All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-392.983548
Energy at 298.15K	-393.007353
HF Energy	-391.532724
Nuclear repulsion energy	516.435542

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/cc-pVDZ

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	3176	3025	0.00
2	Ag	3076	2930	0.00
3	Ag	3072	2926	0.00
4	Ag	3059	2914	0.00
5	Ag	3056	2911	0.00
6	Ag	3054	2909	0.00
7	Ag	1505	1434	0.00
8	Ag	1495	1424	0.00
9	Ag	1484	1414	0.00
10	Ag	1480	1410	0.00
11	Ag	1476	1406	0.00
12	Ag	1415	1348	0.00
13	Ag	1413	1346	0.00
14	Ag	1400	1334	0.00
15	Ag	1343	1279	0.00
16	Ag	1262	1202	0.00
17	Ag	1170	1114	0.00
18	Ag	1108	1055	0.00
19	Ag	1106	1054	0.00
20	Ag	1058	1008	0.00
21	Ag	1051	1001	0.00
22	Ag	912	868	0.00
23	Ag	504	480	0.00
24	Ag	358	341	0.00
25	Ag	227	216	0.00
26	Ag	131	124	0.00
27	Au	3173	3022	83.49
28	Au	3136	2987	179.59
29	Au	3126	2978	0.45
30	Au	3110	2962	0.48
31	Au	3098	2951	0.23
32	Au	1497	1426	12.95
33	Au	1337	1273	0.18
34	Au	1329	1266	0.74
35	Au	1294	1232	0.10
36	Au	1225	1167	0.02
37	Au	1041	992	0.11
38	Au	927	883	0.46
39	Au	804	766	0.64
40	Au	744	708	1.80
41	Au	740	705	4.23
42	Au	262	249	0.00
43	Au	157	149	0.00
44	Au	135	129	0.00
45	Au	52	50	0.00
46	Au	33	31	0.00
47	Bg	3173	3022	0.00
48	Bg	3132	2983	0.00
49	Bg	3118	2970	0.00
50	Bg	3102	2955	0.00
51	Bg	3096	2949	0.00
52	Bg	1497	1426	0.00
53	Bg	1338	1275	0.00
54	Bg	1322	1259	0.00
55	Bg	1319	1256	0.00
56	Bg	1259	1199	0.00
57	Bg	1206	1149	0.00
58	Bg	990	943	0.00
59	Bg	862	821	0.00
60	Bg	763	727	0.00
61	Bg	739	704	0.00
62	Bg	261	248	0.00
63	Bg	171	163	0.00
64	Bg	106	101	0.00
65	Bg	82	78	0.00
66	Bu	3176	3025	61.72
67	Bu	3076	2930	50.30
68	Bu	3072	2926	140.77
69	Bu	3064	2918	87.42
70	Bu	3056	2910	5.45
71	Bu	3054	2909	0.27
72	Bu	1506	1434	10.66
73	Bu	1501	1430	0.75
74	Bu	1489	1419	0.45
75	Bu	1480	1410	0.33
76	Bu	1476	1406	0.00
77	Bu	1415	1348	2.52
78	Bu	1411	1344	1.16
79	Bu	1377	1312	1.54
80	Bu	1303	1241	2.21
81	Bu	1221	1163	5.28
82	Bu	1123	1070	2.04
83	Bu	1108	1055	0.21
84	Bu	1088	1036	0.37
85	Bu	1024	975	0.01
86	Bu	918	875	3.18
87	Bu	474	451	0.03
88	Bu	404	385	0.13
89	Bu	238	227	0.01
90	Bu	50	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67123.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 63935.3 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/cc-pVDZ

A	B	C
0.28068	0.00844	0.00832

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.406	1.372	0.000
C4	1.406	-1.372	0.000
C5	-1.406	2.903	0.000
C6	1.406	-2.903	0.000
C7	-2.812	3.511	0.000
C8	2.812	-3.511	0.000
C9	-2.796	5.041	0.000
C10	2.796	-5.041	0.000
H11	0.555	1.131	0.886
H12	0.555	1.131	-0.886
H13	-0.555	-1.131	0.886
H14	-0.555	-1.131	-0.886
H15	-1.961	1.006	-0.886
H16	-1.961	1.006	0.886
H17	1.961	-1.006	-0.886
H18	1.961	-1.006	0.886
H19	-0.851	3.268	0.886
H20	-0.851	3.268	-0.886
H21	0.851	-3.268	0.886
H22	0.851	-3.268	-0.886
H23	-3.365	3.144	-0.885
H24	-3.365	3.144	0.885
H25	3.365	-3.144	-0.885
H26	3.365	-3.144	0.885
H27	-3.817	5.458	0.000
H28	-2.272	5.429	0.891
H29	-2.272	5.429	-0.891
H30	3.817	-5.458	0.000
H31	2.272	-5.429	0.891
H32	2.272	-5.429	-0.891

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		1.5313	1.5313	2.5586	2.5584	3.9288	3.9293	5.1177	5.1086	6.4449	1.1074	1.1074	2.1654	2.1654	2.1654	2.1654	2.7877	2.7877	2.7878	2.7878	4.2168	4.2168	4.2143	4.2143	5.2334	5.2334	6.0487	5.2632	5.2632	7.3008	6.6578	6.6578
C2	1.5313		2.5586	1.5313	3.9288	2.5584	5.1177	3.9293	6.4449	5.1086	2.1654	2.1654	1.1074	1.1074	2.7877	2.7877	2.1654	2.1654	4.2168	4.2168	2.7878	2.7878	5.2334	5.2334	4.2143	4.2143	7.3008	6.6578	6.6578	6.0487	5.2632	5.2632
C3	1.5313	2.5586		3.9291	1.5311	5.1170	2.5591	6.4520	3.9237	7.6672	2.1656	2.1656	2.7878	2.7878	1.1074	1.1074	4.2167	4.2167	2.1656	2.1656	5.2354	5.2354	2.7855	2.7855	6.6284	6.6284	4.7442	4.2428	4.2428	8.5981	7.7829	7.7829
C4	2.5586	1.5313	3.9291		5.1170	1.5311	6.4520	2.5591	7.6672	3.9237	2.7878	2.7878	2.1656	2.1656	4.2167	4.2167	1.1074	1.1074	5.2354	5.2354	2.1656	2.1656	6.6284	6.6284	2.7855	2.7855	8.5981	7.7829	7.7829	4.7442	4.2428	4.2428
C5	2.5584	3.9288	1.5311	5.1170		6.4511	1.5312	7.6761	2.5503	8.9870	2.7879	2.7879	4.2166	4.2166	2.1655	2.1655	5.2352	5.2352	1.1076	1.1076	6.6304	6.6304	2.1628	2.1628	7.7529	7.7529	3.5128	2.8148	2.8148	9.8583	9.1510	9.1510
C6	3.9288	2.5584	5.1170	1.5311	6.4511		7.6761	1.5312	8.9870	2.5503	4.2166	4.2166	2.7879	2.7879	5.2352	5.2352	2.1655	2.1655	6.6304	6.6304	1.1076	1.1076	7.7529	7.7529	2.1628	2.1628	9.8583	9.1510	9.1510	3.5128	2.8148	2.8148
C7	3.9293	5.1177	2.5591	6.4520	1.5312	7.6761		8.9954	1.5306	10.2263	4.2171	4.2171	5.2362	5.2362	2.7890	2.7890	6.6309	6.6309	2.1654	2.1654	7.7557	7.7557	1.1063	1.1063	9.1220	9.1220	2.1916	2.1825	2.1825	11.1522	10.3224	10.3224
C8	5.1177	3.9293	6.4520	2.5591	7.6761	1.5312	8.9954		10.2263	1.5306	5.2362	5.2362	4.2171	4.2171	6.6309	6.6309	2.7890	2.7890	7.7557	7.7557	2.1654	2.1654	9.1220	9.1220	1.1063	1.1063	11.1522	10.3224	10.3224	2.1916	2.1825	2.1825
C9	5.1086	6.4449	3.9237	7.6672	2.5503	8.9870	1.5306	10.2263		11.5293	5.2256	5.2256	6.6256	6.6256	4.2142	4.2142	7.7454	7.7454	2.7771	2.7771	9.1176	9.1176	2.1695	2.1695	10.2826	10.2826	1.1026	1.1037	1.1037	12.4082	11.6662	11.6662
C10	6.4449	5.1086	7.6672	3.9237	8.9870	2.5503	10.2263	1.5306	11.5293		6.6256	6.6256	5.2256	5.2256	7.7454	7.7454	4.2142	4.2142	9.1176	9.1176	2.7771	2.7771	10.2826	10.2826	2.1695	2.1695	12.4082	11.6662	11.6662	1.1026	1.1037	1.1037
H11	1.1074	2.1654	2.1656	2.7878	2.7879	4.2166	4.2171	5.2362	5.2256	6.6256		1.7718	2.5193	3.0800	3.0800	2.5194	3.1119	2.5582	2.5585	3.1121	4.4090	4.7516	4.7492	4.4066	5.4131	5.1151	6.2149	5.1447	5.4428	7.4050	6.7805	7.0094
H12	1.1074	2.1654	2.1656	2.7878	2.7879	4.2166	4.2171	5.2362	5.2256	6.6256	1.7718		3.0800	2.5193	2.5194	3.0800	2.5582	3.1119	3.1121	2.5585	4.7516	4.4090	4.4066	4.7492	5.1151	5.4131	6.2149	5.4428	5.1447	7.4050	7.0094	6.7805
H13	2.1654	1.1074	2.7878	2.1656	4.2166	2.7879	5.2362	4.2171	6.6256	5.2256	2.5193	3.0800		1.7718	3.1119	2.5582	3.0800	2.5194	4.4090	4.7516	2.5585	3.1121	5.4131	5.1151	4.7492	4.4066	7.4050	6.7805	7.0094	6.2149	5.1447	5.4428
H14	2.1654	1.1074	2.7878	2.1656	4.2166	2.7879	5.2362	4.2171	6.6256	5.2256	3.0800	2.5193	1.7718		2.5582	3.1119	2.5194	3.0800	4.7516	4.4090	3.1121	2.5585	5.1151	5.4131	4.4066	4.7492	7.4050	7.0094	6.7805	6.2149	5.4428	5.1447
H15	2.1654	2.7877	1.1074	4.2167	2.1655	5.2352	2.7890	6.6309	4.2142	7.7454	3.0800	2.5194	3.1119	2.5582		1.7718	4.4087	4.7514	3.0803	2.5197	5.4148	5.1167	2.5569	3.1103	6.7520	6.9804	4.9035	4.7759	4.4331	8.7155	7.9052	7.7029
H16	2.1654	2.7877	1.1074	4.2167	2.1655	5.2352	2.7890	6.6309	4.2142	7.7454	2.5194	3.0800	2.5582	3.1119	1.7718		4.7514	4.4087	2.5197	3.0803	5.1167	5.4148	3.1103	2.5569	6.9804	6.7520	4.9035	4.4331	4.7759	8.7155	7.7029	7.9052
H17	2.7877	2.1654	4.2167	1.1074	5.2352	2.1655	6.6309	2.7890	7.7454	4.2142	3.1119	2.5582	3.0800	2.5194	4.4087	4.7514		1.7718	5.4148	5.1167	3.0803	2.5197	6.7520	6.9804	2.5569	3.1103	8.7155	7.9052	7.7029	4.9035	4.7759	4.4331
H18	2.7877	2.1654	4.2167	1.1074	5.2352	2.1655	6.6309	2.7890	7.7454	4.2142	2.5582	3.1119	2.5194	3.0800	4.7514	4.4087	1.7718		5.1167	5.4148	2.5197	3.0803	6.9804	6.7520	3.1103	2.5569	8.7155	7.7029	7.9052	4.9035	4.4331	4.7759
H19	2.7878	4.2168	2.1656	5.2354	1.1076	6.6304	2.1654	7.7557	2.7771	9.1176	2.5585	3.1121	4.4090	4.7516	3.0803	2.5197	5.4148	5.1167		1.7717	6.7545	6.9829	3.0778	2.5172	7.8753	7.6736	3.7919	2.5862	3.1377	9.9358	9.2408	9.4100
H20	2.7878	4.2168	2.1656	5.2354	1.1076	6.6304	2.1654	7.7557	2.7771	9.1176	3.1121	2.5585	4.7516	4.4090	2.5197	3.0803	5.1167	5.4148	1.7717		6.9829	6.7545	2.5172	3.0778	7.6736	7.8753	3.7919	3.1377	2.5862	9.9358	9.4100	9.2408
H21	4.2168	2.7878	5.2354	2.1656	6.6304	1.1076	7.7557	2.1654	9.1176	2.7771	4.4090	4.7516	2.5585	3.1121	5.4148	5.1167	3.0803	2.5197	6.7545	6.9829		1.7717	7.8753	7.6736	3.0778	2.5172	9.9358	9.2408	9.4100	3.7919	2.5862	3.1377
H22	4.2168	2.7878	5.2354	2.1656	6.6304	1.1076	7.7557	2.1654	9.1176	2.7771	4.7516	4.4090	3.1121	2.5585	5.1167	5.4148	2.5197	3.0803	6.9829	6.7545	1.7717		7.6736	7.8753	2.5172	3.0778	9.9358	9.4100	9.2408	3.7919	3.1377	2.5862
H23	4.2143	5.2334	2.7855	6.6284	2.1628	7.7529	1.1063	9.1220	2.1695	10.2826	4.7492	4.4066	5.4131	5.1151	2.5569	3.1103	6.7520	6.9804	3.0778	2.5172	7.8753	7.6736		1.7702	9.2097	9.3783	2.5186	3.0932	2.5327	11.2405	10.4124	10.2598
H24	4.2143	5.2334	2.7855	6.6284	2.1628	7.7529	1.1063	9.1220	2.1695	10.2826	4.4066	4.7492	5.1151	5.4131	3.1103	2.5569	6.9804	6.7520	2.5172	3.0778	7.6736	7.8753	1.7702		9.3783	9.2097	2.5186	2.5327	3.0932	11.2405	10.2598	10.4124
H25	5.2334	4.2143	6.6284	2.7855	7.7529	2.1628	9.1220	1.1063	10.2826	2.1695	5.4131	5.1151	4.7492	4.4066	6.7520	6.9804	2.5569	3.1103	7.8753	7.6736	3.0778	2.5172	9.2097	9.3783		1.7702	11.2405	10.4124	10.2598	2.5186	3.0932	2.5327
H26	5.2334	4.2143	6.6284	2.7855	7.7529	2.1628	9.1220	1.1063	10.2826	2.1695	5.1151	5.4131	4.4066	4.7492	6.9804	6.7520	3.1103	2.5569	7.6736	7.8753	2.5172	3.0778	9.3783	9.2097	1.7702		11.2405	10.2598	10.4124	2.5186	2.5327	3.0932
H27	6.0487	7.3008	4.7442	8.5981	3.5128	9.8583	2.1916	11.1522	1.1026	12.4082	6.2149	6.2149	7.4050	7.4050	4.9035	4.9035	8.7155	8.7155	3.7919	3.7919	9.9358	9.9358	2.5186	2.5186	11.2405	11.2405		1.7833	1.7833	13.3204	12.5057	12.5057
H28	5.2632	6.6578	4.2428	7.7829	2.8148	9.1510	2.1825	10.3224	1.1037	11.6662	5.1447	5.4428	6.7805	7.0094	4.7759	4.4331	7.9052	7.7029	2.5862	3.1377	9.2408	9.4100	3.0932	2.5327	10.4124	10.2598	1.7833		1.7816	12.5057	11.7702	11.9043
H29	5.2632	6.6578	4.2428	7.7829	2.8148	9.1510	2.1825	10.3224	1.1037	11.6662	5.4428	5.1447	7.0094	6.7805	4.4331	4.7759	7.7029	7.9052	3.1377	2.5862	9.4100	9.2408	2.5327	3.0932	10.2598	10.4124	1.7833	1.7816		12.5057	11.9043	11.7702
H30	7.3008	6.0487	8.5981	4.7442	9.8583	3.5128	11.1522	2.1916	12.4082	1.1026	7.4050	7.4050	6.2149	6.2149	8.7155	8.7155	4.9035	4.9035	9.9358	9.9358	3.7919	3.7919	11.2405	11.2405	2.5186	2.5186	13.3204	12.5057	12.5057		1.7833	1.7833
H31	6.6578	5.2632	7.7829	4.2428	9.1510	2.8148	10.3224	2.1825	11.6662	1.1037	6.7805	7.0094	5.1447	5.4428	7.9052	7.7029	4.7759	4.4331	9.2408	9.4100	2.5862	3.1377	10.4124	10.2598	3.0932	2.5327	12.5057	11.7702	11.9043	1.7833		1.7816
H32	6.6578	5.2632	7.7829	4.2428	9.1510	2.8148	10.3224	2.1825	11.6662	1.1037	7.0094	6.7805	5.4428	5.1447	7.7029	7.9052	4.4331	4.7759	9.4100	9.2408	3.1377	2.5862	10.2598	10.4124	2.5327	3.0932	12.5057	11.9043	11.7702	1.7833	1.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.324		C1	C2	H13	109.249
C1	C2	H14	109.249		C1	C3	C5	113.322
C1	C3	H15	109.243		C1	C3	H16	109.243
C2	C1	C3	113.324		C2	C1	H11	109.249
C2	C1	H12	109.249		C2	C4	C6	113.322
C2	C4	H17	109.243		C2	C4	H18	109.243
C3	C1	H11	109.259		C3	C1	H12	109.259
C3	C5	C7	113.380		C3	C5	H19	109.263
C3	C5	H20	109.263		C4	C2	H13	109.259
C4	C2	H14	109.259		C4	C6	C8	113.380
C4	C6	H21	109.263		C4	C6	H22	109.263
C5	C3	H15	109.266		C5	C3	H16	109.266
C5	C7	C9	112.805		C5	C7	H23	109.108
C5	C7	H24	109.108		C6	C4	H17	109.266
C6	C4	H18	109.266		C6	C8	C10	112.805
C6	C8	H25	109.108		C6	C8	H26	109.108
C7	C5	H19	109.234		C7	C5	H20	109.234
C7	C9	H27	111.639		C7	C9	H28	110.852
C7	C9	H29	110.852		C8	C6	H21	109.234
C8	C6	H22	109.234		C8	C10	H30	111.639
C8	C10	H31	110.852		C8	C10	H32	110.852
C9	C7	H23	109.670		C9	C7	H24	109.670
C10	C8	H25	109.670		C10	C8	H26	109.670
H11	C1	H12	106.258		H13	C2	H14	106.258
H15	C3	H16	106.258		H17	C4	H18	106.258
H19	C5	H20	106.218		H21	C6	H22	106.218
H23	C7	H24	106.265		H25	C8	H26	106.265
H27	C9	H28	107.854		H27	C9	H29	107.854
H28	C9	H29	107.626		H30	C10	H31	107.854
H30	C10	H32	107.854		H31	C10	H32	107.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability