All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-390.133749
Energy at 298.15K	-390.157941
HF Energy	-389.346628
Nuclear repulsion energy	515.905856

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 CID/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	3213	2990	0.00
2	Ag	3151	2932	0.00
3	Ag	3148	2929	0.00
4	Ag	3140	2922	0.00
5	Ag	3137	2919	0.00
6	Ag	3133	2916	0.00
7	Ag	1641	1527	0.00
8	Ag	1632	1519	0.00
9	Ag	1623	1510	0.00
10	Ag	1619	1507	0.00
11	Ag	1615	1503	0.00
12	Ag	1535	1428	0.00
13	Ag	1487	1383	0.00
14	Ag	1479	1376	0.00
15	Ag	1457	1355	0.00
16	Ag	1385	1289	0.00
17	Ag	1214	1129	0.00
18	Ag	1096	1020	0.00
19	Ag	1092	1016	0.00
20	Ag	1073	998	0.00
21	Ag	1025	954	0.00
22	Ag	922	858	0.00
23	Ag	531	494	0.00
24	Ag	382	355	0.00
25	Ag	229	213	0.00
26	Ag	140	131	0.00
27	Au	3217	2993	181.80
28	Au	3204	2982	71.64
29	Au	3187	2965	1.31
30	Au	3169	2949	0.03
31	Au	3158	2938	0.03
32	Au	1636	1522	14.77
33	Au	1442	1342	0.11
34	Au	1433	1334	0.64
35	Au	1398	1301	0.07
36	Au	1323	1231	0.10
37	Au	1144	1065	0.24
38	Au	1010	940	0.83
39	Au	867	807	1.12
40	Au	784	730	2.06
41	Au	765	712	9.53
42	Au	258	240	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	3217	2993	0.00
48	Bg	3196	2974	0.00
49	Bg	3178	2957	0.00
50	Bg	3162	2942	0.00
51	Bg	3156	2937	0.00
52	Bg	1636	1522	0.00
53	Bg	1443	1343	0.00
54	Bg	1427	1328	0.00
55	Bg	1423	1324	0.00
56	Bg	1362	1267	0.00
57	Bg	1297	1207	0.00
58	Bg	1083	1008	0.00
59	Bg	935	870	0.00
60	Bg	815	758	0.00
61	Bg	770	717	0.00
62	Bg	257	239	0.00
63	Bg	174	162	0.00
64	Bg	114	106	0.00
65	Bg	82	77	0.00
66	Bu	3213	2990	74.78
67	Bu	3151	2932	159.16
68	Bu	3147	2929	52.84
69	Bu	3145	2927	12.39
70	Bu	3136	2918	1.75
71	Bu	3134	2916	0.00
72	Bu	1642	1528	18.58
73	Bu	1637	1523	1.71
74	Bu	1627	1514	0.88
75	Bu	1619	1506	0.10
76	Bu	1615	1503	0.01
77	Bu	1535	1428	8.63
78	Bu	1485	1382	0.74
79	Bu	1478	1375	1.41
80	Bu	1425	1326	0.15
81	Bu	1341	1247	1.90
82	Bu	1184	1102	17.09
83	Bu	1094	1018	0.10
84	Bu	1064	990	0.23
85	Bu	1003	933	0.29
86	Bu	938	873	3.33
87	Bu	503	468	0.07
88	Bu	417	388	0.14
89	Bu	255	237	0.05
90	Bu	54	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 70024.5 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 65157.8 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 CID/3-21G*

A	B	C
0.28037	0.00839	0.00827

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

Geometric Data calculated at CID/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	-1.424	1.364	0.000
C4	1.424	-1.364	0.000
C5	-1.424	2.906	0.000
C6	1.424	-2.906	0.000
C7	-2.847	3.501	0.000
C8	2.847	-3.501	0.000
C9	-2.833	5.044	0.000
C10	2.833	-5.044	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	-0.885	3.266	0.879
H20	-0.885	3.266	-0.879
H21	0.885	-3.266	0.879
H22	0.885	-3.266	-0.879
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	5.446	0.000
H28	-2.316	5.419	0.883
H29	-2.316	5.419	-0.883
H30	3.846	-5.446	0.000
H31	2.316	-5.419	0.883
H32	2.316	-5.419	-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		1.5424	1.5425	2.5665	2.5663	3.9436	3.9442	5.1339	5.1264	6.4684	1.0922	1.0922	2.1634	2.1634	2.1634	2.1634	2.7892	2.7892	2.7894	2.7894	4.2256	4.2256	4.2233	4.2233	5.2463	5.2463	6.0530	5.2672	5.2672	7.3102	6.6679	6.6679
C2	1.5424		2.5665	1.5425	3.9436	2.5663	5.1339	3.9442	6.4684	5.1264	2.1634	2.1634	1.0922	1.0922	2.7892	2.7892	2.1634	2.1634	4.2256	4.2256	2.7894	2.7894	5.2463	5.2463	4.2233	4.2233	7.3102	6.6679	6.6679	6.0530	5.2672	5.2672
C3	1.5425	2.5665		3.9438	1.5423	5.1329	2.5674	6.4738	3.9404	7.6930	2.1635	2.1635	2.7892	2.7892	1.0923	1.0923	4.2254	4.2254	2.1636	2.1636	5.2481	5.2481	2.7873	2.7873	6.6467	6.6467	4.7460	4.2448	4.2448	8.6105	7.7957	7.7957
C4	2.5665	1.5425	3.9438		5.1329	1.5423	6.4738	2.5674	7.6930	3.9404	2.7892	2.7892	2.1635	2.1635	4.2254	4.2254	1.0923	1.0923	5.2481	5.2481	2.1636	2.1636	6.6467	6.6467	2.7873	2.7873	8.6105	7.7957	7.7957	4.7460	4.2448	4.2448
C5	2.5663	3.9436	1.5423	5.1329		6.4727	1.5424	7.7002	2.5601	9.0180	2.7891	2.7891	4.2252	4.2252	2.1634	2.1634	5.2477	5.2477	1.0923	1.0923	6.6485	6.6485	2.1610	2.1610	7.7749	7.7749	3.5089	2.8087	2.8087	9.8754	9.1692	9.1692
C6	3.9436	2.5663	5.1329	1.5423	6.4727		7.7002	1.5424	9.0180	2.5601	4.2252	4.2252	2.7891	2.7891	5.2477	5.2477	2.1634	2.1634	6.6485	6.6485	1.0923	1.0923	7.7749	7.7749	2.1610	2.1610	9.8754	9.1692	9.1692	3.5089	2.8087	2.8087
C7	3.9442	5.1339	2.5674	6.4738	1.5424	7.7002		9.0249	1.5432	10.2603	4.2257	4.2257	5.2490	5.2490	2.7906	2.7906	6.6489	6.6489	2.1628	2.1628	7.7778	7.7778	1.0913	1.0913	9.1490	9.1490	2.1862	2.1777	2.1777	11.1729	10.3439	10.3439
C8	5.1339	3.9442	6.4738	2.5674	7.7002	1.5424	9.0249		10.2603	1.5432	5.2490	5.2490	4.2257	4.2257	6.6489	6.6489	2.7906	2.7906	7.7778	7.7778	2.1628	2.1628	9.1490	9.1490	1.0913	1.0913	11.1729	10.3439	10.3439	2.1862	2.1777	2.1777
C9	5.1264	6.4684	3.9404	7.6930	2.5601	9.0180	1.5432	10.2603		11.5699	5.2398	5.2398	6.6453	6.6453	4.2246	4.2246	7.7688	7.7688	2.7798	2.7798	9.1461	9.1461	2.1683	2.1683	10.3150	10.3150	1.0895	1.0900	1.0900	12.4351	11.6944	11.6944
C10	6.4684	5.1264	7.6930	3.9404	9.0180	2.5601	10.2603	1.5432	11.5699		6.6453	6.6453	5.2398	5.2398	7.7688	7.7688	4.2246	4.2246	9.1461	9.1461	2.7798	2.7798	10.3150	10.3150	2.1683	2.1683	12.4351	11.6944	11.6944	1.0895	1.0900	1.0900
H11	1.0922	2.1634	2.1635	2.7892	2.7891	4.2252	4.2257	5.2490	5.2398	6.6453		1.7591	2.5046	3.0606	3.0607	2.5047	3.1114	2.5664	2.5667	3.1115	4.4101	4.7479	4.7455	4.4078	5.4245	5.1317	6.2142	5.1515	5.4447	7.4132	6.7863	7.0115
H12	1.0922	2.1634	2.1635	2.7892	2.7891	4.2252	4.2257	5.2490	5.2398	6.6453	1.7591		3.0606	2.5046	2.5047	3.0607	2.5664	3.1114	3.1115	2.5667	4.7479	4.4101	4.4078	4.7455	5.1317	5.4245	6.2142	5.4447	5.1515	7.4132	7.0115	6.7863
H13	2.1634	1.0922	2.7892	2.1635	4.2252	2.7891	5.2490	4.2257	6.6453	5.2398	2.5046	3.0606		1.7591	3.1114	2.5664	3.0607	2.5047	4.4101	4.7479	2.5667	3.1115	5.4245	5.1317	4.7455	4.4078	7.4132	6.7863	7.0115	6.2142	5.1515	5.4447
H14	2.1634	1.0922	2.7892	2.1635	4.2252	2.7891	5.2490	4.2257	6.6453	5.2398	3.0606	2.5046	1.7591		2.5664	3.1114	2.5047	3.0607	4.7479	4.4101	3.1115	2.5667	5.1317	5.4245	4.4078	4.7455	7.4132	7.0115	6.7863	6.2142	5.4447	5.1515
H15	2.1634	2.7892	1.0923	4.2254	2.1634	5.2477	2.7906	6.6489	4.2246	7.7688	3.0607	2.5047	3.1114	2.5664		1.7591	4.4098	4.7477	3.0609	2.5051	5.4261	5.1331	2.5653	3.1100	6.7653	6.9900	4.9034	4.7665	4.4287	8.7244	7.9166	7.7179
H16	2.1634	2.7892	1.0923	4.2254	2.1634	5.2477	2.7906	6.6489	4.2246	7.7688	2.5047	3.0607	2.5664	3.1114	1.7591		4.7477	4.4098	2.5051	3.0609	5.1331	5.4261	3.1100	2.5653	6.9900	6.7653	4.9034	4.4287	4.7665	8.7244	7.7179	7.9166
H17	2.7892	2.1634	4.2254	1.0923	5.2477	2.1634	6.6489	2.7906	7.7688	4.2246	3.1114	2.5664	3.0607	2.5047	4.4098	4.7477		1.7591	5.4261	5.1331	3.0609	2.5051	6.7653	6.9900	2.5653	3.1100	8.7244	7.9166	7.7179	4.9034	4.7665	4.4287
H18	2.7892	2.1634	4.2254	1.0923	5.2477	2.1634	6.6489	2.7906	7.7688	4.2246	2.5664	3.1114	2.5047	3.0607	4.7477	4.4098	1.7591		5.1331	5.4261	2.5051	3.0609	6.9900	6.7653	3.1100	2.5653	8.7244	7.7179	7.9166	4.9034	4.4287	4.7665
H19	2.7894	4.2256	2.1636	5.2481	1.0923	6.6485	2.1628	7.7778	2.7798	9.1461	2.5667	3.1115	4.4101	4.7479	3.0609	2.5051	5.4261	5.1331		1.7588	6.7676	6.9924	3.0582	2.5024	7.8966	7.6984	3.7799	2.5849	3.1285	9.9522	9.2561	9.4224
H20	2.7894	4.2256	2.1636	5.2481	1.0923	6.6485	2.1628	7.7778	2.7798	9.1461	3.1115	2.5667	4.7479	4.4101	2.5051	3.0609	5.1331	5.4261	1.7588		6.9924	6.7676	2.5024	3.0582	7.6984	7.8966	3.7799	3.1285	2.5849	9.9522	9.4224	9.2561
H21	4.2256	2.7894	5.2481	2.1636	6.6485	1.0923	7.7778	2.1628	9.1461	2.7798	4.4101	4.7479	2.5667	3.1115	5.4261	5.1331	3.0609	2.5051	6.7676	6.9924		1.7588	7.8966	7.6984	3.0582	2.5024	9.9522	9.2561	9.4224	3.7799	2.5849	3.1285
H22	4.2256	2.7894	5.2481	2.1636	6.6485	1.0923	7.7778	2.1628	9.1461	2.7798	4.7479	4.4101	3.1115	2.5667	5.1331	5.4261	2.5051	3.0609	6.9924	6.7676	1.7588		7.6984	7.8966	2.5024	3.0582	9.9522	9.4224	9.2561	3.7799	3.1285	2.5849
H23	4.2233	5.2463	2.7873	6.6467	2.1610	7.7749	1.0913	9.1490	2.1683	10.3150	4.7455	4.4078	5.4245	5.1317	2.5653	3.1100	6.7653	6.9900	3.0582	2.5024	7.8966	7.6984		1.7573	9.2332	9.3990	2.5103	3.0726	2.5175	11.2586	10.4330	10.2832
H24	4.2233	5.2463	2.7873	6.6467	2.1610	7.7749	1.0913	9.1490	2.1683	10.3150	4.4078	4.7455	5.1317	5.4245	3.1100	2.5653	6.9900	6.7653	2.5024	3.0582	7.6984	7.8966	1.7573		9.3990	9.2332	2.5103	2.5175	3.0726	11.2586	10.2832	10.4330
H25	5.2463	4.2233	6.6467	2.7873	7.7749	2.1610	9.1490	1.0913	10.3150	2.1683	5.4245	5.1317	4.7455	4.4078	6.7653	6.9900	2.5653	3.1100	7.8966	7.6984	3.0582	2.5024	9.2332	9.3990		1.7573	11.2586	10.4330	10.2832	2.5103	3.0726	2.5175
H26	5.2463	4.2233	6.6467	2.7873	7.7749	2.1610	9.1490	1.0913	10.3150	2.1683	5.1317	5.4245	4.4078	4.7455	6.9900	6.7653	3.1100	2.5653	7.6984	7.8966	2.5024	3.0582	9.3990	9.2332	1.7573		11.2586	10.2832	10.4330	2.5103	2.5175	3.0726
H27	6.0530	7.3102	4.7460	8.6105	3.5089	9.8754	2.1862	11.1729	1.0895	12.4351	6.2142	6.2142	7.4132	7.4132	4.9034	4.9034	8.7244	8.7244	3.7799	3.7799	9.9522	9.9522	2.5103	2.5103	11.2586	11.2586		1.7667	1.7667	13.3332	12.5212	12.5212
H28	5.2672	6.6679	4.2448	7.7957	2.8087	9.1692	2.1777	10.3439	1.0900	11.6944	5.1515	5.4447	6.7863	7.0115	4.7665	4.4287	7.9166	7.7179	2.5849	3.1285	9.2561	9.4224	3.0726	2.5175	10.4330	10.2832	1.7667		1.7659	12.5212	11.7861	11.9176
H29	5.2672	6.6679	4.2448	7.7957	2.8087	9.1692	2.1777	10.3439	1.0900	11.6944	5.4447	5.1515	7.0115	6.7863	4.4287	4.7665	7.7179	7.9166	3.1285	2.5849	9.4224	9.2561	2.5175	3.0726	10.2832	10.4330	1.7667	1.7659		12.5212	11.9176	11.7861
H30	7.3102	6.0530	8.6105	4.7460	9.8754	3.5089	11.1729	2.1862	12.4351	1.0895	7.4132	7.4132	6.2142	6.2142	8.7244	8.7244	4.9034	4.9034	9.9522	9.9522	3.7799	3.7799	11.2586	11.2586	2.5103	2.5103	13.3332	12.5212	12.5212		1.7667	1.7667
H31	6.6679	5.2672	7.7957	4.2448	9.1692	2.8087	10.3439	2.1777	11.6944	1.0900	6.7863	7.0115	5.1515	5.4447	7.9166	7.7179	4.7665	4.4287	9.2561	9.4224	2.5849	3.1285	10.4330	10.2832	3.0726	2.5175	12.5212	11.7861	11.9176	1.7667		1.7659
H32	6.6679	5.2672	7.7957	4.2448	9.1692	2.8087	10.3439	2.1777	11.6944	1.0900	7.0115	6.7863	5.4447	5.1515	7.7179	7.9166	4.4287	4.7665	9.4224	9.2561	3.1285	2.5849	10.2832	10.4330	2.5175	3.0726	12.5212	11.9176	11.7861	1.7667	1.7659

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.604		C1	C2	H13	109.202
C1	C2	H14	109.202		C1	C3	C5	112.597
C1	C3	H15	109.201		C1	C3	H16	109.201
C2	C1	C3	112.604		C2	C1	H11	109.202
C2	C1	H12	109.202		C2	C4	C6	112.597
C2	C4	H17	109.201		C2	C4	H18	109.201
C3	C1	H11	109.208		C3	C1	H12	109.208
C3	C5	C7	112.672		C3	C5	H19	109.231
C3	C5	H20	109.231		C4	C2	H13	109.208
C4	C2	H14	109.208		C4	C6	C8	112.672
C4	C6	H21	109.231		C4	C6	H22	109.231
C5	C3	H15	109.215		C5	C3	H16	109.215
C5	C7	C9	112.138		C5	C7	H23	109.071
C5	C7	H24	109.071		C6	C4	H17	109.215
C6	C4	H18	109.215		C6	C8	C10	112.138
C6	C8	H25	109.071		C6	C8	H26	109.071
C7	C5	H19	109.159		C7	C5	H20	109.159
C7	C9	H27	111.110		C7	C9	H28	110.405
C7	C9	H29	110.405		C8	C6	H21	109.159
C8	C6	H22	109.159		C8	C10	H30	111.110
C8	C10	H31	110.405		C8	C10	H32	110.405
C9	C7	H23	109.593		C9	C7	H24	109.593
C10	C8	H25	109.593		C10	C8	H26	109.593
H11	C1	H12	107.274		H13	C2	H14	107.274
H15	C3	H16	107.268		H17	C4	H18	107.268
H19	C5	H20	107.242		H21	C6	H22	107.242
H23	C7	H24	107.249		H25	C8	H26	107.249
H27	C9	H28	108.313		H27	C9	H29	108.313
H28	C9	H29	108.206		H30	C10	H31	108.313
H30	C10	H32	108.313		H31	C10	H32	108.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability