All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-393.324347
Energy at 298.15K	-393.348076
HF Energy	-391.630936
Nuclear repulsion energy	519.934856

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/TZVP

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	3167	3017	0.00
2	Ag	3076	2930	0.00
3	Ag	3074	2929	0.00
4	Ag	3063	2918	0.00
5	Ag	3056	2911	0.00
6	Ag	3054	2910	0.00
7	Ag	1532	1459	0.00
8	Ag	1522	1450	0.00
9	Ag	1512	1440	0.00
10	Ag	1508	1436	0.00
11	Ag	1504	1433	0.00
12	Ag	1435	1367	0.00
13	Ag	1427	1359	0.00
14	Ag	1421	1354	0.00
15	Ag	1369	1304	0.00
16	Ag	1283	1222	0.00
17	Ag	1182	1126	0.00
18	Ag	1107	1055	0.00
19	Ag	1101	1048	0.00
20	Ag	1060	1010	0.00
21	Ag	1045	996	0.00
22	Ag	915	871	0.00
23	Ag	507	483	0.00
24	Ag	361	344	0.00
25	Ag	227	216	0.00
26	Ag	132	125	0.00
27	Au	3164	3015	104.83
28	Au	3136	2988	169.29
29	Au	3125	2977	0.42
30	Au	3108	2961	0.34
31	Au	3095	2949	0.16
32	Au	1524	1452	14.20
33	Au	1351	1288	0.36
34	Au	1342	1279	0.81
35	Au	1311	1249	0.26
36	Au	1246	1187	0.00
37	Au	1057	1007	0.06
38	Au	946	901	0.26
39	Au	824	785	0.36
40	Au	756	721	0.88
41	Au	725	690	3.59
42	Au	246	235	0.00
43	Au	144	138	0.00
44	Au	125	119	0.00
45	Au	41	39	0.00
46	Au	31	29	0.00
47	Bg	3164	3015	0.00
48	Bg	3131	2983	0.00
49	Bg	3117	2969	0.00
50	Bg	3100	2954	0.00
51	Bg	3093	2947	0.00
52	Bg	1524	1452	0.00
53	Bg	1352	1288	0.00
54	Bg	1338	1274	0.00
55	Bg	1333	1270	0.00
56	Bg	1278	1218	0.00
57	Bg	1228	1169	0.00
58	Bg	1008	960	0.00
59	Bg	882	840	0.00
60	Bg	781	744	0.00
61	Bg	742	707	0.00
62	Bg	246	234	0.00
63	Bg	159	151	0.00
64	Bg	92	88	0.00
65	Bg	76	73	0.00
66	Bu	3167	3017	69.19
67	Bu	3076	2930	166.91
68	Bu	3074	2929	58.60
69	Bu	3068	2923	62.36
70	Bu	3058	2913	3.28
71	Bu	3054	2910	0.31
72	Bu	1533	1461	16.50
73	Bu	1527	1455	1.10
74	Bu	1516	1444	0.53
75	Bu	1508	1437	0.08
76	Bu	1504	1433	0.00
77	Bu	1435	1367	4.46
78	Bu	1428	1360	1.84
79	Bu	1401	1334	0.93
80	Bu	1329	1266	1.00
81	Bu	1237	1179	1.37
82	Bu	1136	1082	3.56
83	Bu	1106	1053	0.28
84	Bu	1079	1028	0.51
85	Bu	1018	969	0.01
86	Bu	923	880	2.69
87	Bu	478	456	0.01
88	Bu	406	386	0.11
89	Bu	240	229	0.00
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67462.8 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 64271.8 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/TZVP

A	B	C
0.28555	0.00853	0.00841

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	-0.000	-0.762	0.000
C3	-1.399	1.364	0.000
C4	1.399	-1.364	0.000
C5	-1.399	2.887	0.000
C6	1.399	-2.887	0.000
C7	-2.796	3.492	0.000
C8	2.796	-3.492	0.000
C9	-2.778	5.016	0.000
C10	2.778	-5.016	0.000
H11	0.546	1.120	0.878
H12	0.546	1.120	-0.878
H13	-0.546	-1.120	0.878
H14	-0.546	-1.120	-0.878
H15	-1.944	1.005	-0.878
H16	-1.944	1.005	0.878
H17	1.944	-1.005	-0.878
H18	1.944	-1.005	0.878
H19	-0.852	3.246	0.878
H20	-0.852	3.246	-0.878
H21	0.852	-3.246	0.878
H22	0.852	-3.246	-0.878
H23	-3.340	3.131	-0.877
H24	-3.340	3.131	0.877
H25	3.340	-3.131	-0.877
H26	3.340	-3.131	0.877
H27	-3.787	5.428	0.000
H28	-2.260	5.395	0.881
H29	-2.260	5.395	-0.881
H30	3.787	-5.428	0.000
H31	2.260	-5.395	0.881
H32	2.260	-5.395	-0.881

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		1.5231	1.5230	2.5447	2.5446	3.9077	3.9085	5.0904	5.0811	6.4105	1.0944	1.0944	2.1473	2.1473	2.1469	2.1469	2.7693	2.7693	2.7689	2.7689	4.1896	4.1896	4.1875	4.1875	5.2029	5.2029	6.0103	5.2300	5.2300	7.2566	6.6171	6.6171
C2	1.5231		2.5447	1.5230	3.9077	2.5446	5.0904	3.9085	6.4105	5.0811	2.1473	2.1473	1.0944	1.0944	2.7693	2.7693	2.1469	2.1469	4.1896	4.1896	2.7689	2.7689	5.2029	5.2029	4.1875	4.1875	7.2566	6.6171	6.6171	6.0103	5.2300	5.2300
C3	1.5230	2.5447		3.9078	1.5228	5.0893	2.5457	6.4174	3.9032	7.6258	2.1475	2.1475	2.7699	2.7699	1.0944	1.0944	4.1900	4.1900	2.1466	2.1466	5.2046	5.2046	2.7670	2.7670	6.5897	6.5897	4.7140	4.2146	4.2146	8.5461	7.7363	7.7363
C4	2.5447	1.5230	3.9078		5.0893	1.5228	6.4174	2.5457	7.6258	3.9032	2.7699	2.7699	2.1475	2.1475	4.1900	4.1900	1.0944	1.0944	5.2046	5.2046	2.1466	2.1466	6.5897	6.5897	2.7670	2.7670	8.5461	7.7363	7.7363	4.7140	4.2146	4.2146
C5	2.5446	3.9077	1.5228	5.0893		6.4164	1.5231	7.6351	2.5365	8.9389	2.7702	2.7702	4.1904	4.1904	2.1476	2.1476	5.2049	5.2049	1.0945	1.0945	6.5915	6.5915	2.1439	2.1439	7.7094	7.7094	3.4875	2.7941	2.7941	9.8002	9.0971	9.0971
C6	3.9077	2.5446	5.0893	1.5228	6.4164		7.6351	1.5231	8.9389	2.5365	4.1904	4.1904	2.7702	2.7702	5.2049	5.2049	2.1476	2.1476	6.5915	6.5915	1.0945	1.0945	7.7094	7.7094	2.1439	2.1439	9.8002	9.0971	9.0971	3.4875	2.7941	2.7941
C7	3.9085	5.0904	2.5457	6.4174	1.5231	7.6351		8.9475	1.5236	10.1715	4.1914	4.1914	5.2067	5.2067	2.7721	2.7721	6.5926	6.5926	2.1477	2.1477	7.7121	7.7121	1.0931	1.0931	9.0708	9.0708	2.1751	2.1646	2.1646	11.0869	10.2626	10.2626
C8	5.0904	3.9085	6.4174	2.5457	7.6351	1.5231	8.9475		10.1715	1.5236	5.2067	5.2067	4.1914	4.1914	6.5926	6.5926	2.7721	2.7721	7.7121	7.7121	2.1477	2.1477	9.0708	9.0708	1.0931	1.0931	11.0869	10.2626	10.2626	2.1751	2.1646	2.1646
C9	5.0811	6.4105	3.9032	7.6258	2.5365	8.9389	1.5236	10.1715		11.4675	5.1957	5.1957	6.5883	6.5883	4.1898	4.1898	7.7017	7.7017	2.7596	2.7596	9.0662	9.0662	2.1534	2.1534	10.2255	10.2255	1.0900	1.0907	1.0907	12.3363	11.5992	11.5992
C10	6.4105	5.0811	7.6258	3.9032	8.9389	2.5365	10.1715	1.5236	11.4675		6.5883	6.5883	5.1957	5.1957	7.7017	7.7017	4.1898	4.1898	9.0662	9.0662	2.7596	2.7596	10.2255	10.2255	2.1534	2.1534	12.3363	11.5992	11.5992	1.0900	1.0907	1.0907
H11	1.0944	2.1473	2.1475	2.7699	2.7702	4.1904	4.1914	5.2067	5.1957	6.5883		1.7560	2.4928	3.0492	3.0490	2.4925	3.0910	2.5437	2.5437	3.0909	4.3767	4.7158	4.7137	4.3748	5.3810	5.0867	6.1731	5.1132	5.4075	7.3596	6.7370	6.9629
H12	1.0944	2.1473	2.1475	2.7699	2.7702	4.1904	4.1914	5.2067	5.1957	6.5883	1.7560		3.0492	2.4928	2.4925	3.0490	2.5437	3.0910	3.0909	2.5437	4.7158	4.3767	4.3748	4.7137	5.0867	5.3810	6.1731	5.4075	5.1132	7.3596	6.9629	6.7370
H13	2.1473	1.0944	2.7699	2.1475	4.1904	2.7702	5.2067	4.1914	6.5883	5.1957	2.4928	3.0492		1.7560	3.0910	2.5437	3.0490	2.4925	4.3767	4.7158	2.5437	3.0909	5.3810	5.0867	4.7137	4.3748	7.3596	6.7370	6.9629	6.1731	5.1132	5.4075
H14	2.1473	1.0944	2.7699	2.1475	4.1904	2.7702	5.2067	4.1914	6.5883	5.1957	3.0492	2.4928	1.7560		2.5437	3.0910	2.4925	3.0490	4.7158	4.3767	3.0909	2.5437	5.0867	5.3810	4.3748	4.7137	7.3596	6.9629	6.7370	6.1731	5.4075	5.1132
H15	2.1469	2.7693	1.0944	4.1900	2.1476	5.2049	2.7721	6.5926	4.1898	7.7017	3.0490	2.4925	3.0910	2.5437		1.7561	4.3764	4.7155	3.0491	2.4927	5.3819	5.0874	2.5431	3.0899	6.7094	6.9352	4.8721	4.7401	4.4015	8.6604	7.8564	7.6569
H16	2.1469	2.7693	1.0944	4.1900	2.1476	5.2049	2.7721	6.5926	4.1898	7.7017	2.4925	3.0490	2.5437	3.0910	1.7561		4.7155	4.3764	2.4927	3.0491	5.0874	5.3819	3.0899	2.5431	6.9352	6.7094	4.8721	4.4015	4.7401	8.6604	7.6569	7.8564
H17	2.7693	2.1469	4.1900	1.0944	5.2049	2.1476	6.5926	2.7721	7.7017	4.1898	3.0910	2.5437	3.0490	2.4925	4.3764	4.7155		1.7561	5.3819	5.0874	3.0491	2.4927	6.7094	6.9352	2.5431	3.0899	8.6604	7.8564	7.6569	4.8721	4.7401	4.4015
H18	2.7693	2.1469	4.1900	1.0944	5.2049	2.1476	6.5926	2.7721	7.7017	4.1898	2.5437	3.0910	2.4925	3.0490	4.7155	4.3764	1.7561		5.0874	5.3819	2.4927	3.0491	6.9352	6.7094	3.0899	2.5431	8.6604	7.6569	7.8564	4.8721	4.4015	4.7401
H19	2.7689	4.1896	2.1466	5.2046	1.0945	6.5915	2.1477	7.7121	2.7596	9.0662	2.5437	3.0909	4.3767	4.7158	3.0491	2.4927	5.3819	5.0874		1.7558	6.7110	6.9369	3.0466	2.4904	7.8296	7.6304	3.7619	2.5695	3.1141	9.8757	9.1837	9.3507
H20	2.7689	4.1896	2.1466	5.2046	1.0945	6.5915	2.1477	7.7121	2.7596	9.0662	3.0909	2.5437	4.7158	4.3767	2.4927	3.0491	5.0874	5.3819	1.7558		6.9369	6.7110	2.4904	3.0466	7.6304	7.8296	3.7619	3.1141	2.5695	9.8757	9.3507	9.1837
H21	4.1896	2.7689	5.2046	2.1466	6.5915	1.0945	7.7121	2.1477	9.0662	2.7596	4.3767	4.7158	2.5437	3.0909	5.3819	5.0874	3.0491	2.4927	6.7110	6.9369		1.7558	7.8296	7.6304	3.0466	2.4904	9.8757	9.1837	9.3507	3.7619	2.5695	3.1141
H22	4.1896	2.7689	5.2046	2.1466	6.5915	1.0945	7.7121	2.1477	9.0662	2.7596	4.7158	4.3767	3.0909	2.5437	5.0874	5.3819	2.4927	3.0491	6.9369	6.7110	1.7558		7.6304	7.8296	2.4904	3.0466	9.8757	9.3507	9.1837	3.7619	3.1141	2.5695
H23	4.1875	5.2029	2.7670	6.5897	2.1439	7.7094	1.0931	9.0708	2.1534	10.2255	4.7137	4.3748	5.3810	5.0867	2.5431	3.0899	6.7094	6.9352	3.0466	2.4904	7.8296	7.6304		1.7541	9.1550	9.3215	2.4999	3.0635	2.5085	11.1722	10.3504	10.1999
H24	4.1875	5.2029	2.7670	6.5897	2.1439	7.7094	1.0931	9.0708	2.1534	10.2255	4.3748	4.7137	5.0867	5.3810	3.0899	2.5431	6.9352	6.7094	2.4904	3.0466	7.6304	7.8296	1.7541		9.3215	9.1550	2.4999	2.5085	3.0635	11.1722	10.1999	10.3504
H25	5.2029	4.1875	6.5897	2.7670	7.7094	2.1439	9.0708	1.0931	10.2255	2.1534	5.3810	5.0867	4.7137	4.3748	6.7094	6.9352	2.5431	3.0899	7.8296	7.6304	3.0466	2.4904	9.1550	9.3215		1.7541	11.1722	10.3504	10.1999	2.4999	3.0635	2.5085
H26	5.2029	4.1875	6.5897	2.7670	7.7094	2.1439	9.0708	1.0931	10.2255	2.1534	5.0867	5.3810	4.3748	4.7137	6.9352	6.7094	3.0899	2.5431	7.6304	7.8296	2.4904	3.0466	9.3215	9.1550	1.7541		11.1722	10.1999	10.3504	2.4999	2.5085	3.0635
H27	6.0103	7.2566	4.7140	8.5461	3.4875	9.8002	2.1751	11.0869	1.0900	12.3363	6.1731	6.1731	7.3596	7.3596	4.8721	4.8721	8.6604	8.6604	3.7619	3.7619	9.8757	9.8757	2.4999	2.4999	11.1722	11.1722		1.7637	1.7637	13.2379	12.4294	12.4294
H28	5.2300	6.6171	4.2146	7.7363	2.7941	9.0971	2.1646	10.2626	1.0907	11.5992	5.1132	5.4075	6.7370	6.9629	4.7401	4.4015	7.8564	7.6569	2.5695	3.1141	9.1837	9.3507	3.0635	2.5085	10.3504	10.1999	1.7637		1.7630	12.4294	11.6982	11.8303
H29	5.2300	6.6171	4.2146	7.7363	2.7941	9.0971	2.1646	10.2626	1.0907	11.5992	5.4075	5.1132	6.9629	6.7370	4.4015	4.7401	7.6569	7.8564	3.1141	2.5695	9.3507	9.1837	2.5085	3.0635	10.1999	10.3504	1.7637	1.7630		12.4294	11.8303	11.6982
H30	7.2566	6.0103	8.5461	4.7140	9.8002	3.4875	11.0869	2.1751	12.3363	1.0900	7.3596	7.3596	6.1731	6.1731	8.6604	8.6604	4.8721	4.8721	9.8757	9.8757	3.7619	3.7619	11.1722	11.1722	2.4999	2.4999	13.2379	12.4294	12.4294		1.7637	1.7637
H31	6.6171	5.2300	7.7363	4.2146	9.0971	2.7941	10.2626	2.1646	11.5992	1.0907	6.7370	6.9629	5.1132	5.4075	7.8564	7.6569	4.7401	4.4015	9.1837	9.3507	2.5695	3.1141	10.3504	10.1999	3.0635	2.5085	12.4294	11.6982	11.8303	1.7637		1.7630
H32	6.6171	5.2300	7.7363	4.2146	9.0971	2.7941	10.2626	2.1646	11.5992	1.0907	6.9629	6.7370	5.4075	5.1132	7.6569	7.8564	4.4015	4.7401	9.3507	9.1837	3.1141	2.5695	10.1999	10.3504	2.5085	3.0635	12.4294	11.8303	11.6982	1.7637	1.7630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.314		C1	C2	H13	109.146
C1	C2	H14	109.146		C1	C3	C5	113.322
C1	C3	H15	109.115		C1	C3	H16	109.115
C2	C1	C3	113.314		C2	C1	H11	109.146
C2	C1	H12	109.146		C2	C4	C6	113.322
C2	C4	H17	109.115		C2	C4	H18	109.115
C3	C1	H11	109.163		C3	C1	H12	109.163
C3	C5	C7	113.393		C3	C5	H19	109.106
C3	C5	H20	109.106		C4	C2	H13	109.163
C4	C2	H14	109.163		C4	C6	C8	113.393
C4	C6	H21	109.106		C4	C6	H22	109.106
C5	C3	H15	109.188		C5	C3	H16	109.188
C5	C7	C9	112.717		C5	C7	H23	108.951
C5	C7	H24	108.951		C6	C4	H17	109.188
C6	C4	H18	109.188		C6	C8	C10	112.717
C6	C8	H25	108.951		C6	C8	H26	108.951
C7	C5	H19	109.176		C7	C5	H20	109.176
C7	C9	H27	111.581		C7	C9	H28	110.691
C7	C9	H29	110.691		C8	C6	H21	109.176
C8	C6	H22	109.176		C8	C10	H30	111.581
C8	C10	H31	110.691		C8	C10	H32	110.691
C9	C7	H23	109.664		C9	C7	H24	109.664
C10	C8	H25	109.664		C10	C8	H26	109.664
H11	C1	H12	106.695		H13	C2	H14	106.695
H15	C3	H16	106.700		H17	C4	H18	106.700
H19	C5	H20	106.663		H21	C6	H22	106.663
H23	C7	H24	106.710		H25	C8	H26	106.710
H27	C9	H28	107.952		H27	C9	H29	107.952
H28	C9	H29	107.834		H30	C10	H31	107.952
H30	C10	H32	107.952		H31	C10	H32	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability