All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-393.154331
Energy at 298.15K	-393.178134
HF Energy	-391.572871
Nuclear repulsion energy	518.778573

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/6-311G*

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	3164	2997	0.00
2	Ag	3075	2912	0.00
3	Ag	3073	2910	0.00
4	Ag	3061	2899	0.00
5	Ag	3055	2893	0.00
6	Ag	3053	2892	0.00
7	Ag	1549	1467	0.00
8	Ag	1538	1457	0.00
9	Ag	1528	1448	0.00
10	Ag	1524	1444	0.00
11	Ag	1520	1440	0.00
12	Ag	1448	1372	0.00
13	Ag	1431	1356	0.00
14	Ag	1423	1347	0.00
15	Ag	1366	1293	0.00
16	Ag	1285	1217	0.00
17	Ag	1180	1117	0.00
18	Ag	1110	1052	0.00
19	Ag	1109	1050	0.00
20	Ag	1064	1008	0.00
21	Ag	1054	998	0.00
22	Ag	919	870	0.00
23	Ag	512	485	0.00
24	Ag	367	348	0.00
25	Ag	227	215	0.00
26	Ag	135	128	0.00
27	Au	3163	2996	106.43
28	Au	3133	2968	176.08
29	Au	3122	2957	0.80
30	Au	3105	2941	0.34
31	Au	3093	2929	0.15
32	Au	1541	1460	19.81
33	Au	1371	1298	0.16
34	Au	1361	1289	0.94
35	Au	1323	1253	0.17
36	Au	1252	1186	0.01
37	Au	1069	1012	0.12
38	Au	949	899	0.53
39	Au	818	775	0.81
40	Au	740	701	1.86
41	Au	718	680	7.72
42	Au	253	240	0.00
43	Au	150	142	0.00
44	Au	131	124	0.00
45	Au	48	45	0.01
46	Au	33	31	0.00
47	Bg	3163	2996	0.00
48	Bg	3129	2963	0.00
49	Bg	3114	2949	0.00
50	Bg	3097	2934	0.00
51	Bg	3091	2927	0.00
52	Bg	1541	1460	0.00
53	Bg	1372	1299	0.00
54	Bg	1354	1282	0.00
55	Bg	1348	1277	0.00
56	Bg	1287	1219	0.00
57	Bg	1231	1165	0.00
58	Bg	1015	961	0.00
59	Bg	881	834	0.00
60	Bg	769	729	0.00
61	Bg	726	688	0.00
62	Bg	252	239	0.00
63	Bg	164	156	0.00
64	Bg	99	94	0.00
65	Bg	81	77	0.00
66	Bu	3164	2997	70.41
67	Bu	3075	2912	112.33
68	Bu	3073	2911	114.36
69	Bu	3066	2904	61.42
70	Bu	3056	2895	3.83
71	Bu	3053	2892	0.22
72	Bu	1550	1468	25.81
73	Bu	1544	1462	1.56
74	Bu	1533	1452	1.64
75	Bu	1524	1444	0.24
76	Bu	1520	1440	0.02
77	Bu	1448	1372	11.25
78	Bu	1432	1356	1.00
79	Bu	1400	1326	0.41
80	Bu	1326	1256	0.17
81	Bu	1244	1178	0.42
82	Bu	1137	1077	10.90
83	Bu	1112	1053	0.48
84	Bu	1090	1032	0.51
85	Bu	1024	970	0.01
86	Bu	927	878	4.74
87	Bu	483	458	0.03
88	Bu	409	387	0.13
89	Bu	245	232	0.01
90	Bu	52	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67670.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 64091.1 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/6-311G*

A	B	C
0.28398	0.00850	0.00838

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

Geometric Data calculated at MP2=FULL/6-311G*

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	-1.403	1.365	0.000
C4	1.403	-1.365	0.000
C5	-1.403	2.891	0.000
C6	1.403	-2.891	0.000
C7	-2.804	3.496	0.000
C8	2.804	-3.496	0.000
C9	-2.790	5.022	0.000
C10	2.790	-5.022	0.000
H11	0.550	1.125	0.878
H12	0.550	1.125	-0.878
H13	-0.550	-1.125	0.878
H14	-0.550	-1.125	-0.878
H15	-1.952	1.003	-0.878
H16	-1.952	1.003	0.878
H17	1.952	-1.003	-0.878
H18	1.952	-1.003	0.878
H19	-0.853	3.254	0.878
H20	-0.853	3.254	-0.878
H21	0.853	-3.254	0.878
H22	0.853	-3.254	-0.878
H23	-3.351	3.132	-0.878
H24	-3.351	3.132	0.878
H25	3.351	-3.132	-0.878
H26	3.351	-3.132	0.878
H27	-3.802	5.434	0.000
H28	-2.273	5.407	0.883
H29	-2.273	5.407	-0.883
H30	3.802	-5.434	0.000
H31	2.273	-5.407	0.883
H32	2.273	-5.407	-0.883

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		1.5264	1.5264	2.5490	2.5488	3.9145	3.9154	5.0992	5.0912	6.4226	1.0977	1.0977	2.1542	2.1542	2.1541	2.1541	2.7752	2.7752	2.7750	2.7750	4.1992	4.1992	4.1965	4.1965	5.2125	5.2125	6.0227	5.2448	5.2448	7.2705	6.6343	6.6343
C2	1.5264		2.5490	1.5264	3.9145	2.5488	5.0992	3.9154	6.4226	5.0912	2.1542	2.1542	1.0977	1.0977	2.7752	2.7752	2.1541	2.1541	4.1992	4.1992	2.7750	2.7750	5.2125	5.2125	4.1965	4.1965	7.2705	6.6343	6.6343	6.0227	5.2448	5.2448
C3	1.5264	2.5490		3.9147	1.5262	5.0979	2.5502	6.4285	3.9109	7.6402	2.1542	2.1542	2.7753	2.7753	1.0977	1.0977	4.1993	4.1993	2.1540	2.1540	5.2145	5.2145	2.7726	2.7726	6.6024	6.6024	4.7236	4.2274	4.2274	8.5626	7.7555	7.7555
C4	2.5490	1.5264	3.9147		5.0979	1.5262	6.4285	2.5502	7.6402	3.9109	2.7753	2.7753	2.1542	2.1542	4.1993	4.1993	1.0977	1.0977	5.2145	5.2145	2.1540	2.1540	6.6024	6.6024	2.7726	2.7726	8.5626	7.7555	7.7555	4.7236	4.2274	4.2274
C5	2.5488	3.9145	1.5262	5.0979		6.4273	1.5263	7.6480	2.5423	8.9552	2.7752	2.7752	4.1993	4.1993	2.1541	2.1541	5.2146	5.2146	1.0977	1.0977	6.6044	6.6044	2.1505	2.1505	7.7231	7.7231	3.4961	2.8043	2.8043	9.8184	9.1185	9.1185
C6	3.9145	2.5488	5.0979	1.5262	6.4273		7.6480	1.5263	8.9552	2.5423	4.1993	4.1993	2.7752	2.7752	5.2146	5.2146	2.1541	2.1541	6.6044	6.6044	1.0977	1.0977	7.7231	7.7231	2.1505	2.1505	9.8184	9.1185	9.1185	3.4961	2.8043	2.8043
C7	3.9154	5.0992	2.5502	6.4285	1.5263	7.6480		8.9629	1.5261	10.1903	4.1998	4.1998	5.2162	5.2162	2.7770	2.7770	6.6054	6.6054	2.1536	2.1536	7.7264	7.7264	1.0963	1.0963	9.0874	9.0874	2.1800	2.1713	2.1713	11.1078	10.2864	10.2864
C8	5.0992	3.9154	6.4285	2.5502	7.6480	1.5263	8.9629		10.1903	1.5261	5.2162	5.2162	4.1998	4.1998	6.6054	6.6054	2.7770	2.7770	7.7264	7.7264	2.1536	2.1536	9.0874	9.0874	1.0963	1.0963	11.1078	10.2864	10.2864	2.1800	2.1713	2.1713
C9	5.0912	6.4226	3.9109	7.6402	2.5423	8.9552	1.5261	10.1903		11.4895	5.2064	5.2064	6.6014	6.6014	4.1982	4.1982	7.7173	7.7173	2.7661	2.7661	9.0842	9.0842	2.1581	2.1581	10.2452	10.2452	1.0929	1.0934	1.0934	12.3604	11.6261	11.6261
C10	6.4226	5.0912	7.6402	3.9109	8.9552	2.5423	10.1903	1.5261	11.4895		6.6014	6.6014	5.2064	5.2064	7.7173	7.7173	4.1982	4.1982	9.0842	9.0842	2.7661	2.7661	10.2452	10.2452	2.1581	2.1581	12.3604	11.6261	11.6261	1.0929	1.0934	1.0934
H11	1.0977	2.1542	2.1542	2.7753	2.7752	4.1993	4.1998	5.2162	5.2064	6.6014		1.7567	2.5051	3.0596	3.0595	2.5050	3.0956	2.5489	2.5487	3.0954	4.3895	4.7279	4.7250	4.3866	5.3903	5.0962	6.1866	5.1280	5.4220	7.3739	6.7557	6.9815
H12	1.0977	2.1542	2.1542	2.7753	2.7752	4.1993	4.1998	5.2162	5.2064	6.6014	1.7567		3.0596	2.5051	2.5050	3.0595	2.5489	3.0956	3.0954	2.5487	4.7279	4.3895	4.3866	4.7250	5.0962	5.3903	6.1866	5.4220	5.1280	7.3739	6.9815	6.7557
H13	2.1542	1.0977	2.7753	2.1542	4.1993	2.7752	5.2162	4.1998	6.6014	5.2064	2.5051	3.0596		1.7567	3.0956	2.5489	3.0595	2.5050	4.3895	4.7279	2.5487	3.0954	5.3903	5.0962	4.7250	4.3866	7.3739	6.7557	6.9815	6.1866	5.1280	5.4220
H14	2.1542	1.0977	2.7753	2.1542	4.1993	2.7752	5.2162	4.1998	6.6014	5.2064	3.0596	2.5051	1.7567		2.5489	3.0956	2.5050	3.0595	4.7279	4.3895	3.0954	2.5487	5.0962	5.3903	4.3866	4.7250	7.3739	6.9815	6.7557	6.1866	5.4220	5.1280
H15	2.1541	2.7752	1.0977	4.1993	2.1541	5.2146	2.7770	6.6054	4.1982	7.7173	3.0595	2.5050	3.0956	2.5489		1.7567	4.3895	4.7280	3.0595	2.5049	5.3917	5.0975	2.5474	3.0939	6.7246	6.9501	4.8814	4.7539	4.4156	8.6785	7.8763	7.6768
H16	2.1541	2.7752	1.0977	4.1993	2.1541	5.2146	2.7770	6.6054	4.1982	7.7173	2.5050	3.0595	2.5489	3.0956	1.7567		4.7280	4.3895	2.5049	3.0595	5.0975	5.3917	3.0939	2.5474	6.9501	6.7246	4.8814	4.4156	4.7539	8.6785	7.6768	7.8763
H17	2.7752	2.1541	4.1993	1.0977	5.2146	2.1541	6.6054	2.7770	7.7173	4.1982	3.0956	2.5489	3.0595	2.5050	4.3895	4.7280		1.7567	5.3917	5.0975	3.0595	2.5049	6.7246	6.9501	2.5474	3.0939	8.6785	7.8763	7.6768	4.8814	4.7539	4.4156
H18	2.7752	2.1541	4.1993	1.0977	5.2146	2.1541	6.6054	2.7770	7.7173	4.1982	2.5489	3.0956	2.5050	3.0595	4.7280	4.3895	1.7567		5.0975	5.3917	2.5049	3.0595	6.9501	6.7246	3.0939	2.5474	8.6785	7.6768	7.8763	4.8814	4.4156	4.7539
H19	2.7750	4.1992	2.1540	5.2145	1.0977	6.6044	2.1536	7.7264	2.7661	9.0842	2.5487	3.0954	4.3895	4.7279	3.0595	2.5049	5.3917	5.0975		1.7567	6.7269	6.9525	3.0562	2.5014	7.8440	7.6449	3.7716	2.5793	3.1233	9.8950	9.2071	9.3740
H20	2.7750	4.1992	2.1540	5.2145	1.0977	6.6044	2.1536	7.7264	2.7661	9.0842	3.0954	2.5487	4.7279	4.3895	2.5049	3.0595	5.0975	5.3917	1.7567		6.9525	6.7269	2.5014	3.0562	7.6449	7.8440	3.7716	3.1233	2.5793	9.8950	9.3740	9.2071
H21	4.1992	2.7750	5.2145	2.1540	6.6044	1.0977	7.7264	2.1536	9.0842	2.7661	4.3895	4.7279	2.5487	3.0954	5.3917	5.0975	3.0595	2.5049	6.7269	6.9525		1.7567	7.8440	7.6449	3.0562	2.5014	9.8950	9.2071	9.3740	3.7716	2.5793	3.1233
H22	4.1992	2.7750	5.2145	2.1540	6.6044	1.0977	7.7264	2.1536	9.0842	2.7661	4.7279	4.3895	3.0954	2.5487	5.0975	5.3917	2.5049	3.0595	6.9525	6.7269	1.7567		7.6449	7.8440	2.5014	3.0562	9.8950	9.3740	9.2071	3.7716	3.1233	2.5793
H23	4.1965	5.2125	2.7726	6.6024	2.1505	7.7231	1.0963	9.0874	2.1581	10.2452	4.7250	4.3866	5.3903	5.0962	2.5474	3.0939	6.7246	6.9501	3.0562	2.5014	7.8440	7.6449		1.7552	9.1734	9.3398	2.5047	3.0723	2.5178	11.1942	10.3747	10.2242
H24	4.1965	5.2125	2.7726	6.6024	2.1505	7.7231	1.0963	9.0874	2.1581	10.2452	4.3866	4.7250	5.0962	5.3903	3.0939	2.5474	6.9501	6.7246	2.5014	3.0562	7.6449	7.8440	1.7552		9.3398	9.1734	2.5047	2.5178	3.0723	11.1942	10.2242	10.3747
H25	5.2125	4.1965	6.6024	2.7726	7.7231	2.1505	9.0874	1.0963	10.2452	2.1581	5.3903	5.0962	4.7250	4.3866	6.7246	6.9501	2.5474	3.0939	7.8440	7.6449	3.0562	2.5014	9.1734	9.3398		1.7552	11.1942	10.3747	10.2242	2.5047	3.0723	2.5178
H26	5.2125	4.1965	6.6024	2.7726	7.7231	2.1505	9.0874	1.0963	10.2452	2.1581	5.0962	5.3903	4.3866	4.7250	6.9501	6.7246	3.0939	2.5474	7.6449	7.8440	2.5014	3.0562	9.3398	9.1734	1.7552		11.1942	10.2242	10.3747	2.5047	2.5178	3.0723
H27	6.0227	7.2705	4.7236	8.5626	3.4961	9.8184	2.1800	11.1078	1.0929	12.3604	6.1866	6.1866	7.3739	7.3739	4.8814	4.8814	8.6785	8.6785	3.7716	3.7716	9.8950	9.8950	2.5047	2.5047	11.1942	11.1942		1.7664	1.7664	13.2641	12.4581	12.4581
H28	5.2448	6.6343	4.2274	7.7555	2.8043	9.1185	2.1713	10.2864	1.0934	11.6261	5.1280	5.4220	6.7557	6.9815	4.7539	4.4156	7.8763	7.6768	2.5793	3.1233	9.2071	9.3740	3.0723	2.5178	10.3747	10.2242	1.7664		1.7659	12.4581	11.7301	11.8623
H29	5.2448	6.6343	4.2274	7.7555	2.8043	9.1185	2.1713	10.2864	1.0934	11.6261	5.4220	5.1280	6.9815	6.7557	4.4156	4.7539	7.6768	7.8763	3.1233	2.5793	9.3740	9.2071	2.5178	3.0723	10.2242	10.3747	1.7664	1.7659		12.4581	11.8623	11.7301
H30	7.2705	6.0227	8.5626	4.7236	9.8184	3.4961	11.1078	2.1800	12.3604	1.0929	7.3739	7.3739	6.1866	6.1866	8.6785	8.6785	4.8814	4.8814	9.8950	9.8950	3.7716	3.7716	11.1942	11.1942	2.5047	2.5047	13.2641	12.4581	12.4581		1.7664	1.7664
H31	6.6343	5.2448	7.7555	4.2274	9.1185	2.8043	10.2864	2.1713	11.6261	1.0934	6.7557	6.9815	5.1280	5.4220	7.8763	7.6768	4.7539	4.4156	9.2071	9.3740	2.5793	3.1233	10.3747	10.2242	3.0723	2.5178	12.4581	11.7301	11.8623	1.7664		1.7659
H32	6.6343	5.2448	7.7555	4.2274	9.1185	2.8043	10.2864	2.1713	11.6261	1.0934	6.9815	6.7557	5.4220	5.1280	7.6768	7.8763	4.4156	4.7539	9.3740	9.2071	3.1233	2.5793	10.2242	10.3747	2.5178	3.0723	12.4581	11.8623	11.7301	1.7664	1.7659

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.226		C1	C2	H13	109.272
C1	C2	H14	109.272		C1	C3	C5	113.228
C1	C3	H15	109.263		C1	C3	H16	109.263
C2	C1	C3	113.226		C2	C1	H11	109.272
C2	C1	H12	109.272		C2	C4	C6	113.228
C2	C4	H17	109.263		C2	C4	H18	109.263
C3	C1	H11	109.271		C3	C1	H12	109.271
C3	C5	C7	113.324		C3	C5	H19	109.264
C3	C5	H20	109.264		C4	C2	H13	109.271
C4	C2	H14	109.271		C4	C6	C8	113.324
C4	C6	H21	109.264		C4	C6	H22	109.264
C5	C3	H15	109.276		C5	C3	H16	109.276
C5	C7	C9	112.796		C5	C7	H23	109.069
C5	C7	H24	109.069		C6	C4	H17	109.276
C6	C4	H18	109.276		C6	C8	C10	112.796
C6	C8	H25	109.069		C6	C8	H26	109.069
C7	C5	H19	109.229		C7	C5	H20	109.229
C7	C9	H27	111.624		C7	C9	H28	110.887
C7	C9	H29	110.887		C8	C6	H21	109.229
C8	C6	H22	109.229		C8	C10	H30	111.624
C8	C10	H31	110.887		C8	C10	H32	110.887
C9	C7	H23	109.671		C9	C7	H24	109.671
C10	C8	H25	109.671		C10	C8	H26	109.671
H11	C1	H12	106.295		H13	C2	H14	106.295
H15	C3	H16	106.299		H17	C4	H18	106.299
H19	C5	H20	106.288		H21	C6	H22	106.288
H23	C7	H24	106.358		H25	C8	H26	106.358
H27	C9	H28	107.786		H27	C9	H29	107.786
H28	C9	H29	107.707		H30	C10	H31	107.786
H30	C10	H32	107.786		H31	C10	H32	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability