All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-393.153195
Energy at 298.15K	-393.176913
HF Energy	-391.630838
Nuclear repulsion energy	519.574518

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/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	3002	0.00
2	Ag	3077	2916	0.00
3	Ag	3075	2915	0.00
4	Ag	3063	2904	0.00
5	Ag	3056	2897	0.00
6	Ag	3055	2896	0.00
7	Ag	1531	1452	0.00
8	Ag	1521	1442	0.00
9	Ag	1512	1433	0.00
10	Ag	1508	1429	0.00
11	Ag	1504	1425	0.00
12	Ag	1434	1360	0.00
13	Ag	1426	1351	0.00
14	Ag	1420	1346	0.00
15	Ag	1368	1297	0.00
16	Ag	1282	1215	0.00
17	Ag	1181	1119	0.00
18	Ag	1105	1047	0.00
19	Ag	1099	1041	0.00
20	Ag	1059	1004	0.00
21	Ag	1044	989	0.00
22	Ag	913	866	0.00
23	Ag	507	481	0.00
24	Ag	361	343	0.00
25	Ag	226	215	0.00
26	Ag	132	125	0.00
27	Au	3164	2999	106.79
28	Au	3136	2973	170.95
29	Au	3125	2962	0.48
30	Au	3108	2946	0.34
31	Au	3095	2934	0.16
32	Au	1523	1443	13.96
33	Au	1350	1280	0.37
34	Au	1341	1271	0.81
35	Au	1310	1242	0.27
36	Au	1246	1181	0.00
37	Au	1056	1001	0.06
38	Au	945	896	0.25
39	Au	823	780	0.34
40	Au	756	717	0.83
41	Au	725	687	3.48
42	Au	246	233	0.00
43	Au	144	136	0.00
44	Au	124	118	0.00
45	Au	41	39	0.00
46	Au	31	29	0.00
47	Bg	3164	2999	0.00
48	Bg	3131	2968	0.00
49	Bg	3117	2954	0.00
50	Bg	3100	2938	0.00
51	Bg	3093	2932	0.00
52	Bg	1523	1443	0.00
53	Bg	1350	1280	0.00
54	Bg	1337	1267	0.00
55	Bg	1331	1262	0.00
56	Bg	1277	1211	0.00
57	Bg	1227	1163	0.00
58	Bg	1006	954	0.00
59	Bg	881	835	0.00
60	Bg	780	740	0.00
61	Bg	742	703	0.00
62	Bg	245	232	0.00
63	Bg	158	150	0.00
64	Bg	92	87	0.00
65	Bg	76	72	0.00
66	Bu	3167	3002	70.41
67	Bu	3077	2916	152.07
68	Bu	3075	2915	75.78
69	Bu	3068	2909	62.50
70	Bu	3058	2899	3.35
71	Bu	3055	2896	0.32
72	Bu	1533	1453	15.89
73	Bu	1527	1447	1.00
74	Bu	1516	1437	0.55
75	Bu	1508	1429	0.09
76	Bu	1504	1425	0.00
77	Bu	1434	1360	4.28
78	Bu	1427	1353	1.77
79	Bu	1399	1327	0.98
80	Bu	1327	1258	1.08
81	Bu	1236	1172	1.61
82	Bu	1134	1075	3.30
83	Bu	1104	1046	0.28
84	Bu	1078	1022	0.52
85	Bu	1016	963	0.01
86	Bu	922	874	2.61
87	Bu	478	453	0.01
88	Bu	405	384	0.11
89	Bu	240	228	0.00
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67439.4 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 63925.8 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/TZVP

A	B	C
0.28512	0.00852	0.00840

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

Geometric Data calculated at MP2/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	-1.400	1.365	0.000
C4	1.400	-1.365	0.000
C5	-1.400	2.889	0.000
C6	1.400	-2.889	0.000
C7	-2.799	3.494	0.000
C8	2.799	-3.494	0.000
C9	-2.781	5.019	0.000
C10	2.781	-5.019	0.000
H11	0.546	1.121	0.879
H12	0.546	1.121	-0.879
H13	-0.546	-1.121	0.879
H14	-0.546	-1.121	-0.879
H15	-1.945	1.005	-0.879
H16	-1.945	1.005	0.879
H17	1.945	-1.005	-0.879
H18	1.945	-1.005	0.879
H19	-0.853	3.248	0.879
H20	-0.853	3.248	-0.879
H21	0.853	-3.248	0.879
H22	0.853	-3.248	-0.879
H23	-3.342	3.132	-0.878
H24	-3.342	3.132	0.878
H25	3.342	-3.132	-0.878
H26	3.342	-3.132	0.878
H27	-3.790	5.432	0.000
H28	-2.262	5.398	0.882
H29	-2.262	5.398	-0.882
H30	3.790	-5.432	0.000
H31	2.262	-5.398	0.882
H32	2.262	-5.398	-0.882

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		1.5242	1.5242	2.5465	2.5464	3.9104	3.9112	5.0939	5.0845	6.4148	1.0952	1.0952	2.1488	2.1488	2.1484	2.1484	2.7712	2.7712	2.7708	2.7708	4.1925	4.1925	4.1904	4.1904	5.2064	5.2064	6.0143	5.2334	5.2334	7.2614	6.6214	6.6214
C2	1.5242		2.5465	1.5242	3.9104	2.5464	5.0939	3.9112	6.4148	5.0845	2.1488	2.1488	1.0952	1.0952	2.7712	2.7712	2.1484	2.1484	4.1925	4.1925	2.7708	2.7708	5.2064	5.2064	4.1904	4.1904	7.2614	6.6214	6.6214	6.0143	5.2334	5.2334
C3	1.5242	2.5465		3.9105	1.5240	5.0928	2.5475	6.4219	3.9058	7.6309	2.1490	2.1490	2.7718	2.7718	1.0951	1.0951	4.1929	4.1929	2.1482	2.1482	5.2081	5.2081	2.7688	2.7688	6.5943	6.5943	4.7170	4.2174	4.2174	8.5518	7.7414	7.7414
C4	2.5465	1.5242	3.9105		5.0928	1.5240	6.4219	2.5475	7.6309	3.9058	2.7718	2.7718	2.1490	2.1490	4.1929	4.1929	1.0951	1.0951	5.2081	5.2081	2.1482	2.1482	6.5943	6.5943	2.7688	2.7688	8.5518	7.7414	7.7414	4.7170	4.2174	4.2174
C5	2.5464	3.9104	1.5240	5.0928		6.4208	1.5242	7.6403	2.5381	8.9449	2.7721	2.7721	4.1933	4.1933	2.1492	2.1492	5.2085	5.2085	1.0952	1.0952	6.5960	6.5960	2.1454	2.1454	7.7146	7.7146	3.4898	2.7958	2.7958	9.8067	9.1031	9.1031
C6	3.9104	2.5464	5.0928	1.5240	6.4208		7.6403	1.5242	8.9449	2.5381	4.1933	4.1933	2.7721	2.7721	5.2085	5.2085	2.1492	2.1492	6.5960	6.5960	1.0952	1.0952	7.7146	7.7146	2.1454	2.1454	9.8067	9.1031	9.1031	3.4898	2.7958	2.7958
C7	3.9112	5.0939	2.5475	6.4219	1.5242	7.6403		8.9537	1.5247	10.1784	4.1943	4.1943	5.2103	5.2103	2.7740	2.7740	6.5972	6.5972	2.1493	2.1493	7.7174	7.7174	1.0939	1.0939	9.0770	9.0770	2.1764	2.1660	2.1660	11.0943	10.2695	10.2695
C8	5.0939	3.9112	6.4219	2.5475	7.6403	1.5242	8.9537		10.1784	1.5247	5.2103	5.2103	4.1943	4.1943	6.5972	6.5972	2.7740	2.7740	7.7174	7.7174	2.1493	2.1493	9.0770	9.0770	1.0939	1.0939	11.0943	10.2695	10.2695	2.1764	2.1660	2.1660
C9	5.0845	6.4148	3.9058	7.6309	2.5381	8.9449	1.5247	10.1784		11.4752	5.1992	5.1992	6.5927	6.5927	4.1926	4.1926	7.7069	7.7069	2.7614	2.7614	9.0724	9.0724	2.1549	2.1549	10.2324	10.2324	1.0907	1.0915	1.0915	12.3446	11.6069	11.6069
C10	6.4148	5.0845	7.6309	3.9058	8.9449	2.5381	10.1784	1.5247	11.4752		6.5927	6.5927	5.1992	5.1992	7.7069	7.7069	4.1926	4.1926	9.0724	9.0724	2.7614	2.7614	10.2324	10.2324	2.1549	2.1549	12.3446	11.6069	11.6069	1.0907	1.0915	1.0915
H11	1.0952	2.1488	2.1490	2.7718	2.7721	4.1933	4.1943	5.2103	5.1992	6.5927		1.7574	2.4944	3.0513	3.0512	2.4942	3.0932	2.5454	2.5454	3.0931	4.3796	4.7190	4.7170	4.3777	5.3847	5.0902	6.1772	5.1165	5.4110	7.3644	6.7414	6.9675
H12	1.0952	2.1488	2.1490	2.7718	2.7721	4.1933	4.1943	5.2103	5.1992	6.5927	1.7574		3.0513	2.4944	2.4942	3.0512	2.5454	3.0932	3.0931	2.5454	4.7190	4.3796	4.3777	4.7170	5.0902	5.3847	6.1772	5.4110	5.1165	7.3644	6.9675	6.7414
H13	2.1488	1.0952	2.7718	2.1490	4.1933	2.7721	5.2103	4.1943	6.5927	5.1992	2.4944	3.0513		1.7574	3.0932	2.5454	3.0512	2.4942	4.3796	4.7190	2.5454	3.0931	5.3847	5.0902	4.7170	4.3777	7.3644	6.7414	6.9675	6.1772	5.1165	5.4110
H14	2.1488	1.0952	2.7718	2.1490	4.1933	2.7721	5.2103	4.1943	6.5927	5.1992	3.0513	2.4944	1.7574		2.5454	3.0932	2.4942	3.0512	4.7190	4.3796	3.0931	2.5454	5.0902	5.3847	4.3777	4.7170	7.3644	6.9675	6.7414	6.1772	5.4110	5.1165
H15	2.1484	2.7712	1.0951	4.1929	2.1492	5.2085	2.7740	6.5972	4.1926	7.7069	3.0512	2.4942	3.0932	2.5454		1.7574	4.3793	4.7188	3.0512	2.4944	5.3856	5.0909	2.5448	3.0921	6.7140	6.9399	4.8753	4.7432	4.4043	8.6662	7.8617	7.6619
H16	2.1484	2.7712	1.0951	4.1929	2.1492	5.2085	2.7740	6.5972	4.1926	7.7069	2.4942	3.0512	2.5454	3.0932	1.7574		4.7188	4.3793	2.4944	3.0512	5.0909	5.3856	3.0921	2.5448	6.9399	6.7140	4.8753	4.4043	4.7432	8.6662	7.6619	7.8617
H17	2.7712	2.1484	4.1929	1.0951	5.2085	2.1492	6.5972	2.7740	7.7069	4.1926	3.0932	2.5454	3.0512	2.4942	4.3793	4.7188		1.7574	5.3856	5.0909	3.0512	2.4944	6.7140	6.9399	2.5448	3.0921	8.6662	7.8617	7.6619	4.8753	4.7432	4.4043
H18	2.7712	2.1484	4.1929	1.0951	5.2085	2.1492	6.5972	2.7740	7.7069	4.1926	2.5454	3.0932	2.4942	3.0512	4.7188	4.3793	1.7574		5.0909	5.3856	2.4944	3.0512	6.9399	6.7140	3.0921	2.5448	8.6662	7.6619	7.8617	4.8753	4.4043	4.7432
H19	2.7708	4.1925	2.1482	5.2081	1.0952	6.5960	2.1493	7.7174	2.7614	9.0724	2.5454	3.0931	4.3796	4.7190	3.0512	2.4944	5.3856	5.0909		1.7571	6.7156	6.9416	3.0487	2.4920	7.8350	7.6357	3.7644	2.5711	3.1162	9.8823	9.1898	9.3570
H20	2.7708	4.1925	2.1482	5.2081	1.0952	6.5960	2.1493	7.7174	2.7614	9.0724	3.0931	2.5454	4.7190	4.3796	2.4944	3.0512	5.0909	5.3856	1.7571		6.9416	6.7156	2.4920	3.0487	7.6357	7.8350	3.7644	3.1162	2.5711	9.8823	9.3570	9.1898
H21	4.1925	2.7708	5.2081	2.1482	6.5960	1.0952	7.7174	2.1493	9.0724	2.7614	4.3796	4.7190	2.5454	3.0931	5.3856	5.0909	3.0512	2.4944	6.7156	6.9416		1.7571	7.8350	7.6357	3.0487	2.4920	9.8823	9.1898	9.3570	3.7644	2.5711	3.1162
H22	4.1925	2.7708	5.2081	2.1482	6.5960	1.0952	7.7174	2.1493	9.0724	2.7614	4.7190	4.3796	3.0931	2.5454	5.0909	5.3856	2.4944	3.0512	6.9416	6.7156	1.7571		7.6357	7.8350	2.4920	3.0487	9.8823	9.3570	9.1898	3.7644	3.1162	2.5711
H23	4.1904	5.2064	2.7688	6.5943	2.1454	7.7146	1.0939	9.0770	2.1549	10.2324	4.7170	4.3777	5.3847	5.0902	2.5448	3.0921	6.7140	6.9399	3.0487	2.4920	7.8350	7.6357		1.7555	9.1612	9.3279	2.5015	3.0656	2.5100	11.1797	10.3573	10.2067
H24	4.1904	5.2064	2.7688	6.5943	2.1454	7.7146	1.0939	9.0770	2.1549	10.2324	4.3777	4.7170	5.0902	5.3847	3.0921	2.5448	6.9399	6.7140	2.4920	3.0487	7.6357	7.8350	1.7555		9.3279	9.1612	2.5015	2.5100	3.0656	11.1797	10.2067	10.3573
H25	5.2064	4.1904	6.5943	2.7688	7.7146	2.1454	9.0770	1.0939	10.2324	2.1549	5.3847	5.0902	4.7170	4.3777	6.7140	6.9399	2.5448	3.0921	7.8350	7.6357	3.0487	2.4920	9.1612	9.3279		1.7555	11.1797	10.3573	10.2067	2.5015	3.0656	2.5100
H26	5.2064	4.1904	6.5943	2.7688	7.7146	2.1454	9.0770	1.0939	10.2324	2.1549	5.0902	5.3847	4.3777	4.7170	6.9399	6.7140	3.0921	2.5448	7.6357	7.8350	2.4920	3.0487	9.3279	9.1612	1.7555		11.1797	10.2067	10.3573	2.5015	2.5100	3.0656
H27	6.0143	7.2614	4.7170	8.5518	3.4898	9.8067	2.1764	11.0943	1.0907	12.3446	6.1772	6.1772	7.3644	7.3644	4.8753	4.8753	8.6662	8.6662	3.7644	3.7644	9.8823	9.8823	2.5015	2.5015	11.1797	11.1797		1.7650	1.7650	13.2467	12.4375	12.4375
H28	5.2334	6.6214	4.2174	7.7414	2.7958	9.1031	2.1660	10.2695	1.0915	11.6069	5.1165	5.4110	6.7414	6.9675	4.7432	4.4043	7.8617	7.6619	2.5711	3.1162	9.1898	9.3570	3.0656	2.5100	10.3573	10.2067	1.7650		1.7644	12.4375	11.7059	11.8381
H29	5.2334	6.6214	4.2174	7.7414	2.7958	9.1031	2.1660	10.2695	1.0915	11.6069	5.4110	5.1165	6.9675	6.7414	4.4043	4.7432	7.6619	7.8617	3.1162	2.5711	9.3570	9.1898	2.5100	3.0656	10.2067	10.3573	1.7650	1.7644		12.4375	11.8381	11.7059
H30	7.2614	6.0143	8.5518	4.7170	9.8067	3.4898	11.0943	2.1764	12.3446	1.0907	7.3644	7.3644	6.1772	6.1772	8.6662	8.6662	4.8753	4.8753	9.8823	9.8823	3.7644	3.7644	11.1797	11.1797	2.5015	2.5015	13.2467	12.4375	12.4375		1.7650	1.7650
H31	6.6214	5.2334	7.7414	4.2174	9.1031	2.7958	10.2695	2.1660	11.6069	1.0915	6.7414	6.9675	5.1165	5.4110	7.8617	7.6619	4.7432	4.4043	9.1898	9.3570	2.5711	3.1162	10.3573	10.2067	3.0656	2.5100	12.4375	11.7059	11.8381	1.7650		1.7644
H32	6.6214	5.2334	7.7414	4.2174	9.1031	2.7958	10.2695	2.1660	11.6069	1.0915	6.9675	6.7414	5.4110	5.1165	7.6619	7.8617	4.4043	4.7432	9.3570	9.1898	3.1162	2.5711	10.2067	10.3573	2.5100	3.0656	12.4375	11.8381	11.7059	1.7650	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.304		C1	C2	H13	109.145
C1	C2	H14	109.145		C1	C3	C5	113.312
C1	C3	H15	109.114		C1	C3	H16	109.114
C2	C1	C3	113.304		C2	C1	H11	109.145
C2	C1	H12	109.145		C2	C4	C6	113.312
C2	C4	H17	109.114		C2	C4	H18	109.114
C3	C1	H11	109.163		C3	C1	H12	109.163
C3	C5	C7	113.384		C3	C5	H19	109.106
C3	C5	H20	109.106		C4	C2	H13	109.163
C4	C2	H14	109.163		C4	C6	C8	113.384
C4	C6	H21	109.106		C4	C6	H22	109.106
C5	C3	H15	109.188		C5	C3	H16	109.188
C5	C7	C9	112.708		C5	C7	H23	108.948
C5	C7	H24	108.948		C6	C4	H17	109.188
C6	C4	H18	109.188		C6	C8	C10	112.708
C6	C8	H25	108.948		C6	C8	H26	108.948
C7	C5	H19	109.175		C7	C5	H20	109.175
C7	C9	H27	111.566		C7	C9	H28	110.684
C7	C9	H29	110.684		C8	C6	H21	109.175
C8	C6	H22	109.175		C8	C10	H30	111.566
C8	C10	H31	110.684		C8	C10	H32	110.684
C9	C7	H23	109.664		C9	C7	H24	109.664
C10	C8	H25	109.664		C10	C8	H26	109.664
H11	C1	H12	106.709		H13	C2	H14	106.709
H15	C3	H16	106.714		H17	C4	H18	106.714
H19	C5	H20	106.676		H21	C6	H22	106.676
H23	C7	H24	106.725		H25	C8	H26	106.725
H27	C9	H28	107.961		H27	C9	H29	107.961
H28	C9	H29	107.845		H30	C10	H31	107.961
H30	C10	H32	107.961		H31	C10	H32	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability