All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-393.116794
Energy at 298.15K	-393.140593
HF Energy	-391.531971
Nuclear repulsion energy	515.224500

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 CCD/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	3147	3011	0.00
2	Ag	3060	2928	0.00
3	Ag	3055	2922	0.00
4	Ag	3044	2913	0.00
5	Ag	3043	2912	0.00
6	Ag	3039	2908	0.00
7	Ag	1511	1446	0.00
8	Ag	1503	1438	0.00
9	Ag	1492	1427	0.00
10	Ag	1490	1425	0.00
11	Ag	1486	1422	0.00
12	Ag	1443	1381	0.00
13	Ag	1431	1369	0.00
14	Ag	1418	1356	0.00
15	Ag	1359	1300	0.00
16	Ag	1275	1220	0.00
17	Ag	1172	1121	0.00
18	Ag	1106	1058	0.00
19	Ag	1104	1056	0.00
20	Ag	1057	1011	0.00
21	Ag	1051	1005	0.00
22	Ag	912	872	0.00
23	Ag	506	484	0.00
24	Ag	360	345	0.00
25	Ag	227	217	0.00
26	Ag	132	126	0.00
27	Au	3143	3007	109.83
28	Au	3113	2978	192.15
29	Au	3101	2967	2.93
30	Au	3084	2951	0.16
31	Au	3074	2941	0.16
32	Au	1499	1434	11.05
33	Au	1342	1284	0.14
34	Au	1334	1277	0.70
35	Au	1300	1244	0.14
36	Au	1232	1179	0.00
37	Au	1046	1001	0.09
38	Au	931	890	0.34
39	Au	807	772	0.47
40	Au	742	710	0.99
41	Au	736	704	3.50
42	Au	256	245	0.00
43	Au	154	148	0.00
44	Au	133	128	0.00
45	Au	50	48	0.00
46	Au	32	31	0.00
47	Bg	3143	3007	0.00
48	Bg	3108	2973	0.00
49	Bg	3093	2959	0.00
50	Bg	3078	2944	0.00
51	Bg	3073	2940	0.00
52	Bg	1499	1434	0.00
53	Bg	1343	1285	0.00
54	Bg	1328	1270	0.00
55	Bg	1324	1267	0.00
56	Bg	1266	1211	0.00
57	Bg	1214	1162	0.00
58	Bg	994	951	0.00
59	Bg	865	828	0.00
60	Bg	764	731	0.00
61	Bg	736	704	0.00
62	Bg	255	244	0.00
63	Bg	168	161	0.00
64	Bg	104	100	0.00
65	Bg	82	78	0.00
66	Bu	3147	3011	73.94
67	Bu	3060	2928	43.36
68	Bu	3055	2923	193.27
69	Bu	3049	2917	59.14
70	Bu	3041	2910	3.36
71	Bu	3040	2908	1.46
72	Bu	1513	1448	8.16
73	Bu	1508	1443	0.92
74	Bu	1497	1432	0.57
75	Bu	1489	1424	0.59
76	Bu	1486	1422	0.00
77	Bu	1439	1377	1.17
78	Bu	1426	1364	1.76
79	Bu	1395	1334	1.52
80	Bu	1318	1261	2.55
81	Bu	1232	1179	7.30
82	Bu	1126	1077	1.03
83	Bu	1106	1058	0.14
84	Bu	1086	1039	0.36
85	Bu	1021	977	0.01
86	Bu	919	879	2.24
87	Bu	477	456	0.02
88	Bu	405	388	0.10
89	Bu	240	230	0.01
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67047.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 64144.3 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 CCD/cc-pVDZ

A	B	C
0.27982	0.00840	0.00828

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.767	0.000
C2	0.000	-0.767	0.000
C3	-1.409	1.375	0.000
C4	1.409	-1.375	0.000
C5	-1.409	2.910	0.000
C6	1.409	-2.910	0.000
C7	-2.818	3.519	0.000
C8	2.818	-3.519	0.000
C9	-2.806	5.053	0.000
C10	2.806	-5.053	0.000
H11	0.556	1.133	0.887
H12	0.556	1.133	-0.887
H13	-0.556	-1.133	0.887
H14	-0.556	-1.133	-0.887
H15	-1.966	1.009	-0.887
H16	-1.966	1.009	0.887
H17	1.966	-1.009	-0.887
H18	1.966	-1.009	0.887
H19	-0.853	3.276	0.887
H20	-0.853	3.276	-0.887
H21	0.853	-3.276	0.887
H22	0.853	-3.276	-0.887
H23	-3.373	3.152	-0.886
H24	-3.373	3.152	0.886
H25	3.373	-3.152	-0.886
H26	3.373	-3.152	0.886
H27	-3.831	5.466	0.000
H28	-2.283	5.444	0.893
H29	-2.283	5.444	-0.893
H30	3.831	-5.466	0.000
H31	2.283	-5.444	0.893
H32	2.283	-5.444	-0.893

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		1.5349	1.5349	2.5648	2.5646	3.9384	3.9390	5.1303	5.1230	6.4621	1.1089	1.1089	2.1699	2.1699	2.1699	2.1699	2.7942	2.7942	2.7944	2.7944	4.2269	4.2269	4.2251	4.2251	5.2468	5.2468	6.0625	5.2805	5.2805	7.3168	6.6781	6.6781
C2	1.5349		2.5648	1.5349	3.9384	2.5646	5.1303	3.9390	6.4621	5.1230	2.1699	2.1699	1.1089	1.1089	2.7942	2.7942	2.1699	2.1699	4.2269	4.2269	2.7944	2.7944	5.2468	5.2468	4.2251	4.2251	7.3168	6.6781	6.6781	6.0625	5.2805	5.2805
C3	1.5349	2.5648		3.9386	1.5348	5.1295	2.5654	6.4678	3.9344	7.6878	2.1701	2.1701	2.7942	2.7942	1.1089	1.1089	4.2267	4.2267	2.1702	2.1702	5.2482	5.2482	2.7927	2.7927	6.6453	6.6453	4.7538	4.2564	4.2564	8.6179	7.8065	7.8065
C4	2.5648	1.5349	3.9386		5.1295	1.5348	6.4678	2.5654	7.6878	3.9344	2.7942	2.7942	2.1701	2.1701	4.2267	4.2267	1.1089	1.1089	5.2482	5.2482	2.1702	2.1702	6.6453	6.6453	2.7927	2.7927	8.6179	7.8065	7.8065	4.7538	4.2564	4.2564
C5	2.5646	3.9384	1.5348	5.1295		6.4669	1.5350	7.6949	2.5583	9.0106	2.7942	2.7942	4.2265	4.2265	2.1700	2.1700	5.2479	5.2479	1.1091	1.1091	6.6466	6.6466	2.1680	2.1680	7.7726	7.7726	3.5209	2.8254	2.8254	9.8805	9.1777	9.1777
C6	3.9384	2.5646	5.1295	1.5348	6.4669		7.6949	1.5350	9.0106	2.5583	4.2265	4.2265	2.7942	2.7942	5.2479	5.2479	2.1700	2.1700	6.6466	6.6466	1.1091	1.1091	7.7726	7.7726	2.1680	2.1680	9.8805	9.1777	9.1777	3.5209	2.8254	2.8254
C7	3.9390	5.1303	2.5654	6.4678	1.5350	7.6949		9.0175	1.5343	10.2532	4.2270	4.2270	5.2488	5.2488	2.7952	2.7952	6.6470	6.6470	2.1699	2.1699	7.7747	7.7747	1.1080	1.1080	9.1451	9.1451	2.1945	2.1884	2.1884	11.1782	10.3524	10.3524
C8	5.1303	3.9390	6.4678	2.5654	7.6949	1.5350	9.0175		10.2532	1.5343	5.2488	5.2488	4.2270	4.2270	6.6470	6.6470	2.7952	2.7952	7.7747	7.7747	2.1699	2.1699	9.1451	9.1451	1.1080	1.1080	11.1782	10.3524	10.3524	2.1945	2.1884	2.1884
C9	5.1230	6.4621	3.9344	7.6878	2.5583	9.0106	1.5343	10.2532		11.5608	5.2403	5.2403	6.6427	6.6427	4.2247	4.2247	7.7663	7.7663	2.7856	2.7856	9.1413	9.1413	2.1728	2.1728	10.3105	10.3105	1.1045	1.1058	1.1058	12.4385	11.7007	11.7007
C10	6.4621	5.1230	7.6878	3.9344	9.0106	2.5583	10.2532	1.5343	11.5608		6.6427	6.6427	5.2403	5.2403	7.7663	7.7663	4.2247	4.2247	9.1413	9.1413	2.7856	2.7856	10.3105	10.3105	2.1728	2.1728	12.4385	11.7007	11.7007	1.1045	1.1058	1.1058
H11	1.1089	2.1699	2.1701	2.7942	2.7942	4.2265	4.2270	5.2488	5.2403	6.6427		1.7734	2.5250	3.0856	3.0856	2.5251	3.1181	2.5646	2.5649	3.1183	4.4197	4.7622	4.7604	4.4179	5.4264	5.1286	6.2296	5.1623	5.4603	7.4205	6.8006	7.0295
H12	1.1089	2.1699	2.1701	2.7942	2.7942	4.2265	4.2270	5.2488	5.2403	6.6427	1.7734		3.0856	2.5250	2.5251	3.0856	2.5646	3.1181	3.1183	2.5649	4.7622	4.4197	4.4179	4.7604	5.1286	5.4264	6.2296	5.4603	5.1623	7.4205	7.0295	6.8006
H13	2.1699	1.1089	2.7942	2.1701	4.2265	2.7942	5.2488	4.2270	6.6427	5.2403	2.5250	3.0856		1.7734	3.1181	2.5646	3.0856	2.5251	4.4197	4.7622	2.5649	3.1183	5.4264	5.1286	4.7604	4.4179	7.4205	6.8006	7.0295	6.2296	5.1623	5.4603
H14	2.1699	1.1089	2.7942	2.1701	4.2265	2.7942	5.2488	4.2270	6.6427	5.2403	3.0856	2.5250	1.7734		2.5646	3.1181	2.5251	3.0856	4.7622	4.4197	3.1183	2.5649	5.1286	5.4264	4.4179	4.7604	7.4205	7.0295	6.8006	6.2296	5.4603	5.1623
H15	2.1699	2.7942	1.1089	4.2267	2.1700	5.2479	2.7952	6.6470	4.2247	7.7663	3.0856	2.5251	3.1181	2.5646		1.7735	4.4194	4.7620	3.0859	2.5254	5.4275	5.1296	2.5639	3.1172	6.7693	6.9977	4.9122	4.7892	4.4464	8.7361	7.9291	7.7269
H16	2.1699	2.7942	1.1089	4.2267	2.1700	5.2479	2.7952	6.6470	4.2247	7.7663	2.5251	3.0856	2.5646	3.1181	1.7735		4.7620	4.4194	2.5254	3.0859	5.1296	5.4275	3.1172	2.5639	6.9977	6.7693	4.9122	4.4464	4.7892	8.7361	7.7269	7.9291
H17	2.7942	2.1699	4.2267	1.1089	5.2479	2.1700	6.6470	2.7952	7.7663	4.2247	3.1181	2.5646	3.0856	2.5251	4.4194	4.7620		1.7735	5.4275	5.1296	3.0859	2.5254	6.7693	6.9977	2.5639	3.1172	8.7361	7.9291	7.7269	4.9122	4.7892	4.4464
H18	2.7942	2.1699	4.2267	1.1089	5.2479	2.1700	6.6470	2.7952	7.7663	4.2247	2.5646	3.1181	2.5251	3.0856	4.7620	4.4194	1.7735		5.1296	5.4275	2.5254	3.0859	6.9977	6.7693	3.1172	2.5639	8.7361	7.7269	7.9291	4.9122	4.4464	4.7892
H19	2.7944	4.2269	2.1702	5.2482	1.1091	6.6466	2.1699	7.7747	2.7856	9.1413	2.5649	3.1183	4.4197	4.7622	3.0859	2.5254	5.4275	5.1296		1.7735	6.7712	6.9996	3.0839	2.5233	7.8951	7.6935	3.8012	2.5973	3.1483	9.9578	9.2676	9.4369
H20	2.7944	4.2269	2.1702	5.2482	1.1091	6.6466	2.1699	7.7747	2.7856	9.1413	3.1183	2.5649	4.7622	4.4197	2.5254	3.0859	5.1296	5.4275	1.7735		6.9996	6.7712	2.5233	3.0839	7.6935	7.8951	3.8012	3.1483	2.5973	9.9578	9.4369	9.2676
H21	4.2269	2.7944	5.2482	2.1702	6.6466	1.1091	7.7747	2.1699	9.1413	2.7856	4.4197	4.7622	2.5649	3.1183	5.4275	5.1296	3.0859	2.5254	6.7712	6.9996		1.7735	7.8951	7.6935	3.0839	2.5233	9.9578	9.2676	9.4369	3.8012	2.5973	3.1483
H22	4.2269	2.7944	5.2482	2.1702	6.6466	1.1091	7.7747	2.1699	9.1413	2.7856	4.7622	4.4197	3.1183	2.5649	5.1296	5.4275	2.5254	3.0859	6.9996	6.7712	1.7735		7.6935	7.8951	2.5233	3.0839	9.9578	9.4369	9.2676	3.8012	3.1483	2.5973
H23	4.2251	5.2468	2.7927	6.6453	2.1680	7.7726	1.1080	9.1451	2.1728	10.3105	4.7604	4.4179	5.4264	5.1286	2.5639	3.1172	6.7693	6.9977	3.0839	2.5233	7.8951	7.6935		1.7724	9.2339	9.4024	2.5197	3.0992	2.5379	11.2678	10.4434	10.2908
H24	4.2251	5.2468	2.7927	6.6453	2.1680	7.7726	1.1080	9.1451	2.1728	10.3105	4.4179	4.7604	5.1286	5.4264	3.1172	2.5639	6.9977	6.7693	2.5233	3.0839	7.6935	7.8951	1.7724		9.4024	9.2339	2.5197	2.5379	3.0992	11.2678	10.2908	10.4434
H25	5.2468	4.2251	6.6453	2.7927	7.7726	2.1680	9.1451	1.1080	10.3105	2.1728	5.4264	5.1286	4.7604	4.4179	6.7693	6.9977	2.5639	3.1172	7.8951	7.6935	3.0839	2.5233	9.2339	9.4024		1.7724	11.2678	10.4434	10.2908	2.5197	3.0992	2.5379
H26	5.2468	4.2251	6.6453	2.7927	7.7726	2.1680	9.1451	1.1080	10.3105	2.1728	5.1286	5.4264	4.4179	4.7604	6.9977	6.7693	3.1172	2.5639	7.6935	7.8951	2.5233	3.0839	9.4024	9.2339	1.7724		11.2678	10.2908	10.4434	2.5197	2.5379	3.0992
H27	6.0625	7.3168	4.7538	8.6179	3.5209	9.8805	2.1945	11.1782	1.1045	12.4385	6.2296	6.2296	7.4205	7.4205	4.9122	4.9122	8.7361	8.7361	3.8012	3.8012	9.9578	9.9578	2.5197	2.5197	11.2678	11.2678		1.7865	1.7865	13.3500	12.5388	12.5388
H28	5.2805	6.6781	4.2564	7.8065	2.8254	9.1777	2.1884	10.3524	1.1058	11.7007	5.1623	5.4603	6.8006	7.0295	4.7892	4.4464	7.9291	7.7269	2.5973	3.1483	9.2676	9.4369	3.0992	2.5379	10.4434	10.2908	1.7865		1.7850	12.5388	11.8076	11.9418
H29	5.2805	6.6781	4.2564	7.8065	2.8254	9.1777	2.1884	10.3524	1.1058	11.7007	5.4603	5.1623	7.0295	6.8006	4.4464	4.7892	7.7269	7.9291	3.1483	2.5973	9.4369	9.2676	2.5379	3.0992	10.2908	10.4434	1.7865	1.7850		12.5388	11.9418	11.8076
H30	7.3168	6.0625	8.6179	4.7538	9.8805	3.5209	11.1782	2.1945	12.4385	1.1045	7.4205	7.4205	6.2296	6.2296	8.7361	8.7361	4.9122	4.9122	9.9578	9.9578	3.8012	3.8012	11.2678	11.2678	2.5197	2.5197	13.3500	12.5388	12.5388		1.7865	1.7865
H31	6.6781	5.2805	7.8065	4.2564	9.1777	2.8254	10.3524	2.1884	11.7007	1.1058	6.8006	7.0295	5.1623	5.4603	7.9291	7.7269	4.7892	4.4464	9.2676	9.4369	2.5973	3.1483	10.4434	10.2908	3.0992	2.5379	12.5388	11.8076	11.9418	1.7865		1.7850
H32	6.6781	5.2805	7.8065	4.2564	9.1777	2.8254	10.3524	2.1884	11.7007	1.1058	7.0295	6.8006	5.4603	5.1623	7.7269	7.9291	4.4464	4.7892	9.4369	9.2676	3.1483	2.5973	10.2908	10.4434	2.5379	3.0992	12.5388	11.9418	11.8076	1.7865	1.7850

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.333		C1	C2	H13	109.264
C1	C2	H14	109.264		C1	C3	C5	113.330
C1	C3	H15	109.261		C1	C3	H16	109.261
C2	C1	C3	113.333		C2	C1	H11	109.264
C2	C1	H12	109.264		C2	C4	C6	113.330
C2	C4	H17	109.261		C2	C4	H18	109.261
C3	C1	H11	109.270		C3	C1	H12	109.270
C3	C5	C7	113.379		C3	C5	H19	109.285
C3	C5	H20	109.285		C4	C2	H13	109.270
C4	C2	H14	109.270		C4	C6	C8	113.379
C4	C6	H21	109.285		C4	C6	H22	109.285
C5	C3	H15	109.274		C5	C3	H16	109.274
C5	C7	C9	112.925		C5	C7	H23	109.159
C5	C7	H24	109.159		C6	C4	H17	109.274
C6	C4	H18	109.274		C6	C8	C10	112.925
C6	C8	H25	109.159		C6	C8	H26	109.159
C7	C5	H19	109.237		C7	C5	H20	109.237
C7	C9	H27	111.493		C7	C9	H28	110.930
C7	C9	H29	110.930		C8	C6	H21	109.237
C8	C6	H22	109.237		C8	C10	H30	111.493
C8	C10	H31	110.930		C8	C10	H32	110.930
C9	C7	H23	109.577		C9	C7	H24	109.577
C10	C8	H25	109.577		C10	C8	H26	109.577
H11	C1	H12	106.191		H13	C2	H14	106.191
H15	C3	H16	106.192		H17	C4	H18	106.192
H19	C5	H20	106.165		H21	C6	H22	106.165
H23	C7	H24	106.222		H25	C8	H26	106.222
H27	C9	H28	107.847		H27	C9	H29	107.847
H28	C9	H29	107.631		H30	C10	H31	107.847
H30	C10	H32	107.847		H31	C10	H32	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability