All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-393.065838
Energy at 298.15K	-393.089724
HF Energy	-391.542103
Nuclear repulsion energy	519.508033

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 MP2=FULL/6-31+G**

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	3208	3013	0.00
2	Ag	3112	2923	0.00
3	Ag	3107	2918	0.00
4	Ag	3093	2905	0.00
5	Ag	3088	2900	0.00
6	Ag	3087	2899	0.00
7	Ag	1554	1459	0.00
8	Ag	1544	1450	0.00
9	Ag	1535	1441	0.00
10	Ag	1530	1437	0.00
11	Ag	1526	1433	0.00
12	Ag	1456	1368	0.00
13	Ag	1443	1356	0.00
14	Ag	1436	1349	0.00
15	Ag	1380	1296	0.00
16	Ag	1297	1218	0.00
17	Ag	1188	1116	0.00
18	Ag	1116	1048	0.00
19	Ag	1112	1045	0.00
20	Ag	1069	1004	0.00
21	Ag	1056	992	0.00
22	Ag	922	866	0.00
23	Ag	513	482	0.00
24	Ag	367	344	0.00
25	Ag	229	215	0.00
26	Ag	134	126	0.00
27	Au	3207	3012	97.06
28	Au	3170	2977	194.94
29	Au	3161	2968	0.04
30	Au	3143	2952	0.63
31	Au	3131	2941	0.22
32	Au	1545	1452	15.67
33	Au	1363	1280	0.39
34	Au	1353	1271	0.91
35	Au	1321	1241	0.38
36	Au	1258	1181	0.02
37	Au	1062	998	0.05
38	Au	950	892	0.25
39	Au	826	776	0.39
40	Au	755	709	0.82
41	Au	740	695	3.43
42	Au	257	241	0.00
43	Au	163	153	0.00
44	Au	129	121	0.00
45	Au	46	43	0.00
46	Au	33	31	0.00
47	Bg	3207	3012	0.00
48	Bg	3167	2974	0.00
49	Bg	3152	2961	0.00
50	Bg	3136	2945	0.00
51	Bg	3129	2939	0.00
52	Bg	1545	1452	0.00
53	Bg	1363	1280	0.00
54	Bg	1348	1266	0.00
55	Bg	1342	1260	0.00
56	Bg	1290	1211	0.00
57	Bg	1239	1164	0.00
58	Bg	1013	951	0.00
59	Bg	885	831	0.00
60	Bg	781	733	0.00
61	Bg	744	699	0.00
62	Bg	256	240	0.00
63	Bg	173	163	0.00
64	Bg	100	94	0.00
65	Bg	82	77	0.00
66	Bu	3208	3013	71.76
67	Bu	3112	2923	75.46
68	Bu	3107	2918	149.22
69	Bu	3099	2910	89.32
70	Bu	3089	2901	5.02
71	Bu	3086	2899	0.22
72	Bu	1555	1461	15.34
73	Bu	1549	1455	1.33
74	Bu	1539	1446	1.04
75	Bu	1530	1437	0.17
76	Bu	1526	1433	0.01
77	Bu	1456	1367	6.23
78	Bu	1444	1357	1.02
79	Bu	1414	1328	0.86
80	Bu	1339	1258	0.89
81	Bu	1255	1179	0.78
82	Bu	1144	1075	4.76
83	Bu	1116	1048	0.35
84	Bu	1092	1025	0.55
85	Bu	1027	964	0.01
86	Bu	931	875	2.96
87	Bu	484	454	0.01
88	Bu	410	385	0.14
89	Bu	245	230	0.00
90	Bu	51	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 68235.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 64087.0 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/6-31+G**

A	B	C
0.28549	0.00851	0.00839

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	-0.000	-0.762	0.000
C3	-1.400	1.366	0.000
C4	1.400	-1.366	0.000
C5	-1.400	2.890	0.000
C6	1.400	-2.890	0.000
C7	-2.799	3.496	0.000
C8	2.799	-3.496	0.000
C9	-2.784	5.020	0.000
C10	2.784	-5.020	0.000
H11	0.547	1.122	0.877
H12	0.547	1.122	-0.877
H13	-0.547	-1.122	0.877
H14	-0.547	-1.122	-0.877
H15	-1.947	1.006	-0.877
H16	-1.947	1.006	0.877
H17	1.947	-1.006	-0.877
H18	1.947	-1.006	0.877
H19	-0.853	3.250	0.877
H20	-0.853	3.250	-0.877
H21	0.853	-3.250	0.877
H22	0.853	-3.250	-0.877
H23	-3.344	3.135	-0.876
H24	-3.344	3.135	0.876
H25	3.344	-3.135	-0.876
H26	3.344	-3.135	0.876
H27	-3.793	5.430	0.000
H28	-2.266	5.401	0.881
H29	-2.266	5.401	-0.881
H30	3.793	-5.430	0.000
H31	2.266	-5.401	0.881
H32	2.266	-5.401	-0.881

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		1.5247	1.5247	2.5475	2.5474	3.9119	3.9126	5.0960	5.0870	6.4176	1.0943	1.0943	2.1493	2.1493	2.1492	2.1492	2.7725	2.7725	2.7724	2.7724	4.1950	4.1950	4.1927	4.1927	5.2094	5.2094	6.0144	5.2377	5.2377	7.2616	6.6260	6.6260
C2	1.5247		2.5475	1.5247	3.9119	2.5474	5.0960	3.9126	6.4176	5.0870	2.1493	2.1493	1.0943	1.0943	2.7725	2.7725	2.1492	2.1492	4.1950	4.1950	2.7724	2.7724	5.2094	5.2094	4.1927	4.1927	7.2616	6.6260	6.6260	6.0144	5.2377	5.2377
C3	1.5247	2.5475		3.9121	1.5245	5.0949	2.5485	6.4244	3.9074	7.6345	2.1492	2.1492	2.7726	2.7726	1.0943	1.0943	4.1950	4.1950	2.1492	2.1492	5.2110	5.2110	2.7704	2.7704	6.5978	6.5978	4.7162	4.2203	4.2203	8.5529	7.7470	7.7470
C4	2.5475	1.5247	3.9121		5.0949	1.5245	6.4244	2.5485	7.6345	3.9074	2.7726	2.7726	2.1492	2.1492	4.1950	4.1950	1.0943	1.0943	5.2110	5.2110	2.1492	2.1492	6.5978	6.5978	2.7704	2.7704	8.5529	7.7470	7.7470	4.7162	4.2203	4.2203
C5	2.5474	3.9119	1.5245	5.0949		6.4234	1.5245	7.6434	2.5396	8.9488	2.7725	2.7725	4.1950	4.1950	2.1491	2.1491	5.2110	5.2110	1.0944	1.0944	6.5995	6.5995	2.1461	2.1461	7.7187	7.7187	3.4892	2.7984	2.7984	9.8080	9.1090	9.1090
C6	3.9119	2.5474	5.0949	1.5245	6.4234		7.6434	1.5245	8.9488	2.5396	4.1950	4.1950	2.7725	2.7725	5.2110	5.2110	2.1491	2.1491	6.5995	6.5995	1.0944	1.0944	7.7187	7.7187	2.1461	2.1461	9.8080	9.1090	9.1090	3.4892	2.7984	2.7984
C7	3.9126	5.0960	2.5485	6.4244	1.5245	7.6434		8.9572	1.5242	10.1830	4.1953	4.1953	5.2124	5.2124	2.7740	2.7740	6.6002	6.6002	2.1486	2.1486	7.7214	7.7214	1.0929	1.0929	9.0816	9.0816	2.1743	2.1655	2.1655	11.0964	10.2763	10.2763
C8	5.0960	3.9126	6.4244	2.5485	7.6434	1.5245	8.9572		10.1830	1.5242	5.2124	5.2124	4.1953	4.1953	6.6002	6.6002	2.7740	2.7740	7.7214	7.7214	2.1486	2.1486	9.0816	9.0816	1.0929	1.0929	11.0964	10.2763	10.2763	2.1743	2.1655	2.1655
C9	5.0870	6.4176	3.9074	7.6345	2.5396	8.9488	1.5242	10.1830		11.4805	5.2015	5.2015	6.5955	6.5955	4.1931	4.1931	7.7112	7.7112	2.7619	2.7619	9.0772	9.0772	2.1531	2.1531	10.2381	10.2381	1.0893	1.0900	1.0900	12.3473	11.6142	11.6142
C10	6.4176	5.0870	7.6345	3.9074	8.9488	2.5396	10.1830	1.5242	11.4805		6.5955	6.5955	5.2015	5.2015	7.7112	7.7112	4.1931	4.1931	9.0772	9.0772	2.7619	2.7619	10.2381	10.2381	2.1531	2.1531	12.3473	11.6142	11.6142	1.0893	1.0900	1.0900
H11	1.0943	2.1493	2.1492	2.7726	2.7725	4.1950	4.1953	5.2124	5.2015	6.5955		1.7539	2.4966	3.0511	3.0510	2.4964	3.0928	2.5474	2.5473	3.0926	4.3832	4.7210	4.7183	4.3807	5.3868	5.0937	6.1774	5.1213	5.4144	7.3646	6.7464	6.9716
H12	1.0943	2.1493	2.1492	2.7726	2.7725	4.1950	4.1953	5.2124	5.2015	6.5955	1.7539		3.0511	2.4966	2.4964	3.0510	2.5474	3.0928	3.0926	2.5473	4.7210	4.3832	4.3807	4.7183	5.0937	5.3868	6.1774	5.4144	5.1213	7.3646	6.9716	6.7464
H13	2.1493	1.0943	2.7726	2.1492	4.1950	2.7725	5.2124	4.1953	6.5955	5.2015	2.4966	3.0511		1.7539	3.0928	2.5474	3.0510	2.4964	4.3832	4.7210	2.5473	3.0926	5.3868	5.0937	4.7183	4.3807	7.3646	6.7464	6.9716	6.1774	5.1213	5.4144
H14	2.1493	1.0943	2.7726	2.1492	4.1950	2.7725	5.2124	4.1953	6.5955	5.2015	3.0511	2.4966	1.7539		2.5474	3.0928	2.4964	3.0510	4.7210	4.3832	3.0926	2.5473	5.0937	5.3868	4.3807	4.7183	7.3646	6.9716	6.7464	6.1774	5.4144	5.1213
H15	2.1492	2.7725	1.0943	4.1950	2.1491	5.2110	2.7740	6.6002	4.1931	7.7112	3.0510	2.4964	3.0928	2.5474		1.7540	4.3829	4.7209	3.0510	2.4966	5.3881	5.0947	2.5463	3.0912	6.7187	6.9436	4.8732	4.7445	4.4069	8.6682	7.8675	7.6687
H16	2.1492	2.7725	1.0943	4.1950	2.1491	5.2110	2.7740	6.6002	4.1931	7.7112	2.4964	3.0510	2.5474	3.0928	1.7540		4.7209	4.3829	2.4966	3.0510	5.0947	5.3881	3.0912	2.5463	6.9436	6.7187	4.8732	4.4069	4.7445	8.6682	7.6687	7.8675
H17	2.7725	2.1492	4.1950	1.0943	5.2110	2.1491	6.6002	2.7740	7.7112	4.1931	3.0928	2.5474	3.0510	2.4964	4.3829	4.7209		1.7540	5.3881	5.0947	3.0510	2.4966	6.7187	6.9436	2.5463	3.0912	8.6682	7.8675	7.6687	4.8732	4.7445	4.4069
H18	2.7725	2.1492	4.1950	1.0943	5.2110	2.1491	6.6002	2.7740	7.7112	4.1931	2.5474	3.0928	2.4964	3.0510	4.7209	4.3829	1.7540		5.0947	5.3881	2.4966	3.0510	6.9436	6.7187	3.0912	2.5463	8.6682	7.6687	7.8675	4.8732	4.4069	4.7445
H19	2.7724	4.1950	2.1492	5.2110	1.0944	6.5995	2.1486	7.7214	2.7619	9.0772	2.5473	3.0926	4.3832	4.7210	3.0510	2.4966	5.3881	5.0947		1.7535	6.7208	6.9457	3.0480	2.4938	7.8394	7.6410	3.7633	2.5740	3.1167	9.8844	9.1969	9.3633
H20	2.7724	4.1950	2.1492	5.2110	1.0944	6.5995	2.1486	7.7214	2.7619	9.0772	3.0926	2.5473	4.7210	4.3832	2.4966	3.0510	5.0947	5.3881	1.7535		6.9457	6.7208	2.4938	3.0480	7.6410	7.8394	3.7633	3.1167	2.5740	9.8844	9.3633	9.1969
H21	4.1950	2.7724	5.2110	2.1492	6.5995	1.0944	7.7214	2.1486	9.0772	2.7619	4.3832	4.7210	2.5473	3.0926	5.3881	5.0947	3.0510	2.4966	6.7208	6.9457		1.7535	7.8394	7.6410	3.0480	2.4938	9.8844	9.1969	9.3633	3.7633	2.5740	3.1167
H22	4.1950	2.7724	5.2110	2.1492	6.5995	1.0944	7.7214	2.1486	9.0772	2.7619	4.7210	4.3832	3.0926	2.5473	5.0947	5.3881	2.4966	3.0510	6.9457	6.7208	1.7535		7.6410	7.8394	2.4938	3.0480	9.8844	9.3633	9.1969	3.7633	3.1167	2.5740
H23	4.1927	5.2094	2.7704	6.5978	2.1461	7.7187	1.0929	9.0816	2.1531	10.2381	4.7183	4.3807	5.3868	5.0937	2.5463	3.0912	6.7187	6.9436	3.0480	2.4938	7.8394	7.6410		1.7514	9.1673	9.3331	2.4973	3.0632	2.5098	11.1830	10.3649	10.2150
H24	4.1927	5.2094	2.7704	6.5978	2.1461	7.7187	1.0929	9.0816	2.1531	10.2381	4.3807	4.7183	5.0937	5.3868	3.0912	2.5463	6.9436	6.7187	2.4938	3.0480	7.6410	7.8394	1.7514		9.3331	9.1673	2.4973	2.5098	3.0632	11.1830	10.2150	10.3649
H25	5.2094	4.1927	6.5978	2.7704	7.7187	2.1461	9.0816	1.0929	10.2381	2.1531	5.3868	5.0937	4.7183	4.3807	6.7187	6.9436	2.5463	3.0912	7.8394	7.6410	3.0480	2.4938	9.1673	9.3331		1.7514	11.1830	10.3649	10.2150	2.4973	3.0632	2.5098
H26	5.2094	4.1927	6.5978	2.7704	7.7187	2.1461	9.0816	1.0929	10.2381	2.1531	5.0937	5.3868	4.3807	4.7183	6.9436	6.7187	3.0912	2.5463	7.6410	7.8394	2.4938	3.0480	9.3331	9.1673	1.7514		11.1830	10.2150	10.3649	2.4973	2.5098	3.0632
H27	6.0144	7.2616	4.7162	8.5529	3.4892	9.8080	2.1743	11.0964	1.0893	12.3473	6.1774	6.1774	7.3646	7.3646	4.8732	4.8732	8.6682	8.6682	3.7633	3.7633	9.8844	9.8844	2.4973	2.4973	11.1830	11.1830		1.7623	1.7623	13.2470	12.4423	12.4423
H28	5.2377	6.6260	4.2203	7.7470	2.7984	9.1090	2.1655	10.2763	1.0900	11.6142	5.1213	5.4144	6.7464	6.9716	4.7445	4.4069	7.8675	7.6687	2.5740	3.1167	9.1969	9.3633	3.0632	2.5098	10.3649	10.2150	1.7623		1.7612	12.4423	11.7154	11.8470
H29	5.2377	6.6260	4.2203	7.7470	2.7984	9.1090	2.1655	10.2763	1.0900	11.6142	5.4144	5.1213	6.9716	6.7464	4.4069	4.7445	7.6687	7.8675	3.1167	2.5740	9.3633	9.1969	2.5098	3.0632	10.2150	10.3649	1.7623	1.7612		12.4423	11.8470	11.7154
H30	7.2616	6.0144	8.5529	4.7162	9.8080	3.4892	11.0964	2.1743	12.3473	1.0893	7.3646	7.3646	6.1774	6.1774	8.6682	8.6682	4.8732	4.8732	9.8844	9.8844	3.7633	3.7633	11.1830	11.1830	2.4973	2.4973	13.2470	12.4423	12.4423		1.7623	1.7623
H31	6.6260	5.2377	7.7470	4.2203	9.1090	2.7984	10.2763	2.1655	11.6142	1.0900	6.7464	6.9716	5.1213	5.4144	7.8675	7.6687	4.7445	4.4069	9.1969	9.3633	2.5740	3.1167	10.3649	10.2150	3.0632	2.5098	12.4423	11.7154	11.8470	1.7623		1.7612
H32	6.6260	5.2377	7.7470	4.2203	9.1090	2.7984	10.2763	2.1655	11.6142	1.0900	6.9716	6.7464	5.4144	5.1213	7.6687	7.8675	4.4069	4.7445	9.3633	9.1969	3.1167	2.5740	10.2150	10.3649	2.5098	3.0632	12.4423	11.8470	11.7154	1.7623	1.7612

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.316		C1	C2	H13	109.196
C1	C2	H14	109.196		C1	C3	C5	113.319
C1	C3	H15	109.187		C1	C3	H16	109.187
C2	C1	C3	113.316		C2	C1	H11	109.196
C2	C1	H12	109.196		C2	C4	C6	113.319
C2	C4	H17	109.187		C2	C4	H18	109.187
C3	C1	H11	109.192		C3	C1	H12	109.192
C3	C5	C7	113.408		C3	C5	H19	109.200
C3	C5	H20	109.200		C4	C2	H13	109.192
C4	C2	H14	109.192		C4	C6	C8	113.408
C4	C6	H21	109.200		C4	C6	H22	109.200
C5	C3	H15	109.196		C5	C3	H16	109.196
C5	C7	C9	112.821		C5	C7	H23	109.044
C5	C7	H24	109.044		C6	C4	H17	109.196
C6	C4	H18	109.196		C6	C8	C10	112.821
C6	C8	H25	109.044		C6	C8	H26	109.044
C7	C5	H19	109.159		C7	C5	H20	109.159
C7	C9	H27	111.517		C7	C9	H28	110.767
C7	C9	H29	110.767		C8	C6	H21	109.159
C8	C6	H22	109.159		C8	C10	H30	111.517
C8	C10	H31	110.767		C8	C10	H32	110.767
C9	C7	H23	109.612		C9	C7	H24	109.612
C10	C8	H25	109.612		C10	C8	H26	109.612
H11	C1	H12	106.525		H13	C2	H14	106.525
H15	C3	H16	106.531		H17	C4	H18	106.531
H19	C5	H20	106.482		H21	C6	H22	106.482
H23	C7	H24	106.507		H25	C8	H26	106.507
H27	C9	H28	107.932		H27	C9	H29	107.932
H28	C9	H29	107.781		H30	C10	H31	107.932
H30	C10	H32	107.932		H31	C10	H32	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability