All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-394.486995
Energy at 298.15K	-394.510718
HF Energy	-394.486995
Nuclear repulsion energy	517.552249

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/cc-pVTZ

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	3084	2981	0.00
2	Ag	3021	2920	0.00
3	Ag	3010	2910	0.00
4	Ag	3000	2899	0.00
5	Ag	2995	2895	0.00
6	Ag	2992	2892	0.00
7	Ag	1516	1465	0.00
8	Ag	1504	1454	0.00
9	Ag	1493	1443	0.00
10	Ag	1489	1439	0.00
11	Ag	1486	1436	0.00
12	Ag	1415	1368	0.00
13	Ag	1402	1355	0.00
14	Ag	1398	1351	0.00
15	Ag	1358	1313	0.00
16	Ag	1286	1243	0.00
17	Ag	1153	1115	0.00
18	Ag	1071	1035	0.00
19	Ag	1065	1030	0.00
20	Ag	1034	999	0.00
21	Ag	1010	976	0.00
22	Ag	891	861	0.00
23	Ag	502	485	0.00
24	Ag	359	347	0.00
25	Ag	221	214	0.00
26	Ag	134	130	0.00
27	Au	3079	2976	143.34
28	Au	3054	2952	186.28
29	Au	3038	2937	5.94
30	Au	3020	2919	0.03
31	Au	3008	2907	0.06
32	Au	1502	1451	13.26
33	Au	1342	1297	0.00
34	Au	1335	1290	0.79
35	Au	1298	1254	0.14
36	Au	1229	1188	0.01
37	Au	1058	1022	0.08
38	Au	932	901	0.42
39	Au	806	780	0.67
40	Au	741	716	1.25
41	Au	733	708	6.89
42	Au	246	238	0.00
43	Au	155	150	0.00
44	Au	128	123	0.00
45	Au	56	54	0.01
46	Au	31	30	0.00
47	Bg	3079	2976	0.00
48	Bg	3047	2945	0.00
49	Bg	3029	2928	0.00
50	Bg	3012	2911	0.00
51	Bg	3007	2906	0.00
52	Bg	1502	1451	0.00
53	Bg	1343	1298	0.00
54	Bg	1333	1288	0.00
55	Bg	1323	1279	0.00
56	Bg	1265	1222	0.00
57	Bg	1208	1167	0.00
58	Bg	1000	966	0.00
59	Bg	866	837	0.00
60	Bg	764	738	0.00
61	Bg	733	709	0.00
62	Bg	245	237	0.00
63	Bg	163	157	0.00
64	Bg	108	105	0.00
65	Bg	77	74	0.00
66	Bu	3084	2981	88.97
67	Bu	3021	2920	104.59
68	Bu	3013	2912	222.24
69	Bu	3006	2905	2.16
70	Bu	2994	2894	3.16
71	Bu	2992	2892	0.17
72	Bu	1519	1468	13.11
73	Bu	1510	1460	2.13
74	Bu	1498	1448	1.26
75	Bu	1489	1439	0.48
76	Bu	1486	1436	0.00
77	Bu	1416	1368	3.04
78	Bu	1403	1356	1.67
79	Bu	1385	1338	1.60
80	Bu	1324	1279	1.34
81	Bu	1247	1205	1.68
82	Bu	1116	1079	4.53
83	Bu	1070	1034	0.19
84	Bu	1044	1010	0.49
85	Bu	983	950	0.01
86	Bu	902	872	3.08
87	Bu	474	458	0.03
88	Bu	398	385	0.14
89	Bu	240	232	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66221.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 64009.2 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/cc-pVTZ

A	B	C
0.28581	0.00843	0.00831

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.765	0.000
C2	-0.002	-0.765	0.000
C3	-1.398	1.381	0.000
C4	1.398	-1.381	0.000
C5	-1.398	2.910	0.000
C6	1.398	-2.910	0.000
C7	-2.798	3.524	0.000
C8	2.798	-3.524	0.000
C9	-2.789	5.052	0.000
C10	2.789	-5.052	0.000
H11	0.555	1.124	0.875
H12	0.555	1.124	-0.875
H13	-0.555	-1.124	0.875
H14	-0.555	-1.124	-0.875
H15	-1.950	1.021	-0.874
H16	-1.950	1.021	0.874
H17	1.950	-1.021	-0.874
H18	1.950	-1.021	0.874
H19	-0.846	3.272	0.875
H20	-0.846	3.272	-0.875
H21	0.846	-3.272	0.875
H22	0.846	-3.272	-0.875
H23	-3.349	3.163	-0.874
H24	-3.349	3.163	0.874
H25	3.349	-3.163	-0.874
H26	3.349	-3.163	0.874
H27	-3.801	5.459	0.000
H28	-2.274	5.443	0.881
H29	-2.274	5.443	-0.881
H30	3.801	-5.459	0.000
H31	2.274	-5.443	0.881
H32	2.274	-5.443	-0.881

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		1.5296	1.5294	2.5595	2.5615	3.9308	3.9315	5.1199	5.1156	6.4499	1.0951	1.0951	2.1546	2.1546	2.1543	2.1543	2.7832	2.7832	2.7873	2.7873	4.2154	4.2154	4.2128	4.2128	5.2341	5.2341	6.0414	5.2764	5.2764	7.2915	6.6686	6.6686
C2	1.5296		2.5595	1.5294	3.9308	2.5615	5.1199	3.9315	6.4499	5.1156	2.1546	2.1546	1.0951	1.0951	2.7832	2.7832	2.1543	2.1543	4.2154	4.2154	2.7873	2.7873	5.2341	5.2341	4.2128	4.2128	7.2915	6.6686	6.6686	6.0414	5.2764	5.2764
C3	1.5294	2.5595		3.9294	1.5292	5.1210	2.5604	6.4549	3.9260	7.6751	2.1548	2.1548	2.7837	2.7837	1.0952	1.0952	4.2117	4.2117	2.1551	2.1551	5.2388	5.2388	2.7837	2.7837	6.6291	6.6291	4.7337	4.2478	4.2478	8.5911	7.7986	7.7986
C4	2.5595	1.5294	3.9294		5.1210	1.5292	6.4549	2.5604	7.6751	3.9260	2.7837	2.7837	2.1548	2.1548	4.2117	4.2117	1.0952	1.0952	5.2388	5.2388	2.1551	2.1551	6.6291	6.6291	2.7837	2.7837	8.5911	7.7986	7.7986	4.7337	4.2478	4.2478
C5	2.5615	3.9308	1.5292	5.1210		6.4564	1.5294	7.6814	2.5541	8.9955	2.7869	2.7869	4.2128	4.2128	2.1539	2.1539	5.2364	5.2364	1.0953	1.0953	6.6341	6.6341	2.1531	2.1531	7.7576	7.7576	3.5033	2.8212	2.8212	9.8521	9.1665	9.1665
C6	3.9308	2.5615	5.1210	1.5292	6.4564		7.6814	1.5294	8.9955	2.5541	4.2128	4.2128	2.7869	2.7869	5.2364	5.2364	2.1539	2.1539	6.6341	6.6341	1.0953	1.0953	7.7576	7.7576	2.1531	2.1531	9.8521	9.1665	9.1665	3.5033	2.8212	2.8212
C7	3.9315	5.1199	2.5604	6.4549	1.5294	7.6814		9.0001	1.5281	10.2355	4.2154	4.2154	5.2348	5.2348	2.7843	2.7843	6.6307	6.6307	2.1539	2.1539	7.7608	7.7608	1.0942	1.0942	9.1256	9.1256	2.1792	2.1752	2.1752	11.1466	10.3398	10.3398
C8	5.1199	3.9315	6.4549	2.5604	7.6814	1.5294	9.0001		10.2355	1.5281	5.2348	5.2348	4.2154	4.2154	6.6307	6.6307	2.7843	2.7843	7.7608	7.7608	2.1539	2.1539	9.1256	9.1256	1.0942	1.0942	11.1466	10.3398	10.3398	2.1792	2.1752	2.1752
C9	5.1156	6.4499	3.9260	7.6751	2.5541	8.9955	1.5281	10.2355		11.5413	5.2320	5.2320	6.6256	6.6256	4.2097	4.2097	7.7522	7.7522	2.7762	2.7762	9.1248	9.1248	2.1554	2.1554	10.2921	10.2921	1.0910	1.0921	1.0921	12.4058	11.6854	11.6854
C10	6.4499	5.1156	7.6751	3.9260	8.9955	2.5541	10.2355	1.5281	11.5413		6.6256	6.6256	5.2320	5.2320	7.7522	7.7522	4.2097	4.2097	9.1248	9.1248	2.7762	2.7762	10.2921	10.2921	2.1554	2.1554	12.4058	11.6854	11.6854	1.0910	1.0921	1.0921
H11	1.0951	2.1546	2.1548	2.7837	2.7869	4.2128	4.2154	5.2348	5.2320	6.6256		1.7491	2.5069	3.0568	3.0568	2.5070	3.0991	2.5584	2.5643	3.1040	4.4052	4.7397	4.7389	4.4045	5.4080	5.1175	6.2072	5.1628	5.4530	7.3917	6.7881	7.0113
H12	1.0951	2.1546	2.1548	2.7837	2.7869	4.2128	4.2154	5.2348	5.2320	6.6256	1.7491		3.0568	2.5069	2.5070	3.0568	2.5584	3.0991	3.1040	2.5643	4.7397	4.4052	4.4045	4.7389	5.1175	5.4080	6.2072	5.4530	5.1628	7.3917	7.0113	6.7881
H13	2.1546	1.0951	2.7837	2.1548	4.2128	2.7869	5.2348	4.2154	6.6256	5.2320	2.5069	3.0568		1.7491	3.0991	2.5584	3.0568	2.5070	4.4052	4.7397	2.5643	3.1040	5.4080	5.1175	4.7389	4.4045	7.3917	6.7881	7.0113	6.2072	5.1628	5.4530
H14	2.1546	1.0951	2.7837	2.1548	4.2128	2.7869	5.2348	4.2154	6.6256	5.2320	3.0568	2.5069	1.7491		2.5584	3.0991	2.5070	3.0568	4.7397	4.4052	3.1040	2.5643	5.1175	5.4080	4.4045	4.7389	7.3917	7.0113	6.7881	6.2072	5.4530	5.1628
H15	2.1543	2.7832	1.0952	4.2117	2.1539	5.2364	2.7843	6.6307	4.2097	7.7522	3.0568	2.5070	3.0991	2.5584		1.7489	4.4018	4.7365	3.0569	2.5071	5.4130	5.1227	2.5591	3.0993	6.7517	6.9744	4.8878	4.7688	4.4341	8.7076	7.9182	7.7212
H16	2.1543	2.7832	1.0952	4.2117	2.1539	5.2364	2.7843	6.6307	4.2097	7.7522	2.5070	3.0568	2.5584	3.0991	1.7489		4.7365	4.4018	2.5071	3.0569	5.1227	5.4130	3.0993	2.5591	6.9744	6.7517	4.8878	4.4341	4.7688	8.7076	7.7212	7.9182
H17	2.7832	2.1543	4.2117	1.0952	5.2364	2.1539	6.6307	2.7843	7.7522	4.2097	3.0991	2.5584	3.0568	2.5070	4.4018	4.7365		1.7489	5.4130	5.1227	3.0569	2.5071	6.7517	6.9744	2.5591	3.0993	8.7076	7.9182	7.7212	4.8878	4.7688	4.4341
H18	2.7832	2.1543	4.2117	1.0952	5.2364	2.1539	6.6307	2.7843	7.7522	4.2097	2.5584	3.0991	2.5070	3.0568	4.7365	4.4018	1.7489		5.1227	5.4130	2.5071	3.0569	6.9744	6.7517	3.0993	2.5591	8.7076	7.7212	7.9182	4.8878	4.4341	4.7688
H19	2.7873	4.2154	2.1551	5.2388	1.0953	6.6341	2.1539	7.7608	2.7762	9.1248	2.5643	3.1040	4.4052	4.7397	3.0569	2.5071	5.4130	5.1227		1.7491	6.7586	6.9812	3.0550	2.5052	7.8782	7.6818	3.7787	2.5986	3.1358	9.9290	9.2562	9.4211
H20	2.7873	4.2154	2.1551	5.2388	1.0953	6.6341	2.1539	7.7608	2.7762	9.1248	3.1040	2.5643	4.7397	4.4052	2.5071	3.0569	5.1227	5.4130	1.7491		6.9812	6.7586	2.5052	3.0550	7.6818	7.8782	3.7787	3.1358	2.5986	9.9290	9.4211	9.2562
H21	4.2154	2.7873	5.2388	2.1551	6.6341	1.0953	7.7608	2.1539	9.1248	2.7762	4.4052	4.7397	2.5643	3.1040	5.4130	5.1227	3.0569	2.5071	6.7586	6.9812		1.7491	7.8782	7.6818	3.0550	2.5052	9.9290	9.2562	9.4211	3.7787	2.5986	3.1358
H22	4.2154	2.7873	5.2388	2.1551	6.6341	1.0953	7.7608	2.1539	9.1248	2.7762	4.7397	4.4052	3.1040	2.5643	5.1227	5.4130	2.5071	3.0569	6.9812	6.7586	1.7491		7.6818	7.8782	2.5052	3.0550	9.9290	9.4211	9.2562	3.7787	3.1358	2.5986
H23	4.2128	5.2341	2.7837	6.6291	2.1531	7.7576	1.0942	9.1256	2.1554	10.2921	4.7389	4.4045	5.4080	5.1175	2.5591	3.0993	6.7517	6.9744	3.0550	2.5052	7.8782	7.6818		1.7479	9.2137	9.3780	2.4977	3.0708	2.5202	11.2352	10.4290	10.2803
H24	4.2128	5.2341	2.7837	6.6291	2.1531	7.7576	1.0942	9.1256	2.1554	10.2921	4.4045	4.7389	5.1175	5.4080	3.0993	2.5591	6.9744	6.7517	2.5052	3.0550	7.6818	7.8782	1.7479		9.3780	9.2137	2.4977	2.5202	3.0708	11.2352	10.2803	10.4290
H25	5.2341	4.2128	6.6291	2.7837	7.7576	2.1531	9.1256	1.0942	10.2921	2.1554	5.4080	5.1175	4.7389	4.4045	6.7517	6.9744	2.5591	3.0993	7.8782	7.6818	3.0550	2.5052	9.2137	9.3780		1.7479	11.2352	10.4290	10.2803	2.4977	3.0708	2.5202
H26	5.2341	4.2128	6.6291	2.7837	7.7576	2.1531	9.1256	1.0942	10.2921	2.1554	5.1175	5.4080	4.4045	4.7389	6.9744	6.7517	3.0993	2.5591	7.6818	7.8782	2.5052	3.0550	9.3780	9.2137	1.7479		11.2352	10.2803	10.4290	2.4977	2.5202	3.0708
H27	6.0414	7.2915	4.7337	8.5911	3.5033	9.8521	2.1792	11.1466	1.0910	12.4058	6.2072	6.2072	7.3917	7.3917	4.8878	4.8878	8.7076	8.7076	3.7787	3.7787	9.9290	9.9290	2.4977	2.4977	11.2352	11.2352		1.7625	1.7625	13.3038	12.5112	12.5112
H28	5.2764	6.6686	4.2478	7.7986	2.8212	9.1665	2.1752	10.3398	1.0921	11.6854	5.1628	5.4530	6.7881	7.0113	4.7688	4.4341	7.9182	7.7212	2.5986	3.1358	9.2562	9.4211	3.0708	2.5202	10.4290	10.2803	1.7625		1.7613	12.5112	11.7975	11.9282
H29	5.2764	6.6686	4.2478	7.7986	2.8212	9.1665	2.1752	10.3398	1.0921	11.6854	5.4530	5.1628	7.0113	6.7881	4.4341	4.7688	7.7212	7.9182	3.1358	2.5986	9.4211	9.2562	2.5202	3.0708	10.2803	10.4290	1.7625	1.7613		12.5112	11.9282	11.7975
H30	7.2915	6.0414	8.5911	4.7337	9.8521	3.5033	11.1466	2.1792	12.4058	1.0910	7.3917	7.3917	6.2072	6.2072	8.7076	8.7076	4.8878	4.8878	9.9290	9.9290	3.7787	3.7787	11.2352	11.2352	2.4977	2.4977	13.3038	12.5112	12.5112		1.7625	1.7625
H31	6.6686	5.2764	7.7986	4.2478	9.1665	2.8212	10.3398	2.1752	11.6854	1.0921	6.7881	7.0113	5.1628	5.4530	7.9182	7.7212	4.7688	4.4341	9.2562	9.4211	2.5986	3.1358	10.4290	10.2803	3.0708	2.5202	12.5112	11.7975	11.9282	1.7625		1.7613
H32	6.6686	5.2764	7.7986	4.2478	9.1665	2.8212	10.3398	2.1752	11.6854	1.0921	7.0113	6.7881	5.4530	5.1628	7.7212	7.9182	4.4341	4.7688	9.4211	9.2562	3.1358	2.5986	10.2803	10.4290	2.5202	3.0708	12.5112	11.9282	11.7975	1.7625	1.7613

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.586		C1	C2	H13	109.233
C1	C2	H14	109.233		C1	C3	C5	113.748
C1	C3	H15	109.215		C1	C3	H16	109.215
C2	C1	C3	113.586		C2	C1	H11	109.233
C2	C1	H12	109.233		C2	C4	C6	113.748
C2	C4	H17	109.215		C2	C4	H18	109.215
C3	C1	H11	109.258		C3	C1	H12	109.258
C3	C5	C7	113.678		C3	C5	H19	109.282
C3	C5	H20	109.282		C4	C2	H13	109.258
C4	C2	H14	109.258		C4	C6	C8	113.678
C4	C6	H21	109.282		C4	C6	H22	109.282
C5	C3	H15	109.202		C5	C3	H16	109.202
C5	C7	C9	113.309		C5	C7	H23	109.179
C5	C7	H24	109.179		C6	C4	H17	109.202
C6	C4	H18	109.202		C6	C8	C10	113.309
C6	C8	H25	109.179		C6	C8	H26	109.179
C7	C5	H19	109.174		C7	C5	H20	109.174
C7	C9	H27	111.529		C7	C9	H28	111.141
C7	C9	H29	111.141		C8	C6	H21	109.174
C8	C6	H22	109.174		C8	C10	H30	111.529
C8	C10	H31	111.141		C8	C10	H32	111.141
C9	C7	H23	109.452		C9	C7	H24	109.452
C10	C8	H25	109.452		C10	C8	H26	109.452
H11	C1	H12	105.994		H13	C2	H14	105.994
H15	C3	H16	105.967		H17	C4	H18	105.967
H19	C5	H20	105.962		H21	C6	H22	105.962
H23	C7	H24	106.011		H25	C8	H26	106.011
H27	C9	H28	107.674		H27	C9	H29	107.674
H28	C9	H29	107.490		H30	C10	H31	107.674
H30	C10	H32	107.674		H31	C10	H32	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.157
2	C	-0.157
3	C	-0.154
4	C	-0.154
5	C	-0.144
6	C	-0.144
7	C	-0.152
8	C	-0.152
9	C	-0.306
10	C	-0.306
11	H	0.079
12	H	0.079
13	H	0.079
14	H	0.079
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078
19	H	0.078
20	H	0.078
21	H	0.078
22	H	0.078
23	H	0.083
24	H	0.083
25	H	0.083
26	H	0.083
27	H	0.097
28	H	0.089
29	H	0.089
30	H	0.097
31	H	0.089
32	H	0.089

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 -69.927 0.208 0.000 y 0.208 -71.803 0.000 z 0.000 0.000 -67.782

Traceless   x y z x -0.135 0.208 0.000 y 0.208 -2.948 0.000 z 0.000 0.000 3.083

Polar 3z2-r2 6.165 x2-y2 1.876 xy 0.208 xz 0.000 yz 0.000

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

	x	y	z
x	18.385	-3.290	0.000
y	-3.290	22.013	0.000
z	0.000	0.000	15.432

<r²> (average value of r²) Ų

<r2>	1263.861
(<r2>)1/2	35.551