All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-394.374653
Energy at 298.15K	-394.398240
HF Energy	-394.374653
Nuclear repulsion energy	515.962082

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 B3LYPultrafine/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	3095	3003	0.00
2	Ag	3022	2933	0.00
3	Ag	3017	2927	0.00
4	Ag	3005	2916	0.00
5	Ag	3002	2913	0.00
6	Ag	2998	2909	0.00
7	Ag	1490	1446	0.00
8	Ag	1478	1435	0.00
9	Ag	1468	1424	0.00
10	Ag	1466	1422	0.00
11	Ag	1463	1419	0.00
12	Ag	1394	1352	0.00
13	Ag	1389	1348	0.00
14	Ag	1386	1345	0.00
15	Ag	1338	1298	0.00
16	Ag	1259	1222	0.00
17	Ag	1149	1115	0.00
18	Ag	1070	1039	0.00
19	Ag	1069	1038	0.00
20	Ag	1031	1001	0.00
21	Ag	1019	989	0.00
22	Ag	891	864	0.00
23	Ag	502	487	0.00
24	Ag	361	350	0.00
25	Ag	222	215	0.00
26	Ag	133	129	0.00
27	Au	3089	2997	147.24
28	Au	3065	2974	194.80
29	Au	3051	2961	3.46
30	Au	3033	2943	0.17
31	Au	3020	2931	0.17
32	Au	1474	1430	13.36
33	Au	1323	1284	0.13
34	Au	1315	1277	0.80
35	Au	1280	1243	0.14
36	Au	1211	1175	0.00
37	Au	1036	1005	0.07
38	Au	920	893	0.34
39	Au	796	773	0.60
40	Au	729	707	1.46
41	Au	719	698	5.37
42	Au	240	233	0.00
43	Au	147	142	0.00
44	Au	125	121	0.01
45	Au	49	48	0.01
46	Au	31	30	0.01
47	Bg	3089	2997	0.00
48	Bg	3058	2968	0.00
49	Bg	3042	2952	0.00
50	Bg	3025	2935	0.00
51	Bg	3019	2929	0.00
52	Bg	1474	1430	0.00
53	Bg	1324	1285	0.00
54	Bg	1309	1270	0.00
55	Bg	1306	1267	0.00
56	Bg	1246	1209	0.00
57	Bg	1192	1157	0.00
58	Bg	984	955	0.00
59	Bg	855	830	0.00
60	Bg	753	731	0.00
61	Bg	720	699	0.00
62	Bg	239	232	0.00
63	Bg	158	153	0.00
64	Bg	100	97	0.00
65	Bg	77	74	0.00
66	Bu	3095	3003	88.57
67	Bu	3022	2933	121.08
68	Bu	3018	2929	208.03
69	Bu	3011	2922	16.81
70	Bu	3000	2911	3.83
71	Bu	2999	2910	0.05
72	Bu	1494	1449	12.21
73	Bu	1485	1441	2.21
74	Bu	1472	1428	1.29
75	Bu	1465	1422	1.14
76	Bu	1463	1420	0.02
77	Bu	1394	1353	1.29
78	Bu	1390	1349	4.26
79	Bu	1367	1327	1.10
80	Bu	1300	1262	1.38
81	Bu	1217	1181	2.13
82	Bu	1105	1072	3.24
83	Bu	1072	1040	0.23
84	Bu	1052	1021	0.47
85	Bu	990	961	0.01
86	Bu	900	873	3.05
87	Bu	475	460	0.02
88	Bu	399	387	0.14
89	Bu	241	234	0.01
90	Bu	51	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65904.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 63953.2 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.28313	0.00839	0.00827

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	0.000
C2	-0.000	-0.766	0.000
C3	-1.404	1.381	0.000
C4	1.404	-1.381	0.000
C5	-1.404	2.913	0.000
C6	1.404	-2.913	0.000
C7	-2.808	3.528	0.000
C8	2.808	-3.528	0.000
C9	-2.800	5.060	0.000
C10	2.800	-5.060	0.000
H11	0.555	1.129	0.881
H12	0.555	1.129	-0.881
H13	-0.555	-1.129	0.881
H14	-0.555	-1.129	-0.881
H15	-1.959	1.018	-0.881
H16	-1.959	1.018	0.881
H17	1.959	-1.018	-0.881
H18	1.959	-1.018	0.881
H19	-0.849	3.277	0.881
H20	-0.849	3.277	-0.881
H21	0.849	-3.277	0.881
H22	0.849	-3.277	-0.881
H23	-3.361	3.165	-0.881
H24	-3.361	3.165	0.881
H25	3.361	-3.165	-0.881
H26	3.361	-3.165	0.881
H27	-3.821	5.466	0.000
H28	-2.283	5.454	0.888
H29	-2.283	5.454	-0.888
H30	3.821	-5.466	0.000
H31	2.283	-5.454	0.888
H32	2.283	-5.454	-0.888

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		1.5326	1.5327	2.5654	2.5654	3.9384	3.9387	5.1309	5.1257	6.4638	1.1026	1.1026	2.1626	2.1626	2.1626	2.1626	2.7922	2.7922	2.7931	2.7931	4.2245	4.2245	4.2223	4.2223	5.2465	5.2465	6.0572	5.2887	5.2887	7.3105	6.6848	6.6848
C2	1.5326		2.5654	1.5327	3.9384	2.5654	5.1309	3.9387	6.4638	5.1257	2.1626	2.1626	1.1026	1.1026	2.7922	2.7922	2.1626	2.1626	4.2245	4.2245	2.7931	2.7931	5.2465	5.2465	4.2223	4.2223	7.3105	6.6848	6.6848	6.0572	5.2887	5.2887
C3	1.5327	2.5654		3.9386	1.5324	5.1309	2.5654	6.4683	3.9347	7.6912	2.1627	2.1627	2.7923	2.7923	1.1026	1.1026	4.2237	4.2237	2.1631	2.1631	5.2488	5.2488	2.7909	2.7909	6.6443	6.6443	4.7467	4.2599	4.2599	8.6130	7.8161	7.8161
C4	2.5654	1.5327	3.9386		5.1309	1.5324	6.4683	2.5654	7.6912	3.9347	2.7923	2.7923	2.1627	2.1627	4.2237	4.2237	1.1026	1.1026	5.2488	5.2488	2.1631	2.1631	6.6443	6.6443	2.7909	2.7909	8.6130	7.8161	7.8161	4.7467	4.2599	4.2599
C5	2.5654	3.9384	1.5324	5.1309		6.4681	1.5328	7.6963	2.5603	9.0135	2.7925	2.7925	4.2236	4.2236	2.1625	2.1625	5.2479	5.2479	1.1028	1.1028	6.6464	6.6464	2.1612	2.1612	7.7734	7.7734	3.5155	2.8307	2.8307	9.8751	9.1863	9.1863
C6	3.9384	2.5654	5.1309	1.5324	6.4681		7.6963	1.5328	9.0135	2.5603	4.2236	4.2236	2.7925	2.7925	5.2479	5.2479	2.1625	2.1625	6.6464	6.6464	1.1028	1.1028	7.7734	7.7734	2.1612	2.1612	9.8751	9.1863	9.1863	3.5155	2.8307	2.8307
C7	3.9387	5.1309	2.5654	6.4683	1.5328	7.6963		9.0183	1.5317	10.2566	4.2240	4.2240	5.2479	5.2479	2.7924	2.7924	6.6458	6.6458	2.1626	2.1626	7.7757	7.7757	1.1019	1.1019	9.1449	9.1449	2.1869	2.1844	2.1844	11.1732	10.3622	10.3622
C8	5.1309	3.9387	6.4683	2.5654	7.6963	1.5328	9.0183		10.2566	1.5317	5.2479	5.2479	4.2240	4.2240	6.6458	6.6458	2.7924	2.7924	7.7757	7.7757	2.1626	2.1626	9.1449	9.1449	1.1019	1.1019	11.1732	10.3622	10.3622	2.1869	2.1844	2.1844
C9	5.1257	6.4638	3.9347	7.6912	2.5603	9.0135	1.5317	10.2566		11.5654	5.2423	5.2423	6.6420	6.6420	4.2212	4.2212	7.7692	7.7692	2.7855	2.7855	9.1430	9.1430	2.1641	2.1641	10.3139	10.3139	1.0991	1.1002	1.1002	12.4350	11.7112	11.7112
C10	6.4638	5.1257	7.6912	3.9347	9.0135	2.5603	10.2566	1.5317	11.5654		6.6420	6.6420	5.2423	5.2423	7.7692	7.7692	4.2212	4.2212	9.1430	9.1430	2.7855	2.7855	10.3139	10.3139	2.1641	2.1641	12.4350	11.7112	11.7112	1.0991	1.1002	1.1002
H11	1.1026	2.1626	2.1627	2.7923	2.7925	4.2236	4.2240	5.2479	5.2423	6.6420		1.7617	2.5165	3.0719	3.0720	2.5165	3.1120	2.5652	2.5663	3.1129	4.4160	4.7545	4.7526	4.4140	5.4234	5.1294	6.2239	5.1726	5.4666	7.4121	6.8056	7.0317
H12	1.1026	2.1626	2.1627	2.7923	2.7925	4.2236	4.2240	5.2479	5.2423	6.6420	1.7617		3.0719	2.5165	2.5165	3.0720	2.5652	3.1120	3.1129	2.5663	4.7545	4.4160	4.4140	4.7526	5.1294	5.4234	6.2239	5.4666	5.1726	7.4121	7.0317	6.8056
H13	2.1626	1.1026	2.7923	2.1627	4.2236	2.7925	5.2479	4.2240	6.6420	5.2423	2.5165	3.0719		1.7617	3.1120	2.5652	3.0720	2.5165	4.4160	4.7545	2.5663	3.1129	5.4234	5.1294	4.7526	4.4140	7.4121	6.8056	7.0317	6.2239	5.1726	5.4666
H14	2.1626	1.1026	2.7923	2.1627	4.2236	2.7925	5.2479	4.2240	6.6420	5.2423	3.0719	2.5165	1.7617		2.5652	3.1120	2.5165	3.0720	4.7545	4.4160	3.1129	2.5663	5.1294	5.4234	4.4140	4.7526	7.4121	7.0317	6.8056	6.2239	5.4666	5.1726
H15	2.1626	2.7922	1.1026	4.2237	2.1625	5.2479	2.7924	6.6458	4.2212	7.7692	3.0720	2.5165	3.1120	2.5652		1.7619	4.4152	4.7538	3.0724	2.5169	5.4256	5.1316	2.5641	3.1110	6.7676	6.9931	4.9020	4.7862	4.4474	8.7309	7.9374	7.7378
H16	2.1626	2.7922	1.1026	4.2237	2.1625	5.2479	2.7924	6.6458	4.2212	7.7692	2.5165	3.0720	2.5652	3.1120	1.7619		4.7538	4.4152	2.5169	3.0724	5.1316	5.4256	3.1110	2.5641	6.9931	6.7676	4.9020	4.4474	4.7862	8.7309	7.7378	7.9374
H17	2.7922	2.1626	4.2237	1.1026	5.2479	2.1625	6.6458	2.7924	7.7692	4.2212	3.1120	2.5652	3.0720	2.5165	4.4152	4.7538		1.7619	5.4256	5.1316	3.0724	2.5169	6.7676	6.9931	2.5641	3.1110	8.7309	7.9374	7.7378	4.9020	4.7862	4.4474
H18	2.7922	2.1626	4.2237	1.1026	5.2479	2.1625	6.6458	2.7924	7.7692	4.2212	2.5652	3.1120	2.5165	3.0720	4.7538	4.4152	1.7619		5.1316	5.4256	2.5169	3.0724	6.9931	6.7676	3.1110	2.5641	8.7309	7.7378	7.9374	4.9020	4.4474	4.7862
H19	2.7931	4.2245	2.1631	5.2488	1.1028	6.6464	2.1626	7.7757	2.7855	9.1430	2.5663	3.1129	4.4160	4.7545	3.0724	2.5169	5.4256	5.1316		1.7620	6.7706	6.9962	3.0706	2.5150	7.8948	7.6957	3.7948	2.6063	3.1498	9.9514	9.2754	9.4426
H20	2.7931	4.2245	2.1631	5.2488	1.1028	6.6464	2.1626	7.7757	2.7855	9.1430	3.1129	2.5663	4.7545	4.4160	2.5169	3.0724	5.1316	5.4256	1.7620		6.9962	6.7706	2.5150	3.0706	7.6957	7.8948	3.7948	3.1498	2.6063	9.9514	9.4426	9.2754
H21	4.2245	2.7931	5.2488	2.1631	6.6464	1.1028	7.7757	2.1626	9.1430	2.7855	4.4160	4.7545	2.5663	3.1129	5.4256	5.1316	3.0724	2.5169	6.7706	6.9962		1.7620	7.8948	7.6957	3.0706	2.5150	9.9514	9.2754	9.4426	3.7948	2.6063	3.1498
H22	4.2245	2.7931	5.2488	2.1631	6.6464	1.1028	7.7757	2.1626	9.1430	2.7855	4.7545	4.4160	3.1129	2.5663	5.1316	5.4256	2.5169	3.0724	6.9962	6.7706	1.7620		7.6957	7.8948	2.5150	3.0706	9.9514	9.4426	9.2754	3.7948	3.1498	2.6063
H23	4.2223	5.2465	2.7909	6.6443	2.1612	7.7734	1.1019	9.1449	2.1641	10.3139	4.7526	4.4140	5.4234	5.1294	2.5641	3.1110	6.7676	6.9931	3.0706	2.5150	7.8948	7.6957		1.7614	9.2334	9.3999	2.5069	3.0872	2.5305	11.2629	10.4526	10.3020
H24	4.2223	5.2465	2.7909	6.6443	2.1612	7.7734	1.1019	9.1449	2.1641	10.3139	4.4140	4.7526	5.1294	5.4234	3.1110	2.5641	6.9931	6.7676	2.5150	3.0706	7.6957	7.8948	1.7614		9.3999	9.2334	2.5069	2.5305	3.0872	11.2629	10.3020	10.4526
H25	5.2465	4.2223	6.6443	2.7909	7.7734	2.1612	9.1449	1.1019	10.3139	2.1641	5.4234	5.1294	4.7526	4.4140	6.7676	6.9931	2.5641	3.1110	7.8948	7.6957	3.0706	2.5150	9.2334	9.3999		1.7614	11.2629	10.4526	10.3020	2.5069	3.0872	2.5305
H26	5.2465	4.2223	6.6443	2.7909	7.7734	2.1612	9.1449	1.1019	10.3139	2.1641	5.1294	5.4234	4.4140	4.7526	6.9931	6.7676	3.1110	2.5641	7.6957	7.8948	2.5150	3.0706	9.3999	9.2334	1.7614		11.2629	10.3020	10.4526	2.5069	2.5305	3.0872
H27	6.0572	7.3105	4.7467	8.6130	3.5155	9.8751	2.1869	11.1732	1.0991	12.4350	6.2239	6.2239	7.4121	7.4121	4.9020	4.9020	8.7309	8.7309	3.7948	3.7948	9.9514	9.9514	2.5069	2.5069	11.2629	11.2629		1.7759	1.7759	13.3385	12.5414	12.5414
H28	5.2887	6.6848	4.2599	7.8161	2.8307	9.1863	2.1844	10.3622	1.1002	11.7112	5.1726	5.4666	6.8056	7.0317	4.7862	4.4474	7.9374	7.7378	2.6063	3.1498	9.2754	9.4426	3.0872	2.5305	10.4526	10.3020	1.7759		1.7756	12.5414	11.8242	11.9568
H29	5.2887	6.6848	4.2599	7.8161	2.8307	9.1863	2.1844	10.3622	1.1002	11.7112	5.4666	5.1726	7.0317	6.8056	4.4474	4.7862	7.7378	7.9374	3.1498	2.6063	9.4426	9.2754	2.5305	3.0872	10.3020	10.4526	1.7759	1.7756		12.5414	11.9568	11.8242
H30	7.3105	6.0572	8.6130	4.7467	9.8751	3.5155	11.1732	2.1869	12.4350	1.0991	7.4121	7.4121	6.2239	6.2239	8.7309	8.7309	4.9020	4.9020	9.9514	9.9514	3.7948	3.7948	11.2629	11.2629	2.5069	2.5069	13.3385	12.5414	12.5414		1.7759	1.7759
H31	6.6848	5.2887	7.8161	4.2599	9.1863	2.8307	10.3622	2.1844	11.7112	1.1002	6.8056	7.0317	5.1726	5.4666	7.9374	7.7378	4.7862	4.4474	9.2754	9.4426	2.6063	3.1498	10.4526	10.3020	3.0872	2.5305	12.5414	11.8242	11.9568	1.7759		1.7756
H32	6.6848	5.2887	7.8161	4.2599	9.1863	2.8307	10.3622	2.1844	11.7112	1.1002	7.0317	6.8056	5.4666	5.1726	7.7378	7.9374	4.4474	4.7862	9.4426	9.2754	3.1498	2.6063	10.3020	10.4526	2.5305	3.0872	12.5414	11.9568	11.8242	1.7759	1.7756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.636		C1	C2	H13	109.216
C1	C2	H14	109.216		C1	C3	C5	113.646
C1	C3	H15	109.210		C1	C3	H16	109.210
C2	C1	C3	113.636		C2	C1	H11	109.216
C2	C1	H12	109.216		C2	C4	C6	113.646
C2	C4	H17	109.210		C2	C4	H18	109.210
C3	C1	H11	109.221		C3	C1	H12	109.221
C3	C5	C7	113.642		C3	C5	H19	109.254
C3	C5	H20	109.254		C4	C2	H13	109.221
C4	C2	H14	109.221		C4	C6	C8	113.642
C4	C6	H21	109.254		C4	C6	H22	109.254
C5	C3	H15	109.218		C5	C3	H16	109.218
C5	C7	C9	113.331		C5	C7	H23	109.138
C5	C7	H24	109.138		C6	C4	H17	109.218
C6	C4	H18	109.218		C6	C8	C10	113.331
C6	C8	H25	109.138		C6	C8	H26	109.138
C7	C5	H19	109.186		C7	C5	H20	109.186
C7	C9	H27	111.397		C7	C9	H28	111.130
C7	C9	H29	111.130		C8	C6	H21	109.186
C8	C6	H22	109.186		C8	C10	H30	111.397
C8	C10	H31	111.130		C8	C10	H32	111.130
C9	C7	H23	109.430		C9	C7	H24	109.430
C10	C8	H25	109.430		C10	C8	H26	109.430
H11	C1	H12	106.051		H13	C2	H14	106.051
H15	C3	H16	106.061		H17	C4	H18	106.061
H19	C5	H20	106.040		H21	C6	H22	106.040
H23	C7	H24	106.120		H25	C8	H26	106.120
H27	C9	H28	107.706		H27	C9	H29	107.706
H28	C9	H29	107.592		H30	C10	H31	107.706
H30	C10	H32	107.706		H31	C10	H32	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.909
2	C	0.909
3	C	0.969
4	C	0.969
5	C	0.968
6	C	0.968
7	C	1.289
8	C	1.289
9	C	0.969
10	C	0.969
11	H	-0.535
12	H	-0.535
13	H	-0.535
14	H	-0.535
15	H	-0.555
16	H	-0.555
17	H	-0.555
18	H	-0.555
19	H	-0.544
20	H	-0.544
21	H	-0.544
22	H	-0.544
23	H	-0.485
24	H	-0.485
25	H	-0.485
26	H	-0.485
27	H	-0.284
28	H	-0.291
29	H	-0.291
30	H	-0.284
31	H	-0.291
32	H	-0.291

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 -70.460 0.165 0.000 y 0.165 -72.504 0.000 z 0.000 0.000 -68.109

Traceless   x y z x -0.153 0.165 0.000 y 0.165 -3.219 0.000 z 0.000 0.000 3.373

Polar 3z2-r2 6.745 x2-y2 2.044 xy 0.165 xz 0.000 yz 0.000

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

	x	y	z
x	19.391	-3.260	0.000
y	-3.260	23.091	0.000
z	0.000	0.000	16.145

<r²> (average value of r²) Ų

<r2>	1269.565
(<r2>)1/2	35.631