All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at G3

	hartrees
Energy at 0K	-393.891093
Energy at 298.15K	-393.875885
HF Energy	-391.506565
Nuclear repulsion energy	518.483610

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 HF/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	3260	3072	0.00
2	Ag	3198	3013	0.00
3	Ag	3191	3006	0.00
4	Ag	3184	3000	0.00
5	Ag	3179	2995	0.00
6	Ag	3174	2990	0.00
7	Ag	1657	1561	0.00
8	Ag	1648	1552	0.00
9	Ag	1637	1542	0.00
10	Ag	1636	1542	0.00
11	Ag	1632	1538	0.00
12	Ag	1571	1480	0.00
13	Ag	1567	1476	0.00
14	Ag	1552	1462	0.00
15	Ag	1490	1403	0.00
16	Ag	1400	1319	0.00
17	Ag	1251	1179	0.00
18	Ag	1141	1075	0.00
19	Ag	1141	1075	0.00
20	Ag	1118	1053	0.00
21	Ag	1082	1020	0.00
22	Ag	959	903	0.00
23	Ag	538	507	0.00
24	Ag	387	365	0.00
25	Ag	236	222	0.00
26	Ag	144	135	0.00
27	Au	3259	3071	264.83
28	Au	3241	3054	194.23
29	Au	3221	3035	6.22
30	Au	3202	3017	0.00
31	Au	3192	3008	0.05
32	Au	1644	1549	9.80
33	Au	1465	1381	0.05
34	Au	1456	1372	0.80
35	Au	1415	1333	0.23
36	Au	1341	1264	0.00
37	Au	1136	1071	0.05
38	Au	1008	950	0.26
39	Au	869	819	0.41
40	Au	791	746	0.82
41	Au	780	735	3.43
42	Au	264	249	0.00
43	Au	163	154	0.00
44	Au	140	132	0.00
45	Au	55	52	0.00
46	Au	35	33	0.00
47	Bg	3259	3071	0.00
48	Bg	3231	3045	0.00
49	Bg	3211	3025	0.00
50	Bg	3195	3010	0.00
51	Bg	3193	3008	0.00
52	Bg	1644	1549	0.00
53	Bg	1466	1382	0.00
54	Bg	1450	1366	0.00
55	Bg	1443	1360	0.00
56	Bg	1378	1298	0.00
57	Bg	1320	1244	0.00
58	Bg	1079	1016	0.00
59	Bg	935	881	0.00
60	Bg	819	772	0.00
61	Bg	782	737	0.00
62	Bg	264	248	0.00
63	Bg	177	166	0.00
64	Bg	111	105	0.00
65	Bg	87	82	0.00
66	Bu	3260	3072	129.59
67	Bu	3197	3013	72.53
68	Bu	3193	3009	307.92
69	Bu	3186	3001	6.84
70	Bu	3178	2994	2.86
71	Bu	3174	2991	1.24
72	Bu	1660	1564	4.87
73	Bu	1653	1557	0.90
74	Bu	1642	1547	0.53
75	Bu	1634	1540	0.71
76	Bu	1633	1538	0.02
77	Bu	1568	1477	1.89
78	Bu	1565	1475	1.23
79	Bu	1526	1438	1.50
80	Bu	1446	1363	2.46
81	Bu	1352	1274	5.69
82	Bu	1210	1140	2.38
83	Bu	1143	1077	0.17
84	Bu	1119	1054	0.32
85	Bu	1058	997	0.01
86	Bu	971	915	2.26
87	Bu	510	480	0.01
88	Bu	425	401	0.14
89	Bu	259	244	0.00
90	Bu	56	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 71154.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 67041.3 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 MP2=FULL/6-31G*

A	B	C
0.28403	0.00851	0.00839

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	-0.000	-0.763	0.000
C3	-1.402	1.365	0.000
C4	1.402	-1.365	0.000
C5	-1.402	2.890	0.000
C6	1.402	-2.890	0.000
C7	-2.803	3.494	0.000
C8	2.803	-3.494	0.000
C9	-2.789	5.018	0.000
C10	2.789	-5.018	0.000
H11	0.550	1.125	0.879
H12	0.550	1.125	-0.879
H13	-0.550	-1.125	0.879
H14	-0.550	-1.125	-0.879
H15	-1.952	1.002	-0.879
H16	-1.952	1.002	0.879
H17	1.952	-1.002	-0.879
H18	1.952	-1.002	0.879
H19	-0.852	3.253	0.878
H20	-0.852	3.253	-0.878
H21	0.852	-3.253	0.878
H22	0.852	-3.253	-0.878
H23	-3.351	3.130	-0.878
H24	-3.351	3.130	0.878
H25	3.351	-3.130	-0.878
H26	3.351	-3.130	0.878
H27	-3.803	5.429	0.000
H28	-2.272	5.403	0.884
H29	-2.272	5.403	-0.884
H30	3.803	-5.429	0.000
H31	2.272	-5.403	0.884
H32	2.272	-5.403	-0.884

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		1.5256	1.5256	2.5478	2.5477	3.9126	3.9131	5.0962	5.0883	6.4189	1.0982	1.0982	2.1540	2.1540	2.1539	2.1539	2.7742	2.7742	2.7746	2.7746	4.1981	4.1981	4.1955	4.1955	5.2107	5.2107	6.0195	5.2415	5.2415	7.2661	6.6302	6.6302
C2	1.5256		2.5478	1.5256	3.9126	2.5477	5.0962	3.9131	6.4189	5.0883	2.1540	2.1540	1.0982	1.0982	2.7742	2.7742	2.1539	2.1539	4.1981	4.1981	2.7746	2.7746	5.2107	5.2107	4.1955	4.1955	7.2661	6.6302	6.6302	6.0195	5.2415	5.2415
C3	1.5256	2.5478		3.9128	1.5254	5.0955	2.5484	6.4250	3.9082	7.6361	2.1540	2.1540	2.7744	2.7744	1.0982	1.0982	4.1977	4.1977	2.1541	2.1541	5.2128	5.2128	2.7722	2.7722	6.5999	6.5999	4.7203	4.2245	4.2245	8.5581	7.7510	7.7510
C4	2.5478	1.5256	3.9128		5.0955	1.5254	6.4250	2.5484	7.6361	3.9082	2.7744	2.7744	2.1540	2.1540	4.1977	4.1977	1.0982	1.0982	5.2128	5.2128	2.1541	2.1541	6.5999	6.5999	2.7722	2.7722	8.5581	7.7510	7.7510	4.7203	4.2245	4.2245
C5	2.5477	3.9126	1.5254	5.0955		6.4243	1.5253	7.6439	2.5406	8.9504	2.7743	2.7743	4.1977	4.1977	2.1539	2.1539	5.2123	5.2123	1.0982	1.0982	6.6021	6.6021	2.1510	2.1510	7.7200	7.7200	3.4944	2.8022	2.8022	9.8129	9.1133	9.1133
C6	3.9126	2.5477	5.0955	1.5254	6.4243		7.6439	1.5253	8.9504	2.5406	4.1977	4.1977	2.7743	2.7743	5.2123	5.2123	2.1539	2.1539	6.6021	6.6021	1.0982	1.0982	7.7200	7.7200	2.1510	2.1510	9.8129	9.1133	9.1133	3.4944	2.8022	2.8022
C7	3.9131	5.0962	2.5484	6.4250	1.5253	7.6439		8.9576	1.5248	10.1845	4.1979	4.1979	5.2133	5.2133	2.7754	2.7754	6.6022	6.6022	2.1532	2.1532	7.7228	7.7228	1.0969	1.0969	9.0833	9.0833	2.1784	2.1701	2.1701	11.1014	10.2801	10.2801
C8	5.0962	3.9131	6.4250	2.5484	7.6439	1.5253	8.9576		10.1845	1.5248	5.2133	5.2133	4.1979	4.1979	6.6022	6.6022	2.7754	2.7754	7.7228	7.7228	2.1532	2.1532	9.0833	9.0833	1.0969	1.0969	11.1014	10.2801	10.2801	2.1784	2.1701	2.1701
C9	5.0883	6.4189	3.9082	7.6361	2.5406	8.9504	1.5248	10.1845		11.4829	5.2039	5.2039	6.5977	6.5977	4.1956	4.1956	7.7135	7.7135	2.7646	2.7646	9.0799	9.0799	2.1569	2.1569	10.2404	10.2404	1.0937	1.0941	1.0941	12.3531	11.6190	11.6190
C10	6.4189	5.0883	7.6361	3.9082	8.9504	2.5406	10.1845	1.5248	11.4829		6.5977	6.5977	5.2039	5.2039	7.7135	7.7135	4.1956	4.1956	9.0799	9.0799	2.7646	2.7646	10.2404	10.2404	2.1569	2.1569	12.3531	11.6190	11.6190	1.0937	1.0941	1.0941
H11	1.0982	2.1540	2.1540	2.7744	2.7743	4.1977	4.1979	5.2133	5.2039	6.5977		1.7571	2.5052	3.0600	3.0600	2.5052	3.0948	2.5476	2.5481	3.0951	4.3887	4.7273	4.7246	4.3860	5.3883	5.0941	6.1841	5.1247	5.4192	7.3693	6.7515	6.9777
H12	1.0982	2.1540	2.1540	2.7744	2.7743	4.1977	4.1979	5.2133	5.2039	6.5977	1.7571		3.0600	2.5052	2.5052	3.0600	2.5476	3.0948	3.0951	2.5481	4.7273	4.3887	4.3860	4.7246	5.0941	5.3883	6.1841	5.4192	5.1247	7.3693	6.9777	6.7515
H13	2.1540	1.0982	2.7744	2.1540	4.1977	2.7743	5.2133	4.1979	6.5977	5.2039	2.5052	3.0600		1.7571	3.0948	2.5476	3.0600	2.5052	4.3887	4.7273	2.5481	3.0951	5.3883	5.0941	4.7246	4.3860	7.3693	6.7515	6.9777	6.1841	5.1247	5.4192
H14	2.1540	1.0982	2.7744	2.1540	4.1977	2.7743	5.2133	4.1979	6.5977	5.2039	3.0600	2.5052	1.7571		2.5476	3.0948	2.5052	3.0600	4.7273	4.3887	3.0951	2.5481	5.0941	5.3883	4.3860	4.7246	7.3693	6.9777	6.7515	6.1841	5.4192	5.1247
H15	2.1539	2.7742	1.0982	4.1977	2.1539	5.2123	2.7754	6.6022	4.1956	7.7135	3.0600	2.5052	3.0948	2.5476		1.7571	4.3882	4.7269	3.0602	2.5055	5.3901	5.0957	2.5464	3.0933	6.7225	6.9482	4.8778	4.7515	4.4126	8.6745	7.8721	7.6723
H16	2.1539	2.7742	1.0982	4.1977	2.1539	5.2123	2.7754	6.6022	4.1956	7.7135	2.5052	3.0600	2.5476	3.0948	1.7571		4.7269	4.3882	2.5055	3.0602	5.0957	5.3901	3.0933	2.5464	6.9482	6.7225	4.8778	4.4126	4.7515	8.6745	7.6723	7.8721
H17	2.7742	2.1539	4.1977	1.0982	5.2123	2.1539	6.6022	2.7754	7.7135	4.1956	3.0948	2.5476	3.0600	2.5052	4.3882	4.7269		1.7571	5.3901	5.0957	3.0602	2.5055	6.7225	6.9482	2.5464	3.0933	8.6745	7.8721	7.6723	4.8778	4.7515	4.4126
H18	2.7742	2.1539	4.1977	1.0982	5.2123	2.1539	6.6022	2.7754	7.7135	4.1956	2.5476	3.0948	2.5052	3.0600	4.7269	4.3882	1.7571		5.0957	5.3901	2.5055	3.0602	6.9482	6.7225	3.0933	2.5464	8.6745	7.6723	7.8721	4.8778	4.4126	4.7515
H19	2.7746	4.1981	2.1541	5.2128	1.0982	6.6021	2.1532	7.7228	2.7646	9.0799	2.5481	3.0951	4.3887	4.7273	3.0602	2.5055	5.3901	5.0957		1.7570	6.7253	6.9511	3.0571	2.5024	7.8413	7.6421	3.7705	2.5767	3.1216	9.8899	9.2024	9.3696
H20	2.7746	4.1981	2.1541	5.2128	1.0982	6.6021	2.1532	7.7228	2.7646	9.0799	3.0951	2.5481	4.7273	4.3887	2.5055	3.0602	5.0957	5.3901	1.7570		6.9511	6.7253	2.5024	3.0571	7.6421	7.8413	3.7705	3.1216	2.5767	9.8899	9.3696	9.2024
H21	4.1981	2.7746	5.2128	2.1541	6.6021	1.0982	7.7228	2.1532	9.0799	2.7646	4.3887	4.7273	2.5481	3.0951	5.3901	5.0957	3.0602	2.5055	6.7253	6.9511		1.7570	7.8413	7.6421	3.0571	2.5024	9.8899	9.2024	9.3696	3.7705	2.5767	3.1216
H22	4.1981	2.7746	5.2128	2.1541	6.6021	1.0982	7.7228	2.1532	9.0799	2.7646	4.7273	4.3887	3.0951	2.5481	5.0957	5.3901	2.5055	3.0602	6.9511	6.7253	1.7570		7.6421	7.8413	2.5024	3.0571	9.8899	9.3696	9.2024	3.7705	3.1216	2.5767
H23	4.1955	5.2107	2.7722	6.5999	2.1510	7.7200	1.0969	9.0833	2.1569	10.2404	4.7246	4.3860	5.3883	5.0941	2.5464	3.0933	6.7225	6.9482	3.0571	2.5024	7.8413	7.6421		1.7554	9.1705	9.3370	2.5018	3.0717	2.5166	11.1892	10.3695	10.2188
H24	4.1955	5.2107	2.7722	6.5999	2.1510	7.7200	1.0969	9.0833	2.1569	10.2404	4.3860	4.7246	5.0941	5.3883	3.0933	2.5464	6.9482	6.7225	2.5024	3.0571	7.6421	7.8413	1.7554		9.3370	9.1705	2.5018	2.5166	3.0717	11.1892	10.2188	10.3695
H25	5.2107	4.1955	6.5999	2.7722	7.7200	2.1510	9.0833	1.0969	10.2404	2.1569	5.3883	5.0941	4.7246	4.3860	6.7225	6.9482	2.5464	3.0933	7.8413	7.6421	3.0571	2.5024	9.1705	9.3370		1.7554	11.1892	10.3695	10.2188	2.5018	3.0717	2.5166
H26	5.2107	4.1955	6.5999	2.7722	7.7200	2.1510	9.0833	1.0969	10.2404	2.1569	5.0941	5.3883	4.3860	4.7246	6.9482	6.7225	3.0933	2.5464	7.6421	7.8413	2.5024	3.0571	9.3370	9.1705	1.7554		11.1892	10.2188	10.3695	2.5018	2.5166	3.0717
H27	6.0195	7.2661	4.7203	8.5581	3.4944	9.8129	2.1784	11.1014	1.0937	12.3531	6.1841	6.1841	7.3693	7.3693	4.8778	4.8778	8.6745	8.6745	3.7705	3.7705	9.8899	9.8899	2.5018	2.5018	11.1892	11.1892		1.7685	1.7685	13.2565	12.4503	12.4503
H28	5.2415	6.6302	4.2245	7.7510	2.8022	9.1133	2.1701	10.2801	1.0941	11.6190	5.1247	5.4192	6.7515	6.9777	4.7515	4.4126	7.8721	7.6723	2.5767	3.1216	9.2024	9.3696	3.0717	2.5166	10.3695	10.2188	1.7685		1.7673	12.4503	11.7224	11.8549
H29	5.2415	6.6302	4.2245	7.7510	2.8022	9.1133	2.1701	10.2801	1.0941	11.6190	5.4192	5.1247	6.9777	6.7515	4.4126	4.7515	7.6723	7.8721	3.1216	2.5767	9.3696	9.2024	2.5166	3.0717	10.2188	10.3695	1.7685	1.7673		12.4503	11.8549	11.7224
H30	7.2661	6.0195	8.5581	4.7203	9.8129	3.4944	11.1014	2.1784	12.3531	1.0937	7.3693	7.3693	6.1841	6.1841	8.6745	8.6745	4.8778	4.8778	9.8899	9.8899	3.7705	3.7705	11.1892	11.1892	2.5018	2.5018	13.2565	12.4503	12.4503		1.7685	1.7685
H31	6.6302	5.2415	7.7510	4.2245	9.1133	2.8022	10.2801	2.1701	11.6190	1.0941	6.7515	6.9777	5.1247	5.4192	7.8721	7.6723	4.7515	4.4126	9.2024	9.3696	2.5767	3.1216	10.3695	10.2188	3.0717	2.5166	12.4503	11.7224	11.8549	1.7685		1.7673
H32	6.6302	5.2415	7.7510	4.2245	9.1133	2.8022	10.2801	2.1701	11.6190	1.0941	6.9777	6.7515	5.4192	5.1247	7.6723	7.8721	4.4126	4.7515	9.3696	9.2024	3.1216	2.5767	10.2188	10.3695	2.5166	3.0717	12.4503	11.8549	11.7224	1.7685	1.7673

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.313		C1	C2	H13	109.270
C1	C2	H14	109.270		C1	C3	C5	113.325
C1	C3	H15	109.276		C1	C3	H16	109.276
C2	C1	C3	113.313		C2	C1	H11	109.270
C2	C1	H12	109.270		C2	C4	C6	113.325
C2	C4	H17	109.276		C2	C4	H18	109.276
C3	C1	H11	109.275		C3	C1	H12	109.275
C3	C5	C7	113.361		C3	C5	H19	109.319
C3	C5	H20	109.319		C4	C2	H13	109.275
C4	C2	H14	109.275		C4	C6	C8	113.361
C4	C6	H21	109.319		C4	C6	H22	109.319
C5	C3	H15	109.263		C5	C3	H16	109.263
C5	C7	C9	113.044		C5	C7	H23	109.318
C5	C7	H24	109.318		C6	C4	H17	109.263
C6	C4	H18	109.263		C6	C8	C10	113.044
C6	C8	H25	109.318		C6	C8	H26	109.318
C7	C5	H19	109.205		C7	C5	H20	109.205
C7	C9	H27	111.292		C7	C9	H28	111.149
C7	C9	H29	111.149		C8	C6	H21	109.205
C8	C6	H22	109.205		C8	C10	H30	111.292
C8	C10	H31	111.149		C8	C10	H32	111.149
C9	C7	H23	109.344		C9	C7	H24	109.344
C10	C8	H25	109.344		C10	C8	H26	109.344
H11	C1	H12	106.191		H13	C2	H14	106.191
H15	C3	H16	106.189		H17	C4	H18	106.189
H19	C5	H20	106.179		H21	C6	H22	106.179
H23	C7	H24	106.245		H25	C8	H26	106.245
H27	C9	H28	107.717		H27	C9	H29	107.717
H28	C9	H29	107.641		H30	C10	H31	107.717
H30	C10	H32	107.717		H31	C10	H32	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability