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	hartrees
Energy at 0K	-233.524608
Energy at 298.15K
HF Energy	-232.158593
Nuclear repulsion energy	188.856444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3044	25.28
2	A'	3218	3023	28.33
3	A'	3137	2946	22.87
4	A'	3117	2928	28.25
5	A'	3075	2888	73.23
6	A'	3044	2859	47.28
7	A'	1573	1477	1.49
8	A'	1556	1462	9.73
9	A'	1553	1459	4.05
10	A'	1540	1447	1.06
11	A'	1515	1423	0.45
12	A'	1463	1374	22.05
13	A'	1460	1371	2.67
14	A'	1364	1281	3.60
15	A'	1253	1177	33.16
16	A'	1189	1117	107.58
17	A'	1153	1083	36.76
18	A'	1095	1028	2.66
19	A'	995	934	24.07
20	A'	934	877	7.44
21	A'	443	416	0.71
22	A'	416	391	3.57
23	A'	195	183	1.68
24	A"	3213	3018	52.74
25	A"	3191	2997	1.95
26	A"	3149	2957	51.51
27	A"	3093	2905	55.40
28	A"	1548	1454	7.88
29	A"	1537	1444	6.30
30	A"	1342	1261	0.12
31	A"	1296	1217	0.96
32	A"	1224	1149	7.57
33	A"	1191	1119	0.85
34	A"	925	869	1.38
35	A"	784	736	0.65
36	A"	246	231	1.57
37	A"	233	219	3.02
38	A"	111	104	1.27
39	A"	99	93	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	0.613	0.000
O2	-1.265	-0.322	0.000
C3	0.000	0.328	0.000
C4	1.085	-0.726	0.000
C5	2.478	-0.105	0.000
H6	-3.254	0.039	0.000
H7	-2.299	1.248	0.890
H8	-2.299	1.248	-0.890
H9	0.089	0.970	0.886
H10	0.089	0.970	-0.886
H11	0.951	-1.359	-0.877
H12	0.951	-1.359	0.877
H13	2.629	0.518	0.881
H14	2.629	0.518	-0.881
H15	3.248	-0.874	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4185	2.3495	3.6701	4.8630	1.0856	1.0939	1.0939	2.6030	2.6030	3.9290	3.9290	5.0397	5.0397	5.7746
O2	1.4185		1.4216	2.3845	3.7485	2.0217	2.0796	2.0796	2.0702	2.0702	2.5993	2.5993	4.0795	4.0795	4.5462
C3	2.3495	1.4216		1.5124	2.5151	3.2668	2.6312	2.6312	1.0981	1.0981	2.1258	2.1258	2.7792	2.7792	3.4630
C4	3.6701	2.3845	1.5124		1.5244	4.4062	4.0174	4.0174	2.1570	2.1570	1.0902	1.0902	2.1694	2.1694	2.1676
C5	4.8630	3.7485	2.5151	1.5244		5.7334	5.0435	5.0435	2.7651	2.7651	2.1612	2.1612	1.0898	1.0898	1.0883
H6	1.0856	2.0217	3.2668	4.4062	5.7334		1.7791	1.7791	3.5816	3.5816	4.5176	4.5176	5.9678	5.9678	6.5656
H7	1.0939	2.0796	2.6312	4.0174	5.0435	1.7791		1.7796	2.4041	2.9890	4.5257	4.1664	4.9816	5.2870	6.0049
H8	1.0939	2.0796	2.6312	4.0174	5.0435	1.7791	1.7796		2.9890	2.4041	4.1664	4.5257	5.2870	4.9816	6.0049
H9	2.6030	2.0702	1.0981	2.1570	2.7651	3.5816	2.4041	2.9890		1.7727	3.0457	2.4830	2.5797	3.1272	3.7633
H10	2.6030	2.0702	1.0981	2.1570	2.7651	3.5816	2.9890	2.4041	1.7727		2.4830	3.0457	3.1272	2.5797	3.7633
H11	3.9290	2.5993	2.1258	1.0902	2.1612	4.5176	4.5257	4.1664	3.0457	2.4830		1.7549	3.0707	2.5173	2.5058
H12	3.9290	2.5993	2.1258	1.0902	2.1612	4.5176	4.1664	4.5257	2.4830	3.0457	1.7549		2.5173	3.0707	2.5058
H13	5.0397	4.0795	2.7792	2.1694	1.0898	5.9678	4.9816	5.2870	2.5797	3.1272	3.0707	2.5173		1.7623	1.7598
H14	5.0397	4.0795	2.7792	2.1694	1.0898	5.9678	5.2870	4.9816	3.1272	2.5797	2.5173	3.0707	1.7623		1.7598
H15	5.7746	4.5462	3.4630	2.1676	1.0883	6.5656	6.0049	6.0049	3.7633	3.7633	2.5058	2.5058	1.7598	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.640	O2	C1	H6	106.934
O2	C1	H7	111.073	O2	C1	H8	111.073
O2	C3	C4	108.681	O2	C3	H9	109.828
O2	C3	H10	109.828	C3	C4	C5	111.830
C3	C4	H11	108.435	C3	C4	H12	108.435
C4	C3	H9	110.428	C4	C3	H10	110.428
C4	C5	H13	111.080	C4	C5	H14	111.080
C4	C5	H15	111.029	C5	C4	H11	110.403
C5	C4	H12	110.403	H6	C1	H7	109.433
H6	C1	H8	109.433	H7	C1	H8	108.862
H9	C3	H10	107.643	H11	C4	H12	107.189
H13	C5	H14	107.911	H13	C5	H15	107.796
H14	C5	H15	107.796

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)