All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-393.085013
Energy at 298.15K	-393.108709
HF Energy	-391.546319
Nuclear repulsion energy	516.993343

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/aug-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	3154	3057	0.00
2	Ag	3058	2964	0.00
3	Ag	3055	2961	0.00
4	Ag	3040	2947	0.00
5	Ag	3033	2940	0.00
6	Ag	3033	2940	0.00
7	Ag	1498	1452	0.00
8	Ag	1488	1442	0.00
9	Ag	1478	1432	0.00
10	Ag	1470	1425	0.00
11	Ag	1468	1422	0.00
12	Ag	1396	1353	0.00
13	Ag	1393	1350	0.00
14	Ag	1385	1342	0.00
15	Ag	1333	1292	0.00
16	Ag	1255	1217	0.00
17	Ag	1162	1126	0.00
18	Ag	1097	1064	0.00
19	Ag	1096	1063	0.00
20	Ag	1048	1016	0.00
21	Ag	1042	1010	0.00
22	Ag	902	874	0.00
23	Ag	501	486	0.00
24	Ag	357	346	0.00
25	Ag	225	218	0.00
26	Ag	130	126	0.00
27	Au	3149	3052	95.02
28	Au	3115	3019	179.80
29	Au	3106	3011	0.49
30	Au	3089	2993	1.13
31	Au	3075	2980	0.33
32	Au	1493	1447	13.34
33	Au	1327	1286	0.19
34	Au	1320	1280	0.82
35	Au	1283	1244	0.16
36	Au	1215	1177	0.00
37	Au	1036	1004	0.06
38	Au	921	893	0.28
39	Au	797	772	0.49
40	Au	733	710	1.61
41	Au	727	704	3.61
42	Au	251	243	0.00
43	Au	152	147	0.00
44	Au	130	126	0.01
45	Au	50	49	0.01
46	Au	32	31	0.01
47	Bg	3149	3052	0.00
48	Bg	3112	3016	0.00
49	Bg	3098	3003	0.00
50	Bg	3080	2986	0.00
51	Bg	3073	2978	0.00
52	Bg	1493	1447	0.00
53	Bg	1328	1287	0.00
54	Bg	1312	1272	0.00
55	Bg	1310	1270	0.00
56	Bg	1248	1210	0.00
57	Bg	1196	1159	0.00
58	Bg	984	954	0.00
59	Bg	856	829	0.00
60	Bg	755	731	0.00
61	Bg	727	704	0.00
62	Bg	250	243	0.00
63	Bg	164	159	0.00
64	Bg	103	100	0.00
65	Bg	80	78	0.00
66	Bu	3154	3057	70.06
67	Bu	3058	2964	79.20
68	Bu	3055	2961	126.06
69	Bu	3046	2952	91.49
70	Bu	3036	2942	5.28
71	Bu	3032	2939	0.61
72	Bu	1499	1453	14.26
73	Bu	1493	1447	0.82
74	Bu	1483	1437	0.61
75	Bu	1473	1427	0.18
76	Bu	1467	1422	0.01
77	Bu	1396	1353	3.73
78	Bu	1394	1351	1.58
79	Bu	1364	1322	1.02
80	Bu	1296	1256	1.21
81	Bu	1214	1176	1.80
82	Bu	1113	1078	2.82
83	Bu	1098	1064	0.28
84	Bu	1078	1045	0.43
85	Bu	1014	983	0.04
86	Bu	908	880	3.19
87	Bu	472	457	0.02
88	Bu	402	390	0.15
89	Bu	237	230	0.00
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66623.3 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 64571.3 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=FULL/aug-cc-pVDZ

A	B	C
0.28057	0.00846	0.00834

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

Geometric Data calculated at MP2=FULL/aug-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	-1.408	1.366	0.000
C4	1.408	-1.366	0.000
C5	-1.408	2.897	0.000
C6	1.408	-2.897	0.000
C7	-2.816	3.499	0.000
C8	2.816	-3.499	0.000
C9	-2.800	5.031	0.000
C10	2.800	-5.031	0.000
H11	0.552	1.130	0.885
H12	0.552	1.130	-0.885
H13	-0.552	-1.130	0.885
H14	-0.552	-1.130	-0.885
H15	-1.959	1.002	-0.885
H16	-1.959	1.002	0.885
H17	1.959	-1.002	-0.885
H18	1.959	-1.002	0.885
H19	-0.855	3.262	0.885
H20	-0.855	3.262	-0.885
H21	0.855	-3.262	0.885
H22	0.855	-3.262	-0.885
H23	-3.365	3.133	-0.884
H24	-3.365	3.133	0.884
H25	3.365	-3.133	-0.884
H26	3.365	-3.133	0.884
H27	-3.819	5.447	0.000
H28	-2.278	5.417	0.890
H29	-2.278	5.417	-0.890
H30	3.819	-5.447	0.000
H31	2.278	-5.417	0.890
H32	2.278	-5.417	-0.890

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		1.5310	1.5310	2.5545	2.5549	3.9238	3.9248	5.1101	5.1027	6.4372	1.1049	1.1049	2.1635	2.1635	2.1632	2.1632	2.7826	2.7826	2.7833	2.7833	4.2110	4.2110	4.2086	4.2086	5.2248	5.2248	6.0416	5.2549	5.2549	7.2919	6.6479	6.6479
C2	1.5310		2.5545	1.5310	3.9238	2.5549	5.1101	3.9248	6.4372	5.1027	2.1635	2.1635	1.1049	1.1049	2.7826	2.7826	2.1632	2.1632	4.2110	4.2110	2.7833	2.7833	5.2248	5.2248	4.2086	4.2086	7.2919	6.6479	6.6479	6.0416	5.2549	5.2549
C3	1.5310	2.5545		3.9236	1.5308	5.1093	2.5556	6.4429	3.9202	7.6572	2.1637	2.1637	2.7830	2.7830	1.1050	1.1050	4.2103	4.2103	2.1634	2.1634	5.2273	5.2273	2.7808	2.7808	6.6184	6.6184	4.7394	4.2370	4.2370	8.5870	7.7706	7.7706
C4	2.5545	1.5310	3.9236		5.1093	1.5308	6.4429	2.5556	7.6572	3.9202	2.7830	2.7830	2.1637	2.1637	4.2103	4.2103	1.1050	1.1050	5.2273	5.2273	2.1634	2.1634	6.6184	6.6184	2.7808	2.7808	8.5870	7.7706	7.7706	4.7394	4.2370	4.2370
C5	2.5549	3.9238	1.5308	5.1093		6.4422	1.5313	7.6650	2.5479	8.9757	2.7840	2.7840	4.2107	4.2107	2.1636	2.1636	5.2269	5.2269	1.1052	1.1052	6.6210	6.6210	2.1606	2.1606	7.7409	7.7409	3.5091	2.8099	2.8099	9.8457	9.1374	9.1374
C6	3.9238	2.5549	5.1093	1.5308	6.4422		7.6650	1.5313	8.9757	2.5479	4.2107	4.2107	2.7840	2.7840	5.2269	5.2269	2.1636	2.1636	6.6210	6.6210	1.1052	1.1052	7.7409	7.7409	2.1606	2.1606	9.8457	9.1374	9.1374	3.5091	2.8099	2.8099
C7	3.9248	5.1101	2.5556	6.4429	1.5313	7.6650		8.9828	1.5319	10.2128	4.2123	4.2123	5.2280	5.2280	2.7849	2.7849	6.6212	6.6212	2.1640	2.1640	7.7440	7.7440	1.1037	1.1037	9.1086	9.1086	2.1907	2.1811	2.1811	11.1377	10.3066	10.3066
C8	5.1101	3.9248	6.4429	2.5556	7.6650	1.5313	8.9828		10.2128	1.5319	5.2280	5.2280	4.2123	4.2123	6.6212	6.6212	2.7849	2.7849	7.7440	7.7440	2.1640	2.1640	9.1086	9.1086	1.1037	1.1037	11.1377	10.3066	10.3066	2.1907	2.1811	2.1811
C9	5.1027	6.4372	3.9202	7.6572	2.5479	8.9757	1.5319	10.2128		11.5155	5.2196	5.2196	6.6173	6.6173	4.2104	4.2104	7.7348	7.7348	2.7742	2.7742	9.1058	9.1058	2.1690	2.1690	10.2683	10.2683	1.1005	1.1014	1.1014	12.3933	11.6502	11.6502
C10	6.4372	5.1027	7.6572	3.9202	8.9757	2.5479	10.2128	1.5319	11.5155		6.6173	6.6173	5.2196	5.2196	7.7348	7.7348	4.2104	4.2104	9.1058	9.1058	2.7742	2.7742	10.2683	10.2683	2.1690	2.1690	12.3933	11.6502	11.6502	1.1005	1.1014	1.1014
H11	1.1049	2.1635	2.1637	2.7830	2.7840	4.2107	4.2123	5.2280	5.2196	6.6173		1.7706	2.5147	3.0755	3.0756	2.5147	3.1074	2.5536	2.5550	3.1085	4.4016	4.7444	4.7424	4.3998	5.4046	5.1067	6.2073	5.1369	5.4350	7.3960	6.7696	6.9985
H12	1.1049	2.1635	2.1637	2.7830	2.7840	4.2107	4.2123	5.2280	5.2196	6.6173	1.7706		3.0755	2.5147	2.5147	3.0756	2.5536	3.1074	3.1085	2.5550	4.7444	4.4016	4.3998	4.7424	5.1067	5.4046	6.2073	5.4350	5.1369	7.3960	6.9985	6.7696
H13	2.1635	1.1049	2.7830	2.1637	4.2107	2.7840	5.2280	4.2123	6.6173	5.2196	2.5147	3.0755		1.7706	3.1074	2.5536	3.0756	2.5147	4.4016	4.7444	2.5550	3.1085	5.4046	5.1067	4.7424	4.3998	7.3960	6.7696	6.9985	6.2073	5.1369	5.4350
H14	2.1635	1.1049	2.7830	2.1637	4.2107	2.7840	5.2280	4.2123	6.6173	5.2196	3.0755	2.5147	1.7706		2.5536	3.1074	2.5147	3.0756	4.7444	4.4016	3.1085	2.5550	5.1067	5.4046	4.3998	4.7424	7.3960	6.9985	6.7696	6.2073	5.4350	5.1369
H15	2.1632	2.7826	1.1050	4.2103	2.1636	5.2269	2.7849	6.6212	4.2104	7.7348	3.0756	2.5147	3.1074	2.5536		1.7707	4.4006	4.7435	3.0758	2.5151	5.4066	5.1085	2.5531	3.1065	6.7408	6.9693	4.8991	4.7691	4.4264	8.7035	7.8927	7.6905
H16	2.1632	2.7826	1.1050	4.2103	2.1636	5.2269	2.7849	6.6212	4.2104	7.7348	2.5147	3.0756	2.5536	3.1074	1.7707		4.7435	4.4006	2.5151	3.0758	5.1085	5.4066	3.1065	2.5531	6.9693	6.7408	4.8991	4.4264	4.7691	8.7035	7.6905	7.8927
H17	2.7826	2.1632	4.2103	1.1050	5.2269	2.1636	6.6212	2.7849	7.7348	4.2104	3.1074	2.5536	3.0756	2.5147	4.4006	4.7435		1.7707	5.4066	5.1085	3.0758	2.5151	6.7408	6.9693	2.5531	3.1065	8.7035	7.8927	7.6905	4.8991	4.7691	4.4264
H18	2.7826	2.1632	4.2103	1.1050	5.2269	2.1636	6.6212	2.7849	7.7348	4.2104	2.5536	3.1074	2.5147	3.0756	4.7435	4.4006	1.7707		5.1085	5.4066	2.5151	3.0758	6.9693	6.7408	3.1065	2.5531	8.7035	7.6905	7.8927	4.8991	4.4264	4.7691
H19	2.7833	4.2110	2.1634	5.2273	1.1052	6.6210	2.1640	7.7440	2.7742	9.1058	2.5550	3.1085	4.4016	4.7444	3.0758	2.5151	5.4066	5.1085		1.7704	6.7439	6.9724	3.0734	2.5128	7.8633	7.6616	3.7869	2.5820	3.1333	9.9231	9.2264	9.3956
H20	2.7833	4.2110	2.1634	5.2273	1.1052	6.6210	2.1640	7.7440	2.7742	9.1058	3.1085	2.5550	4.7444	4.4016	2.5151	3.0758	5.1085	5.4066	1.7704		6.9724	6.7439	2.5128	3.0734	7.6616	7.8633	3.7869	3.1333	2.5820	9.9231	9.3956	9.2264
H21	4.2110	2.7833	5.2273	2.1634	6.6210	1.1052	7.7440	2.1640	9.1058	2.7742	4.4016	4.7444	2.5550	3.1085	5.4066	5.1085	3.0758	2.5151	6.7439	6.9724		1.7704	7.8633	7.6616	3.0734	2.5128	9.9231	9.2264	9.3956	3.7869	2.5820	3.1333
H22	4.2110	2.7833	5.2273	2.1634	6.6210	1.1052	7.7440	2.1640	9.1058	2.7742	4.7444	4.4016	3.1085	2.5550	5.1085	5.4066	2.5151	3.0758	6.9724	6.7439	1.7704		7.6616	7.8633	2.5128	3.0734	9.9231	9.3956	9.2264	3.7869	3.1333	2.5820
H23	4.2086	5.2248	2.7808	6.6184	2.1606	7.7409	1.1037	9.1086	2.1690	10.2683	4.7424	4.3998	5.4046	5.1067	2.5531	3.1065	6.7408	6.9693	3.0734	2.5128	7.8633	7.6616		1.7689	9.1950	9.3636	2.5183	3.0895	2.5292	11.2249	10.3961	10.2436
H24	4.2086	5.2248	2.7808	6.6184	2.1606	7.7409	1.1037	9.1086	2.1690	10.2683	4.3998	4.7424	5.1067	5.4046	3.1065	2.5531	6.9693	6.7408	2.5128	3.0734	7.6616	7.8633	1.7689		9.3636	9.1950	2.5183	2.5292	3.0895	11.2249	10.2436	10.3961
H25	5.2248	4.2086	6.6184	2.7808	7.7409	2.1606	9.1086	1.1037	10.2683	2.1690	5.4046	5.1067	4.7424	4.3998	6.7408	6.9693	2.5531	3.1065	7.8633	7.6616	3.0734	2.5128	9.1950	9.3636		1.7689	11.2249	10.3961	10.2436	2.5183	3.0895	2.5292
H26	5.2248	4.2086	6.6184	2.7808	7.7409	2.1606	9.1086	1.1037	10.2683	2.1690	5.1067	5.4046	4.3998	4.7424	6.9693	6.7408	3.1065	2.5531	7.6616	7.8633	2.5128	3.0734	9.3636	9.1950	1.7689		11.2249	10.2436	10.3961	2.5183	2.5292	3.0895
H27	6.0416	7.2919	4.7394	8.5870	3.5091	9.8457	2.1907	11.1377	1.1005	12.3933	6.2073	6.2073	7.3960	7.3960	4.8991	4.8991	8.7035	8.7035	3.7869	3.7869	9.9231	9.9231	2.5183	2.5183	11.2249	11.2249		1.7799	1.7799	13.3042	12.4888	12.4888
H28	5.2549	6.6479	4.2370	7.7706	2.8099	9.1374	2.1811	10.3066	1.1014	11.6502	5.1369	5.4350	6.7696	6.9985	4.7691	4.4264	7.8927	7.6905	2.5820	3.1333	9.2264	9.3956	3.0895	2.5292	10.3961	10.2436	1.7799		1.7797	12.4888	11.7519	11.8859
H29	5.2549	6.6479	4.2370	7.7706	2.8099	9.1374	2.1811	10.3066	1.1014	11.6502	5.4350	5.1369	6.9985	6.7696	4.4264	4.7691	7.6905	7.8927	3.1333	2.5820	9.3956	9.2264	2.5292	3.0895	10.2436	10.3961	1.7799	1.7797		12.4888	11.8859	11.7519
H30	7.2919	6.0416	8.5870	4.7394	9.8457	3.5091	11.1377	2.1907	12.3933	1.1005	7.3960	7.3960	6.2073	6.2073	8.7035	8.7035	4.8991	4.8991	9.9231	9.9231	3.7869	3.7869	11.2249	11.2249	2.5183	2.5183	13.3042	12.4888	12.4888		1.7799	1.7799
H31	6.6479	5.2549	7.7706	4.2370	9.1374	2.8099	10.3066	2.1811	11.6502	1.1014	6.7696	6.9985	5.1369	5.4350	7.8927	7.6905	4.7691	4.4264	9.2264	9.3956	2.5820	3.1333	10.3961	10.2436	3.0895	2.5292	12.4888	11.7519	11.8859	1.7799		1.7797
H32	6.6479	5.2549	7.7706	4.2370	9.1374	2.8099	10.3066	2.1811	11.6502	1.1014	6.9985	6.7696	5.4350	5.1369	7.6905	7.8927	4.4264	4.7691	9.3956	9.2264	3.1333	2.5820	10.2436	10.3961	2.5292	3.0895	12.4888	11.8859	11.7519	1.7799	1.7797

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.075		C1	C2	H13	109.254
C1	C2	H14	109.254		C1	C3	C5	113.111
C1	C3	H15	109.231		C1	C3	H16	109.231
C2	C1	C3	113.075		C2	C1	H11	109.254
C2	C1	H12	109.254		C2	C4	C6	113.111
C2	C4	H17	109.231		C2	C4	H18	109.231
C3	C1	H11	109.273		C3	C1	H12	109.273
C3	C5	C7	113.149		C3	C5	H19	109.253
C3	C5	H20	109.253		C4	C2	H13	109.273
C4	C2	H14	109.273		C4	C6	C8	113.149
C4	C6	H21	109.253		C4	C6	H22	109.253
C5	C3	H15	109.279		C5	C3	H16	109.279
C5	C7	C9	112.564		C5	C7	H23	109.089
C5	C7	H24	109.089		C6	C4	H17	109.279
C6	C4	H18	109.279		C6	C8	C10	112.564
C6	C8	H25	109.089		C6	C8	H26	109.089
C7	C5	H19	109.261		C7	C5	H20	109.261
C7	C9	H27	111.602		C7	C9	H28	110.780
C7	C9	H29	110.780		C8	C6	H21	109.261
C8	C6	H22	109.261		C8	C10	H30	111.602
C8	C10	H31	110.780		C8	C10	H32	110.780
C9	C7	H23	109.695		C9	C7	H24	109.695
C10	C8	H25	109.695		C10	C8	H26	109.695
H11	C1	H12	106.497		H13	C2	H14	106.497
H15	C3	H16	106.495		H17	C4	H18	106.495
H19	C5	H20	106.443		H21	C6	H22	106.443
H23	C7	H24	106.525		H25	C8	H26	106.525
H27	C9	H28	107.873		H27	C9	H29	107.873
H28	C9	H29	107.781		H30	C10	H31	107.873
H30	C10	H32	107.873		H31	C10	H32	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability