All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-390.135429
Energy at 298.15K	-390.159614
HF Energy	-389.346598
Nuclear repulsion energy	515.809212

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 CISD/3-21G*

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	3210	2999	0.00
2	Ag	3148	2942	0.00
3	Ag	3145	2939	0.00
4	Ag	3138	2932	0.00
5	Ag	3134	2929	0.00
6	Ag	3131	2925	0.00
7	Ag	1640	1532	0.00
8	Ag	1631	1524	0.00
9	Ag	1622	1515	0.00
10	Ag	1618	1512	0.00
11	Ag	1614	1508	0.00
12	Ag	1534	1433	0.00
13	Ag	1485	1388	0.00
14	Ag	1477	1380	0.00
15	Ag	1456	1360	0.00
16	Ag	1385	1294	0.00
17	Ag	1213	1133	0.00
18	Ag	1094	1023	0.00
19	Ag	1090	1019	0.00
20	Ag	1072	1001	0.00
21	Ag	1023	956	0.00
22	Ag	921	860	0.00
23	Ag	530	495	0.00
24	Ag	382	357	0.00
25	Ag	229	214	0.00
26	Ag	140	131	0.00
27	Au	3214	3003	184.92
28	Au	3201	2991	70.44
29	Au	3184	2975	1.29
30	Au	3166	2958	0.03
31	Au	3155	2948	0.03
32	Au	1635	1528	14.66
33	Au	1441	1347	0.11
34	Au	1433	1339	0.64
35	Au	1397	1306	0.07
36	Au	1322	1236	0.10
37	Au	1144	1069	0.24
38	Au	1009	943	0.83
39	Au	866	810	1.11
40	Au	784	732	2.04
41	Au	765	715	9.47
42	Au	258	241	0.00
43	Au	163	152	0.00
44	Au	137	128	0.00
45	Au	57	53	0.00
46	Au	32	30	0.00
47	Bg	3214	3003	0.00
48	Bg	3193	2983	0.00
49	Bg	3175	2966	0.00
50	Bg	3159	2952	0.00
51	Bg	3153	2947	0.00
52	Bg	1635	1528	0.00
53	Bg	1442	1348	0.00
54	Bg	1426	1333	0.00
55	Bg	1422	1329	0.00
56	Bg	1361	1272	0.00
57	Bg	1296	1211	0.00
58	Bg	1082	1011	0.00
59	Bg	934	873	0.00
60	Bg	815	761	0.00
61	Bg	770	720	0.00
62	Bg	257	240	0.00
63	Bg	174	163	0.00
64	Bg	114	106	0.00
65	Bg	82	77	0.00
66	Bu	3210	2999	75.53
67	Bu	3149	2942	159.97
68	Bu	3145	2938	53.71
69	Bu	3143	2936	12.25
70	Bu	3133	2928	1.76
71	Bu	3131	2925	0.00
72	Bu	1641	1533	18.18
73	Bu	1636	1529	1.75
74	Bu	1626	1520	0.85
75	Bu	1618	1512	0.10
76	Bu	1614	1508	0.01
77	Bu	1534	1433	8.43
78	Bu	1484	1386	0.71
79	Bu	1476	1380	1.45
80	Bu	1424	1330	0.16
81	Bu	1340	1252	1.77
82	Bu	1183	1105	16.98
83	Bu	1092	1020	0.10
84	Bu	1062	993	0.23
85	Bu	1001	936	0.29
86	Bu	937	876	3.30
87	Bu	503	470	0.07
88	Bu	416	389	0.15
89	Bu	255	238	0.04
90	Bu	54	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 69965.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 65375.3 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 CISD/3-21G*

A	B	C
0.28024	0.00839	0.00827

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

Geometric Data calculated at CISD/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.771	0.000
C2	0.000	-0.771	0.000
C3	-1.425	1.364	0.000
C4	1.425	-1.364	0.000
C5	-1.425	2.907	0.000
C6	1.425	-2.907	0.000
C7	-2.848	3.501	0.000
C8	2.848	-3.501	0.000
C9	-2.834	5.045	0.000
C10	2.834	-5.045	0.000
H11	0.539	1.131	0.880
H12	0.539	1.131	-0.880
H13	-0.539	-1.131	0.880
H14	-0.539	-1.131	-0.880
H15	-1.963	1.004	-0.880
H16	-1.963	1.004	0.880
H17	1.963	-1.004	-0.880
H18	1.963	-1.004	0.880
H19	-0.886	3.266	0.880
H20	-0.886	3.266	-0.880
H21	0.886	-3.266	0.880
H22	0.886	-3.266	-0.880
H23	-3.385	3.140	-0.879
H24	-3.385	3.140	0.879
H25	3.385	-3.140	-0.879
H26	3.385	-3.140	0.879
H27	-3.846	5.447	0.000
H28	-2.316	5.420	0.883
H29	-2.316	5.420	-0.883
H30	3.846	-5.447	0.000
H31	2.316	-5.420	0.883
H32	2.316	-5.420	-0.883

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		1.5428	1.5428	2.5670	2.5668	3.9443	3.9450	5.1349	5.1273	6.4696	1.0924	1.0924	2.1638	2.1638	2.1638	2.1638	2.7897	2.7897	2.7899	2.7899	4.2264	4.2264	4.2241	4.2241	5.2473	5.2473	6.0541	5.2681	5.2681	7.3116	6.6691	6.6691
C2	1.5428		2.5670	1.5428	3.9443	2.5668	5.1349	3.9450	6.4696	5.1273	2.1638	2.1638	1.0924	1.0924	2.7897	2.7897	2.1638	2.1638	4.2264	4.2264	2.7899	2.7899	5.2473	5.2473	4.2241	4.2241	7.3116	6.6691	6.6691	6.0541	5.2681	5.2681
C3	1.5428	2.5670		3.9445	1.5426	5.1338	2.5678	6.4750	3.9411	7.6944	2.1639	2.1639	2.7897	2.7897	1.0924	1.0924	4.2262	4.2262	2.1641	2.1641	5.2490	5.2490	2.7878	2.7878	6.6479	6.6479	4.7469	4.2455	4.2455	8.6121	7.7971	7.7971
C4	2.5670	1.5428	3.9445		5.1338	1.5426	6.4750	2.5678	7.6944	3.9411	2.7897	2.7897	2.1639	2.1639	4.2262	4.2262	1.0924	1.0924	5.2490	5.2490	2.1641	2.1641	6.6479	6.6479	2.7878	2.7878	8.6121	7.7971	7.7971	4.7469	4.2455	4.2455
C5	2.5668	3.9443	1.5426	5.1338		6.4739	1.5427	7.7016	2.5606	9.0197	2.7896	2.7896	4.2260	4.2260	2.1639	2.1639	5.2486	5.2486	1.0924	1.0924	6.6497	6.6497	2.1614	2.1614	7.7763	7.7763	3.5096	2.8091	2.8091	9.8772	9.1708	9.1708
C6	3.9443	2.5668	5.1338	1.5426	6.4739		7.7016	1.5427	9.0197	2.5606	4.2260	4.2260	2.7896	2.7896	5.2486	5.2486	2.1639	2.1639	6.6497	6.6497	1.0924	1.0924	7.7763	7.7763	2.1614	2.1614	9.8772	9.1708	9.1708	3.5096	2.8091	2.8091
C7	3.9450	5.1349	2.5678	6.4750	1.5427	7.7016		9.0266	1.5436	10.2622	4.2265	4.2265	5.2499	5.2499	2.7911	2.7911	6.6501	6.6501	2.1632	2.1632	7.7792	7.7792	1.0914	1.0914	9.1507	9.1507	2.1867	2.1781	2.1781	11.1749	10.3457	10.3457
C8	5.1349	3.9450	6.4750	2.5678	7.7016	1.5427	9.0266		10.2622	1.5436	5.2499	5.2499	4.2265	4.2265	6.6501	6.6501	2.7911	2.7911	7.7792	7.7792	2.1632	2.1632	9.1507	9.1507	1.0914	1.0914	11.1749	10.3457	10.3457	2.1867	2.1781	2.1781
C9	5.1273	6.4696	3.9411	7.6944	2.5606	9.0197	1.5436	10.2622		11.5720	5.2407	5.2407	6.6465	6.6465	4.2254	4.2254	7.7702	7.7702	2.7802	2.7802	9.1478	9.1478	2.1688	2.1688	10.3169	10.3169	1.0896	1.0901	1.0901	12.4374	11.6964	11.6964
C10	6.4696	5.1273	7.6944	3.9411	9.0197	2.5606	10.2622	1.5436	11.5720		6.6465	6.6465	5.2407	5.2407	7.7702	7.7702	4.2254	4.2254	9.1478	9.1478	2.7802	2.7802	10.3169	10.3169	2.1688	2.1688	12.4374	11.6964	11.6964	1.0896	1.0901	1.0901
H11	1.0924	2.1638	2.1639	2.7897	2.7896	4.2260	4.2265	5.2499	5.2407	6.6465		1.7594	2.5050	3.0611	3.0612	2.5051	3.1119	2.5668	2.5672	3.1121	4.4109	4.7488	4.7464	4.4086	5.4255	5.1327	6.2153	5.1524	5.4456	7.4146	6.7875	7.0127
H12	1.0924	2.1638	2.1639	2.7897	2.7896	4.2260	4.2265	5.2499	5.2407	6.6465	1.7594		3.0611	2.5050	2.5051	3.0612	2.5668	3.1119	3.1121	2.5672	4.7488	4.4109	4.4086	4.7464	5.1327	5.4255	6.2153	5.4456	5.1524	7.4146	7.0127	6.7875
H13	2.1638	1.0924	2.7897	2.1639	4.2260	2.7896	5.2499	4.2265	6.6465	5.2407	2.5050	3.0611		1.7594	3.1119	2.5668	3.0612	2.5051	4.4109	4.7488	2.5672	3.1121	5.4255	5.1327	4.7464	4.4086	7.4146	6.7875	7.0127	6.2153	5.1524	5.4456
H14	2.1638	1.0924	2.7897	2.1639	4.2260	2.7896	5.2499	4.2265	6.6465	5.2407	3.0611	2.5050	1.7594		2.5668	3.1119	2.5051	3.0612	4.7488	4.4109	3.1121	2.5672	5.1327	5.4255	4.4086	4.7464	7.4146	7.0127	6.7875	6.2153	5.4456	5.1524
H15	2.1638	2.7897	1.0924	4.2262	2.1639	5.2486	2.7911	6.6501	4.2254	7.7702	3.0612	2.5051	3.1119	2.5668		1.7593	4.4106	4.7486	3.0614	2.5055	5.4270	5.1340	2.5658	3.1106	6.7665	6.9913	4.9044	4.7673	4.4295	8.7260	7.9179	7.7192
H16	2.1638	2.7897	1.0924	4.2262	2.1639	5.2486	2.7911	6.6501	4.2254	7.7702	2.5051	3.0612	2.5668	3.1119	1.7593		4.7486	4.4106	2.5055	3.0614	5.1340	5.4270	3.1106	2.5658	6.9913	6.7665	4.9044	4.4295	4.7673	8.7260	7.7192	7.9179
H17	2.7897	2.1638	4.2262	1.0924	5.2486	2.1639	6.6501	2.7911	7.7702	4.2254	3.1119	2.5668	3.0612	2.5051	4.4106	4.7486		1.7593	5.4270	5.1340	3.0614	2.5055	6.7665	6.9913	2.5658	3.1106	8.7260	7.9179	7.7192	4.9044	4.7673	4.4295
H18	2.7897	2.1638	4.2262	1.0924	5.2486	2.1639	6.6501	2.7911	7.7702	4.2254	2.5668	3.1119	2.5051	3.0612	4.7486	4.4106	1.7593		5.1340	5.4270	2.5055	3.0614	6.9913	6.7665	3.1106	2.5658	8.7260	7.7192	7.9179	4.9044	4.4295	4.7673
H19	2.7899	4.2264	2.1641	5.2490	1.0924	6.6497	2.1632	7.7792	2.7802	9.1478	2.5672	3.1121	4.4109	4.7488	3.0614	2.5055	5.4270	5.1340		1.7591	6.7689	6.9937	3.0587	2.5028	7.8980	7.6998	3.7805	2.5852	3.1289	9.9542	9.2577	9.4240
H20	2.7899	4.2264	2.1641	5.2490	1.0924	6.6497	2.1632	7.7792	2.7802	9.1478	3.1121	2.5672	4.7488	4.4109	2.5055	3.0614	5.1340	5.4270	1.7591		6.9937	6.7689	2.5028	3.0587	7.6998	7.8980	3.7805	3.1289	2.5852	9.9542	9.4240	9.2577
H21	4.2264	2.7899	5.2490	2.1641	6.6497	1.0924	7.7792	2.1632	9.1478	2.7802	4.4109	4.7488	2.5672	3.1121	5.4270	5.1340	3.0614	2.5055	6.7689	6.9937		1.7591	7.8980	7.6998	3.0587	2.5028	9.9542	9.2577	9.4240	3.7805	2.5852	3.1289
H22	4.2264	2.7899	5.2490	2.1641	6.6497	1.0924	7.7792	2.1632	9.1478	2.7802	4.7488	4.4109	3.1121	2.5672	5.1340	5.4270	2.5055	3.0614	6.9937	6.7689	1.7591		7.6998	7.8980	2.5028	3.0587	9.9542	9.4240	9.2577	3.7805	3.1289	2.5852
H23	4.2241	5.2473	2.7878	6.6479	2.1614	7.7763	1.0914	9.1507	2.1688	10.3169	4.7464	4.4086	5.4255	5.1327	2.5658	3.1106	6.7665	6.9913	3.0587	2.5028	7.8980	7.6998		1.7575	9.2350	9.4008	2.5109	3.0731	2.5180	11.2607	10.4348	10.2850
H24	4.2241	5.2473	2.7878	6.6479	2.1614	7.7763	1.0914	9.1507	2.1688	10.3169	4.4086	4.7464	5.1327	5.4255	3.1106	2.5658	6.9913	6.7665	2.5028	3.0587	7.6998	7.8980	1.7575		9.4008	9.2350	2.5109	2.5180	3.0731	11.2607	10.2850	10.4348
H25	5.2473	4.2241	6.6479	2.7878	7.7763	2.1614	9.1507	1.0914	10.3169	2.1688	5.4255	5.1327	4.7464	4.4086	6.7665	6.9913	2.5658	3.1106	7.8980	7.6998	3.0587	2.5028	9.2350	9.4008		1.7575	11.2607	10.4348	10.2850	2.5109	3.0731	2.5180
H26	5.2473	4.2241	6.6479	2.7878	7.7763	2.1614	9.1507	1.0914	10.3169	2.1688	5.1327	5.4255	4.4086	4.7464	6.9913	6.7665	3.1106	2.5658	7.6998	7.8980	2.5028	3.0587	9.4008	9.2350	1.7575		11.2607	10.2850	10.4348	2.5109	2.5180	3.0731
H27	6.0541	7.3116	4.7469	8.6121	3.5096	9.8772	2.1867	11.1749	1.0896	12.4374	6.2153	6.2153	7.4146	7.4146	4.9044	4.9044	8.7260	8.7260	3.7805	3.7805	9.9542	9.9542	2.5109	2.5109	11.2607	11.2607		1.7669	1.7669	13.3358	12.5235	12.5235
H28	5.2681	6.6691	4.2455	7.7971	2.8091	9.1708	2.1781	10.3457	1.0901	11.6964	5.1524	5.4456	6.7875	7.0127	4.7673	4.4295	7.9179	7.7192	2.5852	3.1289	9.2577	9.4240	3.0731	2.5180	10.4348	10.2850	1.7669		1.7661	12.5235	11.7881	11.9196
H29	5.2681	6.6691	4.2455	7.7971	2.8091	9.1708	2.1781	10.3457	1.0901	11.6964	5.4456	5.1524	7.0127	6.7875	4.4295	4.7673	7.7192	7.9179	3.1289	2.5852	9.4240	9.2577	2.5180	3.0731	10.2850	10.4348	1.7669	1.7661		12.5235	11.9196	11.7881
H30	7.3116	6.0541	8.6121	4.7469	9.8772	3.5096	11.1749	2.1867	12.4374	1.0896	7.4146	7.4146	6.2153	6.2153	8.7260	8.7260	4.9044	4.9044	9.9542	9.9542	3.7805	3.7805	11.2607	11.2607	2.5109	2.5109	13.3358	12.5235	12.5235		1.7669	1.7669
H31	6.6691	5.2681	7.7971	4.2455	9.1708	2.8091	10.3457	2.1781	11.6964	1.0901	6.7875	7.0127	5.1524	5.4456	7.9179	7.7192	4.7673	4.4295	9.2577	9.4240	2.5852	3.1289	10.4348	10.2850	3.0731	2.5180	12.5235	11.7881	11.9196	1.7669		1.7661
H32	6.6691	5.2681	7.7971	4.2455	9.1708	2.8091	10.3457	2.1781	11.6964	1.0901	7.0127	6.7875	5.4456	5.1524	7.7192	7.9179	4.4295	4.7673	9.4240	9.2577	3.1289	2.5852	10.2850	10.4348	2.5180	3.0731	12.5235	11.9196	11.7881	1.7669	1.7661

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.596		C1	C2	H13	109.203
C1	C2	H14	109.203		C1	C3	C5	112.589
C1	C3	H15	109.202		C1	C3	H16	109.202
C2	C1	C3	112.596		C2	C1	H11	109.203
C2	C1	H12	109.203		C2	C4	C6	112.589
C2	C4	H17	109.202		C2	C4	H18	109.202
C3	C1	H11	109.209		C3	C1	H12	109.209
C3	C5	C7	112.664		C3	C5	H19	109.232
C3	C5	H20	109.232		C4	C2	H13	109.209
C4	C2	H14	109.209		C4	C6	C8	112.664
C4	C6	H21	109.232		C4	C6	H22	109.232
C5	C3	H15	109.216		C5	C3	H16	109.216
C5	C7	C9	112.127		C5	C7	H23	109.074
C5	C7	H24	109.074		C6	C4	H17	109.216
C6	C4	H18	109.216		C6	C8	C10	112.127
C6	C8	H25	109.074		C6	C8	H26	109.074
C7	C5	H19	109.159		C7	C5	H20	109.159
C7	C9	H27	111.113		C7	C9	H28	110.404
C7	C9	H29	110.404		C8	C6	H21	109.159
C8	C6	H22	109.159		C8	C10	H30	111.113
C8	C10	H31	110.404		C8	C10	H32	110.404
C9	C7	H23	109.593		C9	C7	H24	109.593
C10	C8	H25	109.593		C10	C8	H26	109.593
H11	C1	H12	107.279		H13	C2	H14	107.279
H15	C3	H16	107.273		H17	C4	H18	107.273
H19	C5	H20	107.247		H21	C6	H22	107.247
H23	C7	H24	107.254		H25	C8	H26	107.254
H27	C9	H28	108.312		H27	C9	H29	108.312
H28	C9	H29	108.206		H30	C10	H31	108.312
H30	C10	H32	108.312		H31	C10	H32	108.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability