All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-68.934911
Energy at 298.15K	-68.958560
HF Energy	-67.693291
Nuclear repulsion energy	294.022572

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/CEP-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	3175	3014	0.00
2	Ag	3085	2928	0.00
3	Ag	3078	2922	0.00
4	Ag	3071	2915	0.00
5	Ag	3068	2912	0.00
6	Ag	3066	2911	0.00
7	Ag	1533	1455	0.00
8	Ag	1524	1447	0.00
9	Ag	1516	1440	0.00
10	Ag	1514	1438	0.00
11	Ag	1510	1433	0.00
12	Ag	1448	1375	0.00
13	Ag	1445	1372	0.00
14	Ag	1427	1355	0.00
15	Ag	1365	1296	0.00
16	Ag	1270	1205	0.00
17	Ag	1178	1119	0.00
18	Ag	1107	1051	0.00
19	Ag	1104	1048	0.00
20	Ag	1061	1007	0.00
21	Ag	1051	998	0.00
22	Ag	913	867	0.00
23	Ag	503	477	0.00
24	Ag	358	340	0.00
25	Ag	225	213	0.00
26	Ag	130	123	0.00
27	Au	3178	3018	175.28
28	Au	3156	2996	211.24
29	Au	3146	2986	0.19
30	Au	3130	2972	0.60
31	Au	3118	2960	0.23
32	Au	1529	1452	16.51
33	Au	1366	1297	0.07
34	Au	1360	1291	0.90
35	Au	1318	1251	0.07
36	Au	1239	1176	0.15
37	Au	1068	1014	0.28
38	Au	940	893	0.65
39	Au	811	770	0.86
40	Au	735	698	2.63
41	Au	702	667	11.33
42	Au	244	231	0.00
43	Au	154	147	0.00
44	Au	134	127	0.00
45	Au	52	50	0.00
46	Au	33	31	0.00
47	Bg	3178	3017	0.00
48	Bg	3152	2992	0.00
49	Bg	3138	2979	0.00
50	Bg	3123	2965	0.00
51	Bg	3111	2954	0.00
52	Bg	1529	1452	0.00
53	Bg	1368	1299	0.00
54	Bg	1353	1284	0.00
55	Bg	1347	1279	0.00
56	Bg	1279	1214	0.00
57	Bg	1200	1139	0.00
58	Bg	1008	957	0.00
59	Bg	872	828	0.00
60	Bg	764	725	0.00
61	Bg	719	683	0.00
62	Bg	243	231	0.00
63	Bg	168	159	0.00
64	Bg	107	101	0.00
65	Bg	82	78	0.00
66	Bu	3175	3014	90.67
67	Bu	3085	2929	112.59
68	Bu	3078	2922	124.26
69	Bu	3073	2918	115.77
70	Bu	3068	2913	0.04
71	Bu	3066	2911	0.05
72	Bu	1534	1456	20.31
73	Bu	1529	1452	0.82
74	Bu	1519	1442	0.57
75	Bu	1514	1437	0.22
76	Bu	1510	1434	0.03
77	Bu	1447	1373	5.76
78	Bu	1441	1368	1.92
79	Bu	1401	1330	0.75
80	Bu	1319	1252	1.19
81	Bu	1224	1162	1.77
82	Bu	1130	1073	7.38
83	Bu	1107	1051	0.50
84	Bu	1085	1030	0.37
85	Bu	1024	972	0.01
86	Bu	921	874	5.40
87	Bu	474	450	0.05
88	Bu	402	382	0.15
89	Bu	238	226	0.02
90	Bu	50	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67643.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 64220.4 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/CEP-31G*

A	B	C
0.27666	0.00835	0.00823

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

Geometric Data calculated at MP2/CEP-31G*

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	-1.422	1.372	0.000
C4	1.422	-1.372	0.000
C5	-1.422	2.915	0.000
C6	1.422	-2.915	0.000
C7	-2.842	3.519	0.000
C8	2.842	-3.519	0.000
C9	-2.823	5.064	0.000
C10	2.823	-5.064	0.000
H11	0.551	1.137	0.889
H12	0.551	1.137	-0.889
H13	-0.551	-1.137	0.889
H14	-0.551	-1.137	-0.889
H15	-1.972	1.006	-0.889
H16	-1.972	1.006	0.889
H17	1.972	-1.006	-0.889
H18	1.972	-1.006	0.889
H19	-0.869	3.279	0.889
H20	-0.869	3.279	-0.889
H21	0.869	-3.279	0.889
H22	0.869	-3.279	-0.889
H23	-3.390	3.152	-0.889
H24	-3.390	3.152	0.889
H25	3.390	-3.152	-0.889
H26	3.390	-3.152	0.889
H27	-3.847	5.480	0.000
H28	-2.296	5.447	0.893
H29	-2.296	5.447	-0.893
H30	3.847	-5.480	0.000
H31	2.296	-5.447	0.893
H32	2.296	-5.447	-0.893

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	1.5430	2.5720	2.5719	3.9510	3.9526	5.1461	5.1375	6.4824	1.1084	1.1084	2.1763	2.1763	2.1761	2.1761	2.8000	2.8000	2.7989	2.7989	4.2370	4.2370	4.2367	4.2367	5.2609	5.2609	6.0799	5.2851	5.2851	7.3401	6.6890	6.6890
C2	1.5428		2.5720	1.5430	3.9510	2.5719	5.1461	3.9526	6.4824	5.1375	2.1763	2.1763	1.1084	1.1084	2.8000	2.8000	2.1761	2.1761	4.2370	4.2370	2.7989	2.7989	5.2609	5.2609	4.2367	4.2367	7.3401	6.6890	6.6890	6.0799	5.2851	5.2851
C3	1.5430	2.5720		3.9512	1.5430	5.1439	2.5741	6.4881	3.9490	7.7095	2.1767	2.1767	2.8005	2.8005	1.1084	1.1084	4.2382	4.2382	2.1756	2.1756	5.2601	5.2601	2.7989	2.7989	6.6639	6.6639	4.7704	4.2627	4.2627	8.6430	7.8179	7.8179
C4	2.5720	1.5430	3.9512		5.1439	1.5430	6.4881	2.5741	7.7095	3.9490	2.8005	2.8005	2.1767	2.1767	4.2382	4.2382	1.1084	1.1084	5.2601	5.2601	2.1756	2.1756	6.6639	6.6639	2.7989	2.7989	8.6430	7.8179	7.8179	4.7704	4.2627	4.2627
C5	2.5719	3.9510	1.5430	5.1439		6.4861	1.5434	7.7181	2.5656	9.0375	2.8007	2.8007	4.2386	4.2386	2.1771	2.1771	5.2612	5.2612	1.1086	1.1086	6.6635	6.6635	2.1732	2.1732	7.7941	7.7941	3.5299	2.8241	2.8241	9.9109	9.1948	9.1948
C6	3.9510	2.5719	5.1439	1.5430	6.4861		7.7181	1.5434	9.0375	2.5656	4.2386	4.2386	2.8007	2.8007	5.2612	5.2612	2.1771	2.1771	6.6635	6.6635	1.1086	1.1086	7.7941	7.7941	2.1732	2.1732	9.9109	9.1948	9.1948	3.5299	2.8241	2.8241
C7	3.9526	5.1461	2.5741	6.4881	1.5434	7.7181		9.0461	1.5454	10.2836	4.2400	4.2400	5.2643	5.2643	2.8040	2.8040	6.6662	6.6662	2.1776	2.1776	7.7955	7.7955	1.1071	1.1071	9.1720	9.1720	2.2036	2.1942	2.1942	11.2121	10.3723	10.3723
C8	5.1461	3.9526	6.4881	2.5741	7.7181	1.5434	9.0461		10.2836	1.5454	5.2643	5.2643	4.2400	4.2400	6.6662	6.6662	2.8040	2.8040	7.7955	7.7955	2.1776	2.1776	9.1720	9.1720	1.1071	1.1071	11.2121	10.3723	10.3723	2.2036	2.1942	2.1942
C9	5.1375	6.4824	3.9490	7.7095	2.5656	9.0375	1.5454	10.2836		11.5952	5.2533	5.2533	6.6635	6.6635	4.2407	4.2407	7.7863	7.7863	2.7920	2.7920	9.1665	9.1665	2.1838	2.1838	10.3388	10.3388	1.1051	1.1054	1.1054	12.4762	11.7255	11.7255
C10	6.4824	5.1375	7.7095	3.9490	9.0375	2.5656	10.2836	1.5454	11.5952		6.6635	6.6635	5.2533	5.2533	7.7863	7.7863	4.2407	4.2407	9.1665	9.1665	2.7920	2.7920	10.3388	10.3388	2.1838	2.1838	12.4762	11.7255	11.7255	1.1051	1.1054	1.1054
H11	1.1084	2.1763	2.1767	2.8005	2.8007	4.2386	4.2400	5.2643	5.2533	6.6635		1.7787	2.5271	3.0903	3.0903	2.5270	3.1264	2.5711	2.5700	3.1255	4.4274	4.7713	4.7705	4.4267	5.4420	5.1432	6.2445	5.1659	5.4648	7.4454	6.8114	7.0408
H12	1.1084	2.1763	2.1767	2.8005	2.8007	4.2386	4.2400	5.2643	5.2533	6.6635	1.7787		3.0903	2.5271	2.5270	3.0903	2.5711	3.1264	3.1255	2.5700	4.7713	4.4274	4.4267	4.7705	5.1432	5.4420	6.2445	5.4648	5.1659	7.4454	7.0408	6.8114
H13	2.1763	1.1084	2.8005	2.1767	4.2386	2.8007	5.2643	4.2400	6.6635	5.2533	2.5271	3.0903		1.7787	3.1264	2.5711	3.0903	2.5270	4.4274	4.7713	2.5700	3.1255	5.4420	5.1432	4.7705	4.4267	7.4454	6.8114	7.0408	6.2445	5.1659	5.4648
H14	2.1763	1.1084	2.8005	2.1767	4.2386	2.8007	5.2643	4.2400	6.6635	5.2533	3.0903	2.5271	1.7787		2.5711	3.1264	2.5270	3.0903	4.7713	4.4274	3.1255	2.5700	5.1432	5.4420	4.4267	4.7705	7.4454	7.0408	6.8114	6.2445	5.4648	5.1659
H15	2.1761	2.8000	1.1084	4.2382	2.1771	5.2612	2.8040	6.6662	4.2407	7.7863	3.0903	2.5270	3.1264	2.5711		1.7788	4.4279	4.7719	3.0903	2.5270	5.4402	5.1411	2.5722	3.1271	6.7855	7.0147	4.9318	4.7968	4.4532	8.7587	7.9397	7.7370
H16	2.1761	2.8000	1.1084	4.2382	2.1771	5.2612	2.8040	6.6662	4.2407	7.7863	2.5270	3.0903	2.5711	3.1264	1.7788		4.7719	4.4279	2.5270	3.0903	5.1411	5.4402	3.1271	2.5722	7.0147	6.7855	4.9318	4.4532	4.7968	8.7587	7.7370	7.9397
H17	2.8000	2.1761	4.2382	1.1084	5.2612	2.1771	6.6662	2.8040	7.7863	4.2407	3.1264	2.5711	3.0903	2.5270	4.4279	4.7719		1.7788	5.4402	5.1411	3.0903	2.5270	6.7855	7.0147	2.5722	3.1271	8.7587	7.9397	7.7370	4.9318	4.7968	4.4532
H18	2.8000	2.1761	4.2382	1.1084	5.2612	2.1771	6.6662	2.8040	7.7863	4.2407	2.5711	3.1264	2.5270	3.0903	4.7719	4.4279	1.7788		5.1411	5.4402	2.5270	3.0903	7.0147	6.7855	3.1271	2.5722	8.7587	7.7370	7.9397	4.9318	4.4532	4.7968
H19	2.7989	4.2370	2.1756	5.2601	1.1086	6.6635	2.1776	7.7955	2.7920	9.1665	2.5700	3.1255	4.4274	4.7713	3.0903	2.5270	5.4402	5.1411		1.7788	6.7844	7.0137	3.0882	2.5248	7.9156	7.7133	3.8082	2.5958	3.1490	9.9873	9.2825	9.4521
H20	2.7989	4.2370	2.1756	5.2601	1.1086	6.6635	2.1776	7.7955	2.7920	9.1665	3.1255	2.5700	4.7713	4.4274	2.5270	3.0903	5.1411	5.4402	1.7788		7.0137	6.7844	2.5248	3.0882	7.7133	7.9156	3.8082	3.1490	2.5958	9.9873	9.4521	9.2825
H21	4.2370	2.7989	5.2601	2.1756	6.6635	1.1086	7.7955	2.1776	9.1665	2.7920	4.4274	4.7713	2.5700	3.1255	5.4402	5.1411	3.0903	2.5270	6.7844	7.0137		1.7788	7.9156	7.7133	3.0882	2.5248	9.9873	9.2825	9.4521	3.8082	2.5958	3.1490
H22	4.2370	2.7989	5.2601	2.1756	6.6635	1.1086	7.7955	2.1776	9.1665	2.7920	4.7713	4.4274	3.1255	2.5700	5.1411	5.4402	2.5270	3.0903	7.0137	6.7844	1.7788		7.7133	7.9156	2.5248	3.0882	9.9873	9.4521	9.2825	3.8082	3.1490	2.5958
H23	4.2367	5.2609	2.7989	6.6639	2.1732	7.7941	1.1071	9.1720	2.1838	10.3388	4.7705	4.4267	5.4420	5.1432	2.5722	3.1271	6.7855	7.0147	3.0882	2.5248	7.9156	7.7133		1.7779	9.2580	9.4272	2.5336	3.1052	2.5429	11.2991	10.4620	10.3091
H24	4.2367	5.2609	2.7989	6.6639	2.1732	7.7941	1.1071	9.1720	2.1838	10.3388	4.4267	4.7705	5.1432	5.4420	3.1271	2.5722	7.0147	6.7855	2.5248	3.0882	7.7133	7.9156	1.7779		9.4272	9.2580	2.5336	2.5429	3.1052	11.2991	10.3091	10.4620
H25	5.2609	4.2367	6.6639	2.7989	7.7941	2.1732	9.1720	1.1071	10.3388	2.1838	5.4420	5.1432	4.7705	4.4267	6.7855	7.0147	2.5722	3.1271	7.9156	7.7133	3.0882	2.5248	9.2580	9.4272		1.7779	11.2991	10.4620	10.3091	2.5336	3.1052	2.5429
H26	5.2609	4.2367	6.6639	2.7989	7.7941	2.1732	9.1720	1.1071	10.3388	2.1838	5.1432	5.4420	4.4267	4.7705	7.0147	6.7855	3.1271	2.5722	7.7133	7.9156	2.5248	3.0882	9.4272	9.2580	1.7779		11.2991	10.3091	10.4620	2.5336	2.5429	3.1052
H27	6.0799	7.3401	4.7704	8.6430	3.5299	9.9109	2.2036	11.2121	1.1051	12.4762	6.2445	6.2445	7.4454	7.4454	4.9318	4.9318	8.7587	8.7587	3.8082	3.8082	9.9873	9.9873	2.5336	2.5336	11.2991	11.2991		1.7896	1.7896	13.3905	12.5672	12.5672
H28	5.2851	6.6890	4.2627	7.8179	2.8241	9.1948	2.1942	10.3723	1.1054	11.7255	5.1659	5.4648	6.8114	7.0408	4.7968	4.4532	7.9397	7.7370	2.5958	3.1490	9.2825	9.4521	3.1052	2.5429	10.4620	10.3091	1.7896		1.7865	12.5672	11.8227	11.9570
H29	5.2851	6.6890	4.2627	7.8179	2.8241	9.1948	2.1942	10.3723	1.1054	11.7255	5.4648	5.1659	7.0408	6.8114	4.4532	4.7968	7.7370	7.9397	3.1490	2.5958	9.4521	9.2825	2.5429	3.1052	10.3091	10.4620	1.7896	1.7865		12.5672	11.9570	11.8227
H30	7.3401	6.0799	8.6430	4.7704	9.9109	3.5299	11.2121	2.2036	12.4762	1.1051	7.4454	7.4454	6.2445	6.2445	8.7587	8.7587	4.9318	4.9318	9.9873	9.9873	3.8082	3.8082	11.2991	11.2991	2.5336	2.5336	13.3905	12.5672	12.5672		1.7896	1.7896
H31	6.6890	5.2851	7.8179	4.2627	9.1948	2.8241	10.3723	2.1942	11.7255	1.1054	6.8114	7.0408	5.1659	5.4648	7.9397	7.7370	4.7968	4.4532	9.2825	9.4521	2.5958	3.1490	10.4620	10.3091	3.1052	2.5429	12.5672	11.8227	11.9570	1.7896		1.7865
H32	6.6890	5.2851	7.8179	4.2627	9.1948	2.8241	10.3723	2.1942	11.7255	1.1054	7.0408	6.8114	5.4648	5.1659	7.7370	7.9397	4.4532	4.7968	9.4521	9.2825	3.1490	2.5958	10.3091	10.4620	2.5429	3.1052	12.5672	11.9570	11.8227	1.7896	1.7865

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.917		C1	C2	H13	109.249
C1	C2	H14	109.249		C1	C3	C5	112.905
C1	C3	H15	109.218		C1	C3	H16	109.218
C2	C1	C3	112.917		C2	C1	H11	109.249
C2	C1	H12	109.249		C2	C4	C6	112.905
C2	C4	H17	109.218		C2	C4	H18	109.218
C3	C1	H11	109.262		C3	C1	H12	109.262
C3	C5	C7	113.027		C3	C5	H19	109.174
C3	C5	H20	109.174		C4	C2	H13	109.262
C4	C2	H14	109.262		C4	C6	C8	113.027
C4	C6	H21	109.174		C4	C6	H22	109.174
C5	C3	H15	109.295		C5	C3	H16	109.295
C5	C7	C9	112.318		C5	C7	H23	109.040
C5	C7	H24	109.040		C6	C4	H17	109.295
C6	C4	H18	109.295		C6	C8	C10	112.318
C6	C8	H25	109.040		C6	C8	H26	109.040
C7	C5	H19	109.289		C7	C5	H20	109.289
C7	C9	H27	111.404		C7	C9	H28	110.640
C7	C9	H29	110.640		C8	C6	H21	109.289
C8	C6	H22	109.289		C8	C10	H30	111.404
C8	C10	H31	110.640		C8	C10	H32	110.640
C9	C7	H23	109.730		C9	C7	H24	109.730
C10	C8	H25	109.730		C10	C8	H26	109.730
H11	C1	H12	106.710		H13	C2	H14	106.710
H15	C3	H16	106.721		H17	C4	H18	106.721
H19	C5	H20	106.690		H21	C6	H22	106.690
H23	C7	H24	106.824		H25	C8	H26	106.824
H27	C9	H28	108.109		H27	C9	H29	108.109
H28	C9	H29	107.812		H30	C10	H31	108.109
H30	C10	H32	108.109		H31	C10	H32	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability