All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-69.058884
Energy at 298.15K	-69.082479
HF Energy	-67.724606
Nuclear repulsion energy	295.234887

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-121G*

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	3153	3004	0.00
2	Ag	3058	2914	0.00
3	Ag	3056	2912	0.00
4	Ag	3045	2901	0.00
5	Ag	3041	2898	0.00
6	Ag	3038	2895	0.00
7	Ag	1546	1473	0.00
8	Ag	1535	1463	0.00
9	Ag	1525	1453	0.00
10	Ag	1522	1450	0.00
11	Ag	1518	1446	0.00
12	Ag	1445	1377	0.00
13	Ag	1431	1364	0.00
14	Ag	1421	1353	0.00
15	Ag	1360	1296	0.00
16	Ag	1273	1213	0.00
17	Ag	1169	1114	0.00
18	Ag	1099	1047	0.00
19	Ag	1095	1044	0.00
20	Ag	1052	1002	0.00
21	Ag	1040	991	0.00
22	Ag	907	864	0.00
23	Ag	503	479	0.00
24	Ag	360	343	0.00
25	Ag	224	213	0.00
26	Ag	132	126	0.00
27	Au	3153	3004	138.83
28	Au	3125	2977	205.45
29	Au	3113	2966	0.11
30	Au	3095	2949	0.49
31	Au	3083	2938	0.15
32	Au	1537	1465	16.17
33	Au	1353	1290	0.29
34	Au	1345	1282	0.97
35	Au	1309	1247	0.37
36	Au	1244	1185	0.02
37	Au	1046	996	0.06
38	Au	933	889	0.27
39	Au	806	768	0.42
40	Au	729	694	1.14
41	Au	691	659	5.56
42	Au	246	235	0.00
43	Au	144	137	0.00
44	Au	125	119	0.00
45	Au	45	43	0.00
46	Au	31	29	0.01
47	Bg	3153	3004	0.00
48	Bg	3120	2973	0.00
49	Bg	3104	2958	0.00
50	Bg	3088	2942	0.00
51	Bg	3081	2936	0.00
52	Bg	1537	1465	0.00
53	Bg	1355	1291	0.00
54	Bg	1338	1275	0.00
55	Bg	1333	1270	0.00
56	Bg	1275	1215	0.00
57	Bg	1225	1167	0.00
58	Bg	996	949	0.00
59	Bg	867	826	0.00
60	Bg	759	723	0.00
61	Bg	710	676	0.00
62	Bg	246	234	0.00
63	Bg	158	150	0.00
64	Bg	94	90	0.00
65	Bg	77	74	0.00
66	Bu	3153	3004	88.53
67	Bu	3058	2914	129.17
68	Bu	3056	2912	133.19
69	Bu	3050	2906	83.26
70	Bu	3041	2897	4.20
71	Bu	3039	2895	0.01
72	Bu	1548	1475	17.83
73	Bu	1541	1468	1.20
74	Bu	1530	1458	1.27
75	Bu	1522	1450	0.33
76	Bu	1518	1447	0.00
77	Bu	1445	1377	6.86
78	Bu	1431	1363	1.10
79	Bu	1396	1330	1.00
80	Bu	1317	1255	0.90
81	Bu	1230	1172	0.53
82	Bu	1125	1072	5.69
83	Bu	1099	1047	0.41
84	Bu	1076	1025	0.62
85	Bu	1011	964	0.01
86	Bu	915	872	3.69
87	Bu	475	453	0.01
88	Bu	402	383	0.16
89	Bu	240	229	0.00
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67241.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 64067.7 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-121G*

A	B	C
0.28106	0.00839	0.00827

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	0.000
C2	-0.000	-0.769	0.000
C3	-1.414	1.373	0.000
C4	1.414	-1.373	0.000
C5	-1.414	2.910	0.000
C6	1.414	-2.910	0.000
C7	-2.827	3.516	0.000
C8	2.827	-3.516	0.000
C9	-2.813	5.054	0.000
C10	2.813	-5.054	0.000
H11	0.549	1.131	0.883
H12	0.549	1.131	-0.883
H13	-0.549	-1.131	0.883
H14	-0.549	-1.131	-0.883
H15	-1.962	1.010	-0.883
H16	-1.962	1.010	0.883
H17	1.962	-1.010	-0.883
H18	1.962	-1.010	0.883
H19	-0.865	3.271	0.883
H20	-0.865	3.271	-0.883
H21	0.865	-3.271	0.883
H22	0.865	-3.271	-0.883
H23	-3.371	3.153	-0.882
H24	-3.371	3.153	0.882
H25	3.371	-3.153	-0.882
H26	3.371	-3.153	0.882
H27	-3.829	5.464	0.000
H28	-2.294	5.437	0.887
H29	-2.294	5.437	-0.887
H30	3.829	-5.464	0.000
H31	2.294	-5.437	0.887
H32	2.294	-5.437	-0.887

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		1.5376	1.5376	2.5658	2.5660	3.9410	3.9421	5.1332	5.1264	6.4668	1.1003	1.1003	2.1653	2.1653	2.1648	2.1648	2.7912	2.7912	2.7911	2.7911	4.2247	4.2247	4.2224	4.2224	5.2459	5.2459	6.0591	5.2764	5.2764	7.3152	6.6752	6.6752
C2	1.5376		2.5658	1.5376	3.9410	2.5660	5.1332	3.9421	6.4668	5.1264	2.1653	2.1653	1.1003	1.1003	2.7912	2.7912	2.1648	2.1648	4.2247	4.2247	2.7911	2.7911	5.2459	5.2459	4.2224	4.2224	7.3152	6.6752	6.6752	6.0591	5.2764	5.2764
C3	1.5376	2.5658		3.9409	1.5374	5.1318	2.5674	6.4716	3.9386	7.6922	2.1652	2.1652	2.7917	2.7917	1.1003	1.1003	4.2249	4.2249	2.1644	2.1644	5.2476	5.2476	2.7891	2.7891	6.6447	6.6447	4.7515	4.2521	4.2521	8.6157	7.8039	7.8039
C4	2.5658	1.5376	3.9409		5.1318	1.5374	6.4716	2.5674	7.6922	3.9386	2.7917	2.7917	2.1652	2.1652	4.2249	4.2249	1.1003	1.1003	5.2476	5.2476	2.1644	2.1644	6.6447	6.6447	2.7891	2.7891	8.6157	7.8039	7.8039	4.7515	4.2521	4.2521
C5	2.5660	3.9410	1.5374	5.1318		6.4705	1.5374	7.6992	2.5604	9.0164	2.7921	2.7921	4.2255	4.2255	2.1652	2.1652	5.2479	5.2479	1.1003	1.1003	6.6468	6.6468	2.1609	2.1609	7.7737	7.7737	3.5155	2.8189	2.8189	9.8801	9.1762	9.1762
C6	3.9410	2.5660	5.1318	1.5374	6.4705		7.6992	1.5374	9.0164	2.5604	4.2255	4.2255	2.7921	2.7921	5.2479	5.2479	2.1652	2.1652	6.6468	6.6468	1.1003	1.1003	7.7737	7.7737	2.1609	2.1609	9.8801	9.1762	9.1762	3.5155	2.8189	2.8189
C7	3.9421	5.1332	2.5674	6.4716	1.5374	7.6992		9.0230	1.5381	10.2596	4.2263	4.2263	5.2500	5.2500	2.7942	2.7942	6.6480	6.6480	2.1647	2.1647	7.7768	7.7768	1.0989	1.0989	9.1469	9.1469	2.1909	2.1816	2.1816	11.1781	10.3520	10.3520
C8	5.1332	3.9421	6.4716	2.5674	7.6992	1.5374	9.0230		10.2596	1.5381	5.2500	5.2500	4.2263	4.2263	6.6480	6.6480	2.7942	2.7942	7.7768	7.7768	2.1647	2.1647	9.1469	9.1469	1.0989	1.0989	11.1781	10.3520	10.3520	2.1909	2.1816	2.1816
C9	5.1264	6.4668	3.9386	7.6922	2.5604	9.0164	1.5381	10.2596		11.5687	5.2415	5.2415	6.6453	6.6453	4.2259	4.2259	7.7688	7.7688	2.7843	2.7843	9.1444	9.1444	2.1696	2.1696	10.3139	10.3139	1.0959	1.0964	1.0964	12.4402	11.7017	11.7017
C10	6.4668	5.1264	7.6922	3.9386	9.0164	2.5604	10.2596	1.5381	11.5687		6.6453	6.6453	5.2415	5.2415	7.7688	7.7688	4.2259	4.2259	9.1444	9.1444	2.7843	2.7843	10.3139	10.3139	2.1696	2.1696	12.4402	11.7017	11.7017	1.0959	1.0964	1.0964
H11	1.1003	2.1653	2.1652	2.7917	2.7921	4.2255	4.2263	5.2500	5.2415	6.6453		1.7654	2.5133	3.0714	3.0711	2.5129	3.1140	2.5652	2.5652	3.1141	4.4131	4.7532	4.7507	4.4106	5.4249	5.1297	6.2228	5.1597	5.4546	7.4186	6.7956	7.0221
H12	1.1003	2.1653	2.1652	2.7917	2.7921	4.2255	4.2263	5.2500	5.2415	6.6453	1.7654		3.0714	2.5133	2.5129	3.0711	2.5652	3.1140	3.1141	2.5652	4.7532	4.4131	4.4106	4.7507	5.1297	5.4249	6.2228	5.4546	5.1597	7.4186	7.0221	6.7956
H13	2.1653	1.1003	2.7917	2.1652	4.2255	2.7921	5.2500	4.2263	6.6453	5.2415	2.5133	3.0714		1.7654	3.1140	2.5652	3.0711	2.5129	4.4131	4.7532	2.5652	3.1141	5.4249	5.1297	4.7507	4.4106	7.4186	6.7956	7.0221	6.2228	5.1597	5.4546
H14	2.1653	1.1003	2.7917	2.1652	4.2255	2.7921	5.2500	4.2263	6.6453	5.2415	3.0714	2.5133	1.7654		2.5652	3.1140	2.5129	3.0711	4.7532	4.4131	3.1141	2.5652	5.1297	5.4249	4.4106	4.7507	7.4186	7.0221	6.7956	6.2228	5.4546	5.1597
H15	2.1648	2.7912	1.1003	4.2249	2.1652	5.2479	2.7942	6.6480	4.2259	7.7688	3.0711	2.5129	3.1140	2.5652		1.7656	4.4129	4.7530	3.0709	2.5125	5.4258	5.1304	2.5645	3.1133	6.7653	6.9918	4.9097	4.7788	4.4392	8.7311	7.9250	7.7249
H16	2.1648	2.7912	1.1003	4.2249	2.1652	5.2479	2.7942	6.6480	4.2259	7.7688	2.5129	3.0711	2.5652	3.1140	1.7656		4.7530	4.4129	2.5125	3.0709	5.1304	5.4258	3.1133	2.5645	6.9918	6.7653	4.9097	4.4392	4.7788	8.7311	7.7249	7.9250
H17	2.7912	2.1648	4.2249	1.1003	5.2479	2.1652	6.6480	2.7942	7.7688	4.2259	3.1140	2.5652	3.0711	2.5129	4.4129	4.7530		1.7656	5.4258	5.1304	3.0709	2.5125	6.7653	6.9918	2.5645	3.1133	8.7311	7.9250	7.7249	4.9097	4.7788	4.4392
H18	2.7912	2.1648	4.2249	1.1003	5.2479	2.1652	6.6480	2.7942	7.7688	4.2259	2.5652	3.1140	2.5129	3.0711	4.7530	4.4129	1.7656		5.1304	5.4258	2.5125	3.0709	6.9918	6.7653	3.1133	2.5645	8.7311	7.7249	7.9250	4.9097	4.4392	4.7788
H19	2.7911	4.2247	2.1644	5.2476	1.1003	6.6468	2.1647	7.7768	2.7843	9.1444	2.5652	3.1141	4.4131	4.7532	3.0709	2.5125	5.4258	5.1304		1.7658	6.7672	6.9938	3.0676	2.5088	7.8949	7.6950	3.7913	2.5945	3.1404	9.9561	9.2634	9.4309
H20	2.7911	4.2247	2.1644	5.2476	1.1003	6.6468	2.1647	7.7768	2.7843	9.1444	3.1141	2.5652	4.7532	4.4131	2.5125	3.0709	5.1304	5.4258	1.7658		6.9938	6.7672	2.5088	3.0676	7.6950	7.8949	3.7913	3.1404	2.5945	9.9561	9.4309	9.2634
H21	4.2247	2.7911	5.2476	2.1644	6.6468	1.1003	7.7768	2.1647	9.1444	2.7843	4.4131	4.7532	2.5652	3.1141	5.4258	5.1304	3.0709	2.5125	6.7672	6.9938		1.7658	7.8949	7.6950	3.0676	2.5088	9.9561	9.2634	9.4309	3.7913	2.5945	3.1404
H22	4.2247	2.7911	5.2476	2.1644	6.6468	1.1003	7.7768	2.1647	9.1444	2.7843	4.7532	4.4131	3.1141	2.5652	5.1304	5.4258	2.5125	3.0709	6.9938	6.7672	1.7658		7.6950	7.8949	2.5088	3.0676	9.9561	9.4309	9.2634	3.7913	3.1404	2.5945
H23	4.2224	5.2459	2.7891	6.6447	2.1609	7.7737	1.0989	9.1469	2.1696	10.3139	4.7507	4.4106	5.4249	5.1297	2.5645	3.1133	6.7653	6.9918	3.0676	2.5088	7.8949	7.6950		1.7647	9.2314	9.3985	2.5164	3.0837	2.5259	11.2639	10.4404	10.2895
H24	4.2224	5.2459	2.7891	6.6447	2.1609	7.7737	1.0989	9.1469	2.1696	10.3139	4.4106	4.7507	5.1297	5.4249	3.1133	2.5645	6.9918	6.7653	2.5088	3.0676	7.6950	7.8949	1.7647		9.3985	9.2314	2.5164	2.5259	3.0837	11.2639	10.2895	10.4404
H25	5.2459	4.2224	6.6447	2.7891	7.7737	2.1609	9.1469	1.0989	10.3139	2.1696	5.4249	5.1297	4.7507	4.4106	6.7653	6.9918	2.5645	3.1133	7.8949	7.6950	3.0676	2.5088	9.2314	9.3985		1.7647	11.2639	10.4404	10.2895	2.5164	3.0837	2.5259
H26	5.2459	4.2224	6.6447	2.7891	7.7737	2.1609	9.1469	1.0989	10.3139	2.1696	5.1297	5.4249	4.4106	4.7507	6.9918	6.7653	3.1133	2.5645	7.6950	7.8949	2.5088	3.0676	9.3985	9.2314	1.7647		11.2639	10.2895	10.4404	2.5164	2.5259	3.0837
H27	6.0591	7.3152	4.7515	8.6157	3.5155	9.8801	2.1909	11.1781	1.0959	12.4402	6.2228	6.2228	7.4186	7.4186	4.9097	4.9097	8.7311	8.7311	3.7913	3.7913	9.9561	9.9561	2.5164	2.5164	11.2639	11.2639		1.7733	1.7733	13.3448	12.5345	12.5345
H28	5.2764	6.6752	4.2521	7.8039	2.8189	9.1762	2.1816	10.3520	1.0964	11.7017	5.1597	5.4546	6.7956	7.0221	4.7788	4.4392	7.9250	7.7249	2.5945	3.1404	9.2634	9.4309	3.0837	2.5259	10.4404	10.2895	1.7733		1.7732	12.5345	11.8020	11.9345
H29	5.2764	6.6752	4.2521	7.8039	2.8189	9.1762	2.1816	10.3520	1.0964	11.7017	5.4546	5.1597	7.0221	6.7956	4.4392	4.7788	7.7249	7.9250	3.1404	2.5945	9.4309	9.2634	2.5259	3.0837	10.2895	10.4404	1.7733	1.7732		12.5345	11.9345	11.8020
H30	7.3152	6.0591	8.6157	4.7515	9.8801	3.5155	11.1781	2.1909	12.4402	1.0959	7.4186	7.4186	6.2228	6.2228	8.7311	8.7311	4.9097	4.9097	9.9561	9.9561	3.7913	3.7913	11.2639	11.2639	2.5164	2.5164	13.3448	12.5345	12.5345		1.7733	1.7733
H31	6.6752	5.2764	7.8039	4.2521	9.1762	2.8189	10.3520	2.1816	11.7017	1.0964	6.7956	7.0221	5.1597	5.4546	7.9250	7.7249	4.7788	4.4392	9.2634	9.4309	2.5945	3.1404	10.4404	10.2895	3.0837	2.5259	12.5345	11.8020	11.9345	1.7733		1.7732
H32	6.6752	5.2764	7.8039	4.2521	9.1762	2.8189	10.3520	2.1816	11.7017	1.0964	7.0221	6.7956	5.4546	5.1597	7.7249	7.9250	4.4392	4.7788	9.4309	9.2634	3.1404	2.5945	10.2895	10.4404	2.5259	3.0837	12.5345	11.9345	11.8020	1.7733	1.7732

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.095		C1	C2	H13	109.212
C1	C2	H14	109.212		C1	C3	C5	113.120
C1	C3	H15	109.183		C1	C3	H16	109.183
C2	C1	C3	113.095		C2	C1	H11	109.212
C2	C1	H12	109.212		C2	C4	C6	113.120
C2	C4	H17	109.183		C2	C4	H18	109.183
C3	C1	H11	109.213		C3	C1	H12	109.213
C3	C5	C7	113.226		C3	C5	H19	109.157
C3	C5	H20	109.157		C4	C2	H13	109.213
C4	C2	H14	109.213		C4	C6	C8	113.226
C4	C6	H21	109.157		C4	C6	H22	109.157
C5	C3	H15	109.222		C5	C3	H16	109.222
C5	C7	C9	112.713		C5	C7	H23	108.967
C5	C7	H24	108.967		C6	C4	H17	109.222
C6	C4	H18	109.222		C6	C8	C10	112.713
C6	C8	H25	108.967		C6	C8	H26	108.967
C7	C5	H19	109.186		C7	C5	H20	109.186
C7	C9	H27	111.459		C7	C9	H28	110.687
C7	C9	H29	110.687		C8	C6	H21	109.186
C8	C6	H22	109.186		C8	C10	H30	111.459
C8	C10	H31	110.687		C8	C10	H32	110.687
C9	C7	H23	109.596		C9	C7	H24	109.596
C10	C8	H25	109.596		C10	C8	H26	109.596
H11	C1	H12	106.695		H13	C2	H14	106.695
H15	C3	H16	106.708		H17	C4	H18	106.708
H19	C5	H20	106.722		H21	C6	H22	106.722
H23	C7	H24	106.824		H25	C8	H26	106.824
H27	C9	H28	107.975		H27	C9	H29	107.975
H28	C9	H29	107.925		H30	C10	H31	107.975
H30	C10	H32	107.975		H31	C10	H32	107.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability