All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-69.749019
Energy at 298.15K	-69.772380
HF Energy	-69.749019
Nuclear repulsion energy	293.112417

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/CEP-31G*

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	3100	2994	0.00
2	Ag	3033	2929	0.00
3	Ag	3027	2923	0.00
4	Ag	3017	2913	0.00
5	Ag	3015	2911	0.00
6	Ag	3010	2907	0.00
7	Ag	1509	1458	0.00
8	Ag	1501	1449	0.00
9	Ag	1489	1438	0.00
10	Ag	1484	1433	0.00
11	Ag	1481	1430	0.00
12	Ag	1412	1363	0.00
13	Ag	1410	1362	0.00
14	Ag	1395	1347	0.00
15	Ag	1336	1290	0.00
16	Ag	1257	1214	0.00
17	Ag	1145	1105	0.00
18	Ag	1066	1030	0.00
19	Ag	1062	1026	0.00
20	Ag	1027	992	0.00
21	Ag	1012	977	0.00
22	Ag	884	854	0.00
23	Ag	490	474	0.00
24	Ag	350	338	0.00
25	Ag	218	210	0.00
26	Ag	130	126	0.00
27	Au	3104	2997	322.66
28	Au	3087	2981	210.64
29	Au	3067	2962	6.47
30	Au	3047	2943	0.05
31	Au	3032	2928	0.07
32	Au	1499	1448	16.14
33	Au	1332	1286	0.03
34	Au	1323	1278	0.91
35	Au	1281	1237	0.06
36	Au	1199	1158	0.17
37	Au	1037	1001	0.35
38	Au	902	871	0.82
39	Au	779	752	1.34
40	Au	715	691	2.33
41	Au	709	684	14.31
42	Au	242	234	0.01
43	Au	149	144	0.00
44	Au	125	121	0.00
45	Au	52	50	0.00
46	Au	31	30	0.01
47	Bg	3103	2997	0.00
48	Bg	3077	2971	0.00
49	Bg	3057	2952	0.00
50	Bg	3039	2935	0.00
51	Bg	3027	2923	0.00
52	Bg	1499	1448	0.00
53	Bg	1333	1287	0.00
54	Bg	1322	1277	0.00
55	Bg	1309	1264	0.00
56	Bg	1244	1201	0.00
57	Bg	1151	1111	0.00
58	Bg	972	938	0.00
59	Bg	836	807	0.00
60	Bg	737	712	0.00
61	Bg	708	683	0.00
62	Bg	242	233	0.00
63	Bg	158	152	0.00
64	Bg	103	99	0.00
65	Bg	76	73	0.00
66	Bu	3100	2994	136.73
67	Bu	3032	2928	94.39
68	Bu	3029	2925	296.76
69	Bu	3022	2918	22.32
70	Bu	3013	2910	2.77
71	Bu	3011	2907	1.00
72	Bu	1510	1458	19.41
73	Bu	1506	1454	0.63
74	Bu	1494	1443	0.35
75	Bu	1485	1434	0.41
76	Bu	1481	1431	0.05
77	Bu	1410	1362	5.85
78	Bu	1408	1360	0.08
79	Bu	1370	1323	1.38
80	Bu	1297	1252	2.46
81	Bu	1217	1175	3.87
82	Bu	1103	1065	7.18
83	Bu	1066	1030	0.24
84	Bu	1044	1008	0.35
85	Bu	985	952	0.04
86	Bu	893	862	5.78
87	Bu	463	447	0.06
88	Bu	390	377	0.19
89	Bu	234	226	0.03
90	Bu	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66088.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 63821.6 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 B3LYP/CEP-31G*

A	B	C
0.27705	0.00827	0.00815

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.774	0.000
C2	-0.002	-0.774	0.000
C3	-1.421	1.385	0.000
C4	1.421	-1.385	0.000
C5	-1.421	2.933	0.000
C6	1.421	-2.933	0.000
C7	-2.844	3.544	0.000
C8	2.844	-3.544	0.000
C9	-2.828	5.093	0.000
C10	2.828	-5.093	0.000
H11	0.557	1.139	0.886
H12	0.557	1.139	-0.886
H13	-0.557	-1.139	0.886
H14	-0.557	-1.139	-0.886
H15	-1.976	1.019	-0.886
H16	-1.976	1.019	0.886
H17	1.976	-1.019	-0.886
H18	1.976	-1.019	0.886
H19	-0.866	3.300	0.886
H20	-0.866	3.300	-0.886
H21	0.866	-3.300	0.886
H22	0.866	-3.300	-0.886
H23	-3.398	3.180	-0.886
H24	-3.398	3.180	0.886
H25	3.398	-3.180	-0.886
H26	3.398	-3.180	0.886
H27	-3.851	5.509	0.000
H28	-2.304	5.483	0.892
H29	-2.304	5.483	-0.892
H30	3.851	-5.509	0.000
H31	2.304	-5.483	0.892
H32	2.304	-5.483	-0.892

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		1.5482	1.5483	2.5836	2.5856	3.9695	3.9713	5.1695	5.1630	6.5118	1.1072	1.1072	2.1808	2.1808	2.1806	2.1806	2.8101	2.8101	2.8140	2.8140	4.2579	4.2579	4.2585	4.2585	5.2874	5.2874	6.1043	5.3184	5.3184	7.3683	6.7265	6.7265
C2	1.5482		2.5836	1.5483	3.9695	2.5856	5.1695	3.9713	6.5118	5.1630	2.1808	2.1808	1.1072	1.1072	2.8101	2.8101	2.1806	2.1806	4.2579	4.2579	2.8140	2.8140	5.2874	5.2874	4.2585	4.2585	7.3683	6.7265	6.7265	6.1043	5.3184	5.3184
C3	1.5483	2.5836		3.9683	1.5482	5.1692	2.5860	6.5179	3.9656	7.7465	2.1810	2.1810	2.8107	2.8107	1.1073	1.1073	4.2545	4.2545	2.1816	2.1816	5.2881	5.2881	2.8139	2.8139	6.6969	6.6969	4.7867	4.2859	4.2859	8.6785	7.8636	7.8636
C4	2.5836	1.5483	3.9683		5.1692	1.5482	6.5179	2.5860	7.7465	3.9656	2.8107	2.8107	2.1810	2.1810	4.2545	4.2545	1.1073	1.1073	5.2881	5.2881	2.1816	2.1816	6.6969	6.6969	2.8139	2.8139	8.6785	7.8636	7.8636	4.7867	4.2859	4.2859
C5	2.5856	3.9695	1.5482	5.1692		6.5182	1.5485	7.7552	2.5774	9.0809	2.8136	2.8136	4.2557	4.2557	2.1805	2.1805	5.2861	5.2861	1.1075	1.1075	6.6983	6.6983	2.1806	2.1806	7.8346	7.8346	3.5411	2.8420	2.8420	9.9529	9.2466	9.2466
C6	3.9695	2.5856	5.1692	1.5482	6.5182		7.7552	1.5485	9.0809	2.5774	4.2557	4.2557	2.8136	2.8136	5.2861	5.2861	2.1805	2.1805	6.6983	6.6983	1.1075	1.1075	7.8346	7.8346	2.1806	2.1806	9.9529	9.2466	9.2466	3.5411	2.8420	2.8420
C7	3.9713	5.1695	2.5860	6.5179	1.5485	7.7552		9.0881	1.5484	10.3325	4.2586	4.2586	5.2862	5.2862	2.8130	2.8130	6.6961	6.6961	2.1803	2.1803	7.8353	7.8353	1.1065	1.1065	9.2177	9.2177	2.2078	2.2012	2.2012	11.2596	10.4300	10.4300
C8	5.1695	3.9713	6.5179	2.5860	7.7552	1.5485	9.0881		10.3325	1.5484	5.2862	5.2862	4.2586	4.2586	6.6961	6.6961	2.8130	2.8130	7.8353	7.8353	2.1803	2.1803	9.2177	9.2177	1.1065	1.1065	11.2596	10.4300	10.4300	2.2078	2.2012	2.2012
C9	5.1630	6.5118	3.9656	7.7465	2.5774	9.0809	1.5484	10.3325		11.6500	5.2796	5.2796	6.6911	6.6911	4.2546	4.2546	7.8239	7.8239	2.8009	2.8009	9.2123	9.2123	2.1832	2.1832	10.3917	10.3917	1.1044	1.1054	1.1054	12.5298	11.7886	11.7886
C10	6.5118	5.1630	7.7465	3.9656	9.0809	2.5774	10.3325	1.5484	11.6500		6.6911	6.6911	5.2796	5.2796	7.8239	7.8239	4.2546	4.2546	9.2123	9.2123	2.8009	2.8009	10.3917	10.3917	2.1832	2.1832	12.5298	11.7886	11.7886	1.1044	1.1054	1.1054
H11	1.1072	2.1808	2.1810	2.8107	2.8136	4.2557	4.2586	5.2862	5.2796	6.6911		1.7719	2.5351	3.0929	3.0930	2.5352	3.1320	2.5827	2.5878	3.1362	4.4494	4.7891	4.7905	4.4509	5.4650	5.1698	6.2699	5.2016	5.4970	7.4717	6.8483	7.0752
H12	1.1072	2.1808	2.1810	2.8107	2.8136	4.2557	4.2586	5.2862	5.2796	6.6911	1.7719		3.0929	2.5351	2.5352	3.0930	2.5827	3.1320	3.1362	2.5878	4.7891	4.4494	4.4509	4.7905	5.1698	5.4650	6.2699	5.4970	5.2016	7.4717	7.0752	6.8483
H13	2.1808	1.1072	2.8107	2.1810	4.2557	2.8136	5.2862	4.2586	6.6911	5.2796	2.5351	3.0929		1.7719	3.1320	2.5827	3.0930	2.5352	4.4494	4.7891	2.5878	3.1362	5.4650	5.1698	4.7905	4.4509	7.4717	6.8483	7.0752	6.2699	5.2016	5.4970
H14	2.1808	1.1072	2.8107	2.1810	4.2557	2.8136	5.2862	4.2586	6.6911	5.2796	3.0929	2.5351	1.7719		2.5827	3.1320	2.5352	3.0930	4.7891	4.4494	3.1362	2.5878	5.1698	5.4650	4.4509	4.7905	7.4717	7.0752	6.8483	6.2699	5.4970	5.2016
H15	2.1806	2.8101	1.1073	4.2545	2.1805	5.2861	2.8130	6.6961	4.2546	7.8239	3.0930	2.5352	3.1320	2.5827		1.7718	4.4461	4.7861	3.0934	2.5359	5.4656	5.1705	2.5872	3.1356	6.8202	7.0465	4.9455	4.8157	4.4756	8.7950	7.9847	7.7843
H16	2.1806	2.8101	1.1073	4.2545	2.1805	5.2861	2.8130	6.6961	4.2546	7.8239	2.5352	3.0930	2.5827	3.1320	1.7718		4.7861	4.4461	2.5359	3.0934	5.1705	5.4656	3.1356	2.5872	7.0465	6.8202	4.9455	4.4756	4.8157	8.7950	7.7843	7.9847
H17	2.8101	2.1806	4.2545	1.1073	5.2861	2.1805	6.6961	2.8130	7.8239	4.2546	3.1320	2.5827	3.0930	2.5352	4.4461	4.7861		1.7718	5.4656	5.1705	3.0934	2.5359	6.8202	7.0465	2.5872	3.1356	8.7950	7.9847	7.7843	4.9455	4.8157	4.4756
H18	2.8101	2.1806	4.2545	1.1073	5.2861	2.1805	6.6961	2.8130	7.8239	4.2546	2.5827	3.1320	2.5352	3.0930	4.7861	4.4461	1.7718		5.1705	5.4656	2.5359	3.0934	7.0465	6.8202	3.1356	2.5872	8.7950	7.7843	7.9847	4.9455	4.4756	4.8157
H19	2.8140	4.2579	2.1816	5.2881	1.1075	6.6983	2.1803	7.8353	2.8009	9.2123	2.5878	3.1362	4.4494	4.7891	3.0934	2.5359	5.4656	5.1705		1.7715	6.8236	7.0498	3.0922	2.5345	7.9573	7.7576	3.8171	2.6138	3.1609	10.0317	9.3376	9.5053
H20	2.8140	4.2579	2.1816	5.2881	1.1075	6.6983	2.1803	7.8353	2.8009	9.2123	3.1362	2.5878	4.7891	4.4494	2.5359	3.0934	5.1705	5.4656	1.7715		7.0498	6.8236	2.5345	3.0922	7.7576	7.9573	3.8171	3.1609	2.6138	10.0317	9.5053	9.3376
H21	4.2579	2.8140	5.2881	2.1816	6.6983	1.1075	7.8353	2.1803	9.2123	2.8009	4.4494	4.7891	2.5878	3.1362	5.4656	5.1705	3.0934	2.5359	6.8236	7.0498		1.7715	7.9573	7.7576	3.0922	2.5345	10.0317	9.3376	9.5053	3.8171	2.6138	3.1609
H22	4.2579	2.8140	5.2881	2.1816	6.6983	1.1075	7.8353	2.1803	9.2123	2.8009	4.7891	4.4494	3.1362	2.5878	5.1705	5.4656	2.5359	3.0934	7.0498	6.8236	1.7715		7.7576	7.9573	2.5345	3.0922	10.0317	9.5053	9.3376	3.8171	3.1609	2.6138
H23	4.2585	5.2874	2.8139	6.6969	2.1806	7.8346	1.1065	9.2177	2.1832	10.3917	4.7905	4.4509	5.4650	5.1698	2.5872	3.1356	6.8202	7.0465	3.0922	2.5345	7.9573	7.7576		1.7715	9.3085	9.4756	2.5322	3.1078	2.5494	11.3506	10.5226	10.3715
H24	4.2585	5.2874	2.8139	6.6969	2.1806	7.8346	1.1065	9.2177	2.1832	10.3917	4.4509	4.7905	5.1698	5.4650	3.1356	2.5872	7.0465	6.8202	2.5345	3.0922	7.7576	7.9573	1.7715		9.4756	9.3085	2.5322	2.5494	3.1078	11.3506	10.3715	10.5226
H25	5.2874	4.2585	6.6969	2.8139	7.8346	2.1806	9.2177	1.1065	10.3917	2.1832	5.4650	5.1698	4.7905	4.4509	6.8202	7.0465	2.5872	3.1356	7.9573	7.7576	3.0922	2.5345	9.3085	9.4756		1.7715	11.3506	10.5226	10.3715	2.5322	3.1078	2.5494
H26	5.2874	4.2585	6.6969	2.8139	7.8346	2.1806	9.2177	1.1065	10.3917	2.1832	5.1698	5.4650	4.4509	4.7905	7.0465	6.8202	3.1356	2.5872	7.7576	7.9573	2.5345	3.0922	9.4756	9.3085	1.7715		11.3506	10.3715	10.5226	2.5322	2.5494	3.1078
H27	6.1043	7.3683	4.7867	8.6785	3.5411	9.9529	2.2078	11.2596	1.1044	12.5298	6.2699	6.2699	7.4717	7.4717	4.9455	4.9455	8.7950	8.7950	3.8171	3.8171	10.0317	10.0317	2.5322	2.5322	11.3506	11.3506		1.7856	1.7856	13.4429	12.6293	12.6293
H28	5.3184	6.7265	4.2859	7.8636	2.8420	9.2466	2.2012	10.4300	1.1054	11.7886	5.2016	5.4970	6.8483	7.0752	4.8157	4.4756	7.9847	7.7843	2.6138	3.1609	9.3376	9.5053	3.1078	2.5494	10.5226	10.3715	1.7856		1.7832	12.6293	11.8947	12.0277
H29	5.3184	6.7265	4.2859	7.8636	2.8420	9.2466	2.2012	10.4300	1.1054	11.7886	5.4970	5.2016	7.0752	6.8483	4.4756	4.8157	7.7843	7.9847	3.1609	2.6138	9.5053	9.3376	2.5494	3.1078	10.3715	10.5226	1.7856	1.7832		12.6293	12.0277	11.8947
H30	7.3683	6.1043	8.6785	4.7867	9.9529	3.5411	11.2596	2.2078	12.5298	1.1044	7.4717	7.4717	6.2699	6.2699	8.7950	8.7950	4.9455	4.9455	10.0317	10.0317	3.8171	3.8171	11.3506	11.3506	2.5322	2.5322	13.4429	12.6293	12.6293		1.7856	1.7856
H31	6.7265	5.3184	7.8636	4.2859	9.2466	2.8420	10.4300	2.2012	11.7886	1.1054	6.8483	7.0752	5.2016	5.4970	7.9847	7.7843	4.8157	4.4756	9.3376	9.5053	2.6138	3.1609	10.5226	10.3715	3.1078	2.5494	12.6293	11.8947	12.0277	1.7856		1.7832
H32	6.7265	5.3184	7.8636	4.2859	9.2466	2.8420	10.4300	2.2012	11.7886	1.1054	7.0752	6.8483	5.4970	5.2016	7.7843	7.9847	4.4756	4.8157	9.5053	9.3376	3.1609	2.6138	10.3715	10.5226	2.5494	3.1078	12.6293	12.0277	11.8947	1.7856	1.7832

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.095		C1	C2	H13	109.300
C1	C2	H14	109.300		C1	C3	C5	113.236
C1	C3	H15	109.275		C1	C3	H16	109.275
C2	C1	C3	113.095		C2	C1	H11	109.300
C2	C1	H12	109.300		C2	C4	C6	113.236
C2	C4	H17	109.275		C2	C4	H18	109.275
C3	C1	H11	109.310		C3	C1	H12	109.310
C3	C5	C7	113.246		C3	C5	H19	109.344
C3	C5	H20	109.344		C4	C2	H13	109.310
C4	C2	H14	109.310		C4	C6	C8	113.246
C4	C6	H21	109.344		C4	C6	H22	109.344
C5	C3	H15	109.272		C5	C3	H16	109.272
C5	C7	C9	112.655		C5	C7	H23	109.305
C5	C7	H24	109.305		C6	C4	H17	109.272
C6	C4	H18	109.272		C6	C8	C10	112.655
C6	C8	H25	109.305		C6	C8	H26	109.305
C7	C5	H19	109.224		C7	C5	H20	109.224
C7	C9	H27	111.566		C7	C9	H28	110.982
C7	C9	H29	110.982		C8	C6	H21	109.224
C8	C6	H22	109.224		C8	C10	H30	111.566
C8	C10	H31	110.982		C8	C10	H32	110.982
C9	C7	H23	109.511		C9	C7	H24	109.511
C10	C8	H25	109.511		C10	C8	H26	109.511
H11	C1	H12	106.300		H13	C2	H14	106.300
H15	C3	H16	106.275		H17	C4	H18	106.275
H19	C5	H20	106.218		H21	C6	H22	106.218
H23	C7	H24	106.355		H25	C8	H26	106.355
H27	C9	H28	107.804		H27	C9	H29	107.804
H28	C9	H29	107.529		H30	C10	H31	107.804
H30	C10	H32	107.804		H31	C10	H32	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.246
2	C	-0.246
3	C	-0.245
4	C	-0.245
5	C	-0.280
6	C	-0.280
7	C	-0.150
8	C	-0.150
9	C	-0.410
10	C	-0.410
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.111
16	H	0.111
17	H	0.111
18	H	0.111
19	H	0.111
20	H	0.111
21	H	0.111
22	H	0.111
23	H	0.113
24	H	0.113
25	H	0.113
26	H	0.113
27	H	0.173
28	H	0.130
29	H	0.130
30	H	0.173
31	H	0.130
32	H	0.130

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 -68.044 0.922 0.000 y 0.922 -70.544 0.000 z 0.000 0.000 -65.051

Traceless   x y z x -0.246 0.922 0.000 y 0.922 -3.997 0.000 z 0.000 0.000 4.243

Polar 3z2-r2 8.486 x2-y2 2.500 xy 0.922 xz 0.000 yz 0.000

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

	x	y	z
x	16.102	-3.468	0.000
y	-3.468	19.989	0.000
z	0.000	0.000	13.138

<r²> (average value of r²) Ų

<r2>	1007.272
(<r2>)1/2	31.738