All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-392.948412
Energy at 298.15K	-392.972259
HF Energy	-391.504308
Nuclear repulsion energy	517.058634

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 QCISD/6-31G*

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	3134	2984	0.00
2	Ag	3058	2912	0.00
3	Ag	3049	2903	0.00
4	Ag	3038	2894	0.00
5	Ag	3036	2891	0.00
6	Ag	3032	2888	0.00
7	Ag	1564	1489	0.00
8	Ag	1553	1479	0.00
9	Ag	1544	1470	0.00
10	Ag	1542	1469	0.00
11	Ag	1539	1465	0.00
12	Ag	1467	1397	0.00
13	Ag	1465	1395	0.00
14	Ag	1449	1380	0.00
15	Ag	1389	1322	0.00
16	Ag	1305	1242	0.00
17	Ag	1188	1131	0.00
18	Ag	1110	1057	0.00
19	Ag	1108	1056	0.00
20	Ag	1068	1017	0.00
21	Ag	1054	1004	0.00
22	Ag	921	877	0.00
23	Ag	514	489	0.00
24	Ag	368	351	0.00
25	Ag	228	217	0.00
26	Ag	136	130	0.00
27	Au	3131	2982	119.14
28	Au	3101	2953	193.68
29	Au	3088	2941	3.81
30	Au	3071	2924	0.05
31	Au	3060	2914	0.08
32	Au	1549	1476	12.21
33	Au	1371	1306	0.16
34	Au	1362	1297	0.67
35	Au	1330	1267	0.17
36	Au	1266	1205	0.00
37	Au	1072	1021	0.09
38	Au	955	910	0.43
39	Au	826	787	0.63
40	Au	752	716	1.19
41	Au	738	703	5.53
42	Au	256	243	0.00
43	Au	155	148	0.00
44	Au	134	128	0.00
45	Au	50	48	0.00
46	Au	33	31	0.00
47	Bg	3131	2982	0.00
48	Bg	3095	2948	0.00
49	Bg	3079	2932	0.00
50	Bg	3064	2918	0.00
51	Bg	3059	2913	0.00
52	Bg	1549	1476	0.00
53	Bg	1372	1306	0.00
54	Bg	1357	1292	0.00
55	Bg	1351	1287	0.00
56	Bg	1297	1235	0.00
57	Bg	1248	1189	0.00
58	Bg	1020	971	0.00
59	Bg	888	845	0.00
60	Bg	779	742	0.00
61	Bg	742	706	0.00
62	Bg	255	243	0.00
63	Bg	169	161	0.00
64	Bg	105	100	0.00
65	Bg	82	78	0.00
66	Bu	3134	2984	80.63
67	Bu	3058	2912	63.59
68	Bu	3050	2904	190.70
69	Bu	3044	2899	27.27
70	Bu	3035	2890	3.35
71	Bu	3033	2888	0.11
72	Bu	1566	1492	8.68
73	Bu	1559	1484	1.35
74	Bu	1548	1474	1.27
75	Bu	1541	1468	0.84
76	Bu	1539	1465	0.04
77	Bu	1466	1396	5.36
78	Bu	1462	1393	0.13
79	Bu	1424	1356	0.90
80	Bu	1347	1283	1.19
81	Bu	1262	1202	1.45
82	Bu	1145	1091	5.13
83	Bu	1111	1058	0.25
84	Bu	1089	1037	0.31
85	Bu	1024	976	0.01
86	Bu	930	886	3.26
87	Bu	485	462	0.03
88	Bu	409	390	0.12
89	Bu	247	235	0.01
90	Bu	53	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67680.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 64451.8 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 QCISD/6-31G*

A	B	C
0.28237	0.00844	0.00833

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

Geometric Data calculated at QCISD/6-31G*

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	-1.406	1.371	0.000
C4	1.406	-1.371	0.000
C5	-1.406	2.901	0.000
C6	1.406	-2.901	0.000
C7	-2.812	3.508	0.000
C8	2.812	-3.508	0.000
C9	-2.801	5.038	0.000
C10	2.801	-5.038	0.000
H11	0.553	1.129	0.881
H12	0.553	1.129	-0.881
H13	-0.553	-1.129	0.881
H14	-0.553	-1.129	-0.881
H15	-1.959	1.007	-0.881
H16	-1.959	1.007	0.881
H17	1.959	-1.007	-0.881
H18	1.959	-1.007	0.881
H19	-0.854	3.266	0.881
H20	-0.854	3.266	-0.881
H21	0.854	-3.266	0.881
H22	0.854	-3.266	-0.881
H23	-3.363	3.143	-0.880
H24	-3.363	3.143	0.880
H25	3.363	-3.143	-0.880
H26	3.363	-3.143	0.880
H27	-3.820	5.446	0.000
H28	-2.283	5.426	0.887
H29	-2.283	5.426	-0.887
H30	3.820	-5.446	0.000
H31	2.283	-5.426	0.887
H32	2.283	-5.426	-0.887

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		1.5311	1.5310	2.5574	2.5573	3.9273	3.9277	5.1154	5.1088	6.4440	1.1016	1.1016	2.1615	2.1615	2.1614	2.1614	2.7846	2.7846	2.7851	2.7851	4.2139	4.2139	4.2115	4.2115	5.2307	5.2307	6.0417	5.2647	5.2647	7.2924	6.6582	6.6582
C2	1.5311		2.5574	1.5310	3.9273	2.5573	5.1154	3.9277	6.4440	5.1088	2.1615	2.1615	1.1016	1.1016	2.7846	2.7846	2.1614	2.1614	4.2139	4.2139	2.7851	2.7851	5.2307	5.2307	4.2115	4.2115	7.2924	6.6582	6.6582	6.0417	5.2647	5.2647
C3	1.5310	2.5574		3.9275	1.5308	5.1148	2.5579	6.4492	3.9235	7.6662	2.1614	2.1614	2.7846	2.7846	1.1016	1.1016	4.2134	4.2134	2.1617	2.1617	5.2327	5.2327	2.7829	2.7829	6.6252	6.6252	4.7369	4.2427	4.2427	8.5898	7.7839	7.7839
C4	2.5574	1.5310	3.9275		5.1148	1.5308	6.4492	2.5579	7.6662	3.9235	2.7846	2.7846	2.1614	2.1614	4.2134	4.2134	1.1016	1.1016	5.2327	5.2327	2.1617	2.1617	6.6252	6.6252	2.7829	2.7829	8.5898	7.7839	7.7839	4.7369	4.2427	4.2427
C5	2.5573	3.9273	1.5308	5.1148		6.4485	1.5309	7.6727	2.5515	8.9852	2.7845	2.7845	4.2133	4.2133	2.1612	2.1612	5.2321	5.2321	1.1017	1.1017	6.6272	6.6272	2.1591	2.1591	7.7495	7.7495	3.5075	2.8156	2.8156	9.8488	9.1510	9.1510
C6	3.9273	2.5573	5.1148	1.5308	6.4485		7.6727	1.5309	8.9852	2.5515	4.2133	4.2133	2.7845	2.7845	5.2321	5.2321	2.1612	2.1612	6.6272	6.6272	1.1017	1.1017	7.7495	7.7495	2.1591	2.1591	9.8488	9.1510	9.1510	3.5075	2.8156	2.8156
C7	3.9277	5.1154	2.5579	6.4492	1.5309	7.6727		8.9913	1.5302	10.2241	4.2135	4.2135	5.2328	5.2328	2.7853	2.7853	6.6271	6.6271	2.1607	2.1607	7.7521	7.7521	1.1006	1.1006	9.1179	9.1179	2.1851	2.1787	2.1787	11.1426	10.3224	10.3224
C8	5.1154	3.9277	6.4492	2.5579	7.6727	1.5309	8.9913		10.2241	1.5302	5.2328	5.2328	4.2135	4.2135	6.6271	6.6271	2.7853	2.7853	7.7521	7.7521	2.1607	2.1607	9.1179	9.1179	1.1006	1.1006	11.1426	10.3224	10.3224	2.1851	2.1787	2.1787
C9	5.1088	6.4440	3.9235	7.6662	2.5515	8.9852	1.5302	10.2241		11.5284	5.2250	5.2250	6.6231	6.6231	4.2112	4.2112	7.7441	7.7441	2.7763	2.7763	9.1152	9.1152	2.1635	2.1635	10.2809	10.2809	1.0974	1.0981	1.0981	12.3999	11.6672	11.6672
C10	6.4440	5.1088	7.6662	3.9235	8.9852	2.5515	10.2241	1.5302	11.5284		6.6231	6.6231	5.2250	5.2250	7.7441	7.7441	4.2112	4.2112	9.1152	9.1152	2.7763	2.7763	10.2809	10.2809	2.1635	2.1635	12.3999	11.6672	11.6672	1.0974	1.0981	1.0981
H11	1.1016	2.1615	2.1614	2.7846	2.7845	4.2133	4.2135	5.2328	5.2250	6.6231		1.7615	2.5147	3.0703	3.0702	2.5147	3.1054	2.5574	2.5579	3.1058	4.4055	4.7446	4.7422	4.4031	5.4084	5.1138	6.2074	5.1479	5.4428	7.3954	6.7798	7.0064
H12	1.1016	2.1615	2.1614	2.7846	2.7845	4.2133	4.2135	5.2328	5.2250	6.6231	1.7615		3.0703	2.5147	2.5147	3.0702	2.5574	3.1054	3.1058	2.5579	4.7446	4.4055	4.4031	4.7422	5.1138	5.4084	6.2074	5.4428	5.1479	7.3954	7.0064	6.7798
H13	2.1615	1.1016	2.7846	2.1614	4.2133	2.7845	5.2328	4.2135	6.6231	5.2250	2.5147	3.0703		1.7615	3.1054	2.5574	3.0702	2.5147	4.4055	4.7446	2.5579	3.1058	5.4084	5.1138	4.7422	4.4031	7.3954	6.7798	7.0064	6.2074	5.1479	5.4428
H14	2.1615	1.1016	2.7846	2.1614	4.2133	2.7845	5.2328	4.2135	6.6231	5.2250	3.0703	2.5147	1.7615		2.5574	3.1054	2.5147	3.0702	4.7446	4.4055	3.1058	2.5579	5.1138	5.4084	4.4031	4.7422	7.3954	7.0064	6.7798	6.2074	5.4428	5.1479
H15	2.1614	2.7846	1.1016	4.2134	2.1612	5.2321	2.7853	6.6271	4.2112	7.7441	3.0702	2.5147	3.1054	2.5574		1.7615	4.4050	4.7442	3.0704	2.5149	5.4102	5.1154	2.5563	3.1041	6.7486	6.9745	4.8939	4.7706	4.4311	8.7071	7.9054	7.7053
H16	2.1614	2.7846	1.1016	4.2134	2.1612	5.2321	2.7853	6.6271	4.2112	7.7441	2.5147	3.0702	2.5574	3.1054	1.7615		4.7442	4.4050	2.5149	3.0704	5.1154	5.4102	3.1041	2.5563	6.9745	6.7486	4.8939	4.4311	4.7706	8.7071	7.7053	7.9054
H17	2.7846	2.1614	4.2134	1.1016	5.2321	2.1612	6.6271	2.7853	7.7441	4.2112	3.1054	2.5574	3.0702	2.5147	4.4050	4.7442		1.7615	5.4102	5.1154	3.0704	2.5149	6.7486	6.9745	2.5563	3.1041	8.7071	7.9054	7.7053	4.8939	4.7706	4.4311
H18	2.7846	2.1614	4.2134	1.1016	5.2321	2.1612	6.6271	2.7853	7.7441	4.2112	2.5574	3.1054	2.5147	3.0702	4.7442	4.4050	1.7615		5.1154	5.4102	2.5149	3.0704	6.9745	6.7486	3.1041	2.5563	8.7071	7.7053	7.9054	4.8939	4.4311	4.7706
H19	2.7851	4.2139	2.1617	5.2327	1.1017	6.6272	2.1607	7.7521	2.7763	9.1152	2.5579	3.1058	4.4055	4.7446	3.0704	2.5149	5.4102	5.1154		1.7615	6.7513	6.9773	3.0678	2.5121	7.8712	7.6717	3.7851	2.5900	3.1355	9.9259	9.2405	9.4080
H20	2.7851	4.2139	2.1617	5.2327	1.1017	6.6272	2.1607	7.7521	2.7763	9.1152	3.1058	2.5579	4.7446	4.4055	2.5149	3.0704	5.1154	5.4102	1.7615		6.9773	6.7513	2.5121	3.0678	7.6717	7.8712	3.7851	3.1355	2.5900	9.9259	9.4080	9.2405
H21	4.2139	2.7851	5.2327	2.1617	6.6272	1.1017	7.7521	2.1607	9.1152	2.7763	4.4055	4.7446	2.5579	3.1058	5.4102	5.1154	3.0704	2.5149	6.7513	6.9773		1.7615	7.8712	7.6717	3.0678	2.5121	9.9259	9.2405	9.4080	3.7851	2.5900	3.1355
H22	4.2139	2.7851	5.2327	2.1617	6.6272	1.1017	7.7521	2.1607	9.1152	2.7763	4.7446	4.4055	3.1058	2.5579	5.1154	5.4102	2.5149	3.0704	6.9773	6.7513	1.7615		7.6717	7.8712	2.5121	3.0678	9.9259	9.4080	9.2405	3.7851	3.1355	2.5900
H23	4.2115	5.2307	2.7829	6.6252	2.1591	7.7495	1.1006	9.1179	2.1635	10.2809	4.7422	4.4031	5.4084	5.1138	2.5563	3.1041	6.7486	6.9745	3.0678	2.5121	7.8712	7.6717		1.7604	9.2061	9.3729	2.5079	3.0824	2.5257	11.2315	10.4126	10.2616
H24	4.2115	5.2307	2.7829	6.6252	2.1591	7.7495	1.1006	9.1179	2.1635	10.2809	4.4031	4.7422	5.1138	5.4084	3.1041	2.5563	6.9745	6.7486	2.5121	3.0678	7.6717	7.8712	1.7604		9.3729	9.2061	2.5079	2.5257	3.0824	11.2315	10.2616	10.4126
H25	5.2307	4.2115	6.6252	2.7829	7.7495	2.1591	9.1179	1.1006	10.2809	2.1635	5.4084	5.1138	4.7422	4.4031	6.7486	6.9745	2.5563	3.1041	7.8712	7.6717	3.0678	2.5121	9.2061	9.3729		1.7604	11.2315	10.4126	10.2616	2.5079	3.0824	2.5257
H26	5.2307	4.2115	6.6252	2.7829	7.7495	2.1591	9.1179	1.1006	10.2809	2.1635	5.1138	5.4084	4.4031	4.7422	6.9745	6.7486	3.1041	2.5563	7.6717	7.8712	2.5121	3.0678	9.3729	9.2061	1.7604		11.2315	10.2616	10.4126	2.5079	2.5257	3.0824
H27	6.0417	7.2924	4.7369	8.5898	3.5075	9.8488	2.1851	11.1426	1.0974	12.3999	6.2074	6.2074	7.3954	7.3954	4.8939	4.8939	8.7071	8.7071	3.7851	3.7851	9.9259	9.9259	2.5079	2.5079	11.2315	11.2315		1.7745	1.7745	13.3049	12.4995	12.4995
H28	5.2647	6.6582	4.2427	7.7839	2.8156	9.1510	2.1787	10.3224	1.0981	11.6672	5.1479	5.4428	6.7798	7.0064	4.7706	4.4311	7.9054	7.7053	2.5900	3.1355	9.2405	9.4080	3.0824	2.5257	10.4126	10.2616	1.7745		1.7733	12.4995	11.7732	11.9060
H29	5.2647	6.6582	4.2427	7.7839	2.8156	9.1510	2.1787	10.3224	1.0981	11.6672	5.4428	5.1479	7.0064	6.7798	4.4311	4.7706	7.7053	7.9054	3.1355	2.5900	9.4080	9.2405	2.5257	3.0824	10.2616	10.4126	1.7745	1.7733		12.4995	11.9060	11.7732
H30	7.2924	6.0417	8.5898	4.7369	9.8488	3.5075	11.1426	2.1851	12.3999	1.0974	7.3954	7.3954	6.2074	6.2074	8.7071	8.7071	4.8939	4.8939	9.9259	9.9259	3.7851	3.7851	11.2315	11.2315	2.5079	2.5079	13.3049	12.4995	12.4995		1.7745	1.7745
H31	6.6582	5.2647	7.7839	4.2427	9.1510	2.8156	10.3224	2.1787	11.6672	1.0981	6.7798	7.0064	5.1479	5.4428	7.9054	7.7053	4.7706	4.4311	9.2405	9.4080	2.5900	3.1355	10.4126	10.2616	3.0824	2.5257	12.4995	11.7732	11.9060	1.7745		1.7733
H32	6.6582	5.2647	7.7839	4.2427	9.1510	2.8156	10.3224	2.1787	11.6672	1.0981	7.0064	6.7798	5.4428	5.1479	7.7053	7.9054	4.4311	4.7706	9.4080	9.2405	3.1355	2.5900	10.2616	10.4126	2.5257	3.0824	12.4995	11.9060	11.7732	1.7745	1.7733

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.273		C1	C2	H13	109.289
C1	C2	H14	109.289		C1	C3	C5	113.277
C1	C3	H15	109.287		C1	C3	H16	109.287
C2	C1	C3	113.273		C2	C1	H11	109.289
C2	C1	H12	109.289		C2	C4	C6	113.277
C2	C4	H17	109.287		C2	C4	H18	109.287
C3	C1	H11	109.287		C3	C1	H12	109.287
C3	C5	C7	113.326		C3	C5	H19	109.318
C3	C5	H20	109.318		C4	C2	H13	109.287
C4	C2	H14	109.287		C4	C6	C8	113.326
C4	C6	H21	109.318		C4	C6	H22	109.318
C5	C3	H15	109.287		C5	C3	H16	109.287
C5	C7	C9	112.923		C5	C7	H23	109.176
C5	C7	H24	109.176		C6	C4	H17	109.287
C6	C4	H18	109.287		C6	C8	C10	112.923
C6	C8	H25	109.176		C6	C8	H26	109.176
C7	C5	H19	109.236		C7	C5	H20	109.236
C7	C9	H27	111.462		C7	C9	H28	110.909
C7	C9	H29	110.909		C8	C6	H21	109.236
C8	C6	H22	109.236		C8	C10	H30	111.462
C8	C10	H31	110.909		C8	C10	H32	110.909
C9	C7	H23	109.564		C9	C7	H24	109.564
C10	C8	H25	109.564		C10	C8	H26	109.564
H11	C1	H12	106.169		H13	C2	H14	106.169
H15	C3	H16	106.169		H17	C4	H18	106.169
H19	C5	H20	106.156		H21	C6	H22	106.156
H23	C7	H24	106.217		H25	C8	H26	106.217
H27	C9	H28	107.853		H27	C9	H29	107.853
H28	C9	H29	107.698		H30	C10	H31	107.853
H30	C10	H32	107.853		H31	C10	H32	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability