.5052	2.5052	13.3285	12.5324	12.5324		1.7687	1.7687
H31	6.6795	5.2844	7.8105	4.2554	9.1807	2.8261	10.3554	2.1809	11.7036	1.0958	6.8000	7.0242	5.1701	5.4616	7.9306	7.7327	4.7792	4.4432	9.2707	9.4363	2.6028	3.1422	10.4447	10.2953	3.0806	2.5283	12.5324	11.8157	11.9470	1.7687		1.7668
H32	6.6795	5.2844	7.8105	4.2554	9.1807	2.8261	10.3554	2.1809	11.7036	1.0958	7.0242	6.8000	5.4616	5.1701	7.7327	7.9306	4.4432	4.7792	9.4363	9.2707	3.1422	2.6028	10.2953	10.4447	2.5283	3.0806	12.5324	11.9470	11.8157	1.7687	1.7668

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.520		C1	C2	H13	109.255
C1	C2	H14	109.255		C1	C3	C5	113.518
C1	C3	H15	109.264		C1	C3	H16	109.264
C2	C1	C3	113.520		C2	C1	H11	109.255
C2	C1	H12	109.255		C2	C4	C6	113.518
C2	C4	H17	109.264		C2	C4	H18	109.264
C3	C1	H11	109.264		C3	C1	H12	109.264
C3	C5	C7	113.560		C3	C5	H19	109.302
C3	C5	H20	109.302		C4	C2	H13	109.264
C4	C2	H14	109.264		C4	C6	C8	113.560
C4	C6	H21	109.302		C4	C6	H22	109.302
C5	C3	H15	109.256		C5	C3	H16	109.256
C5	C7	C9	113.186		C5	C7	H23	109.208
C5	C7	H24	109.208		C6	C4	H17	109.256
C6	C4	H18	109.256		C6	C8	C10	113.186
C6	C8	H25	109.208		C6	C8	H26	109.208
C7	C5	H19	109.205		C7	C5	H20	109.205
C7	C9	H27	111.490		C7	C9	H28	111.127
C7	C9	H29	111.127		C8	C6	H21	109.205
C8	C6	H22	109.205		C8	C10	H30	111.490
C8	C10	H31	111.127		C8	C10	H32	111.127
C9	C7	H23	109.466		C9	C7	H24	109.466
C10	C8	H25	109.466		C10	C8	H26	109.466
H11	C1	H12	106.010		H13	C2	H14	106.010
H15	C3	H16	106.010		H17	C4	H18	106.010
H19	C5	H20	105.989		H21	C6	H22	105.989
H23	C7	H24	106.057		H25	C8	H26	106.057
H27	C9	H28	107.704		H27	C9	H29	107.704
H28	C9	H29	107.503		H30	C10	H31	107.704
H30	C10	H32	107.704		H31	C10	H32	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.180
2	C	-0.180
3	C	-0.177
4	C	-0.177
5	C	-0.158
6	C	-0.158
7	C	-0.162
8	C	-0.162
9	C	-0.379
10	C	-0.379
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090
15	H	0.090
16	H	0.090
17	H	0.090
18	H	0.090
19	H	0.089
20	H	0.089
21	H	0.089
22	H	0.089
23	H	0.093
24	H	0.093
25	H	0.093
26	H	0.093
27	H	0.109
28	H	0.112
29	H	0.112
30	H	0.109
31	H	0.112
32	H	0.112

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

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	1266.859
(<r2>)1/2	35.593