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	hartrees
Energy at 0K	-231.350345
Energy at 298.15K
HF Energy	-233.221978
Nuclear repulsion energy	188.772023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3152	30.22
2	A'	3132	3132	34.44
3	A'	3070	3070	26.13
4	A'	3054	3054	26.66
5	A'	3003	3003	77.27
6	A'	2976	2976	42.97
7	A'	1549	1549	2.55
8	A'	1528	1528	8.04
9	A'	1523	1523	5.87
10	A'	1513	1513	1.59
11	A'	1499	1499	0.20
12	A'	1451	1451	20.68
13	A'	1434	1434	1.39
14	A'	1357	1357	2.70
15	A'	1245	1245	27.18
16	A'	1167	1167	113.54
17	A'	1138	1138	50.99
18	A'	1065	1065	3.22
19	A'	980	980	25.07
20	A'	920	920	6.05
21	A'	440	440	0.50
22	A'	412	412	3.42
23	A'	194	194	1.46
24	A"	3127	3127	65.28
25	A"	3104	3104	0.34
26	A"	3051	3051	61.88
27	A"	3007	3007	59.72
28	A"	1518	1518	7.36
29	A"	1501	1501	6.51
30	A"	1332	1332	0.22
31	A"	1285	1285	1.65
32	A"	1213	1213	5.66
33	A"	1183	1183	0.34
34	A"	919	919	1.52
35	A"	782	782	0.90
36	A"	239	239	2.68
37	A"	232	232	1.24
38	A"	109	109	1.68
39	A"	102	102	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.632	0.000
O2	-1.270	-0.302	0.000
C3	0.000	0.326	0.000
C4	1.080	-0.737	0.000
C5	2.481	-0.132	0.000
H6	-3.258	0.069	0.000
H7	-2.299	1.272	0.890
H8	-2.299	1.272	-0.890
H9	0.101	0.969	0.886
H10	0.101	0.969	-0.886
H11	0.943	-1.371	-0.877
H12	0.943	-1.371	0.877
H13	2.644	0.490	0.882
H14	2.644	0.490	-0.882
H15	3.243	-0.911	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4116	2.3485	3.6730	4.8700	1.0873	1.0962	1.0962	2.6080	2.6080	3.9347	3.9347	5.0523	5.0523	5.7813
O2	1.4116		1.4163	2.3896	3.7547	2.0227	2.0802	2.0802	2.0686	2.0686	2.6091	2.6091	4.0894	4.0894	4.5538
C3	2.3485	1.4163		1.5152	2.5231	3.2684	2.6407	2.6407	1.0994	1.0994	2.1302	2.1302	2.7922	2.7922	3.4709
C4	3.6730	2.3896	1.5152		1.5264	4.4123	4.0306	4.0306	2.1572	2.1572	1.0912	1.0912	2.1750	2.1750	2.1702
C5	4.8700	3.7547	2.5231	1.5264		5.7429	5.0612	5.0612	2.7678	2.7678	2.1616	2.1616	1.0913	1.0913	1.0896
H6	1.0873	2.0227	3.2684	4.4123	5.7429		1.7775	1.7775	3.5892	3.5892	4.5264	4.5264	5.9829	5.9829	6.5747
H7	1.0962	2.0802	2.6407	4.0306	5.0612	1.7775		1.7794	2.4196	3.0010	4.5406	4.1826	5.0050	5.3092	6.0228
H8	1.0962	2.0802	2.6407	4.0306	5.0612	1.7775	1.7794		3.0010	2.4196	4.1826	4.5406	5.3092	5.0050	6.0228
H9	2.6080	2.0686	1.0994	2.1572	2.7678	3.5892	2.4196	3.0010		1.7712	3.0484	2.4869	2.5877	3.1335	3.7670
H10	2.6080	2.0686	1.0994	2.1572	2.7678	3.5892	3.0010	2.4196	1.7712		2.4869	3.0484	3.1335	2.5877	3.7670
H11	3.9347	2.6091	2.1302	1.0912	2.1616	4.5264	4.5406	4.1826	3.0484	2.4869		1.7549	3.0748	2.5220	2.5049
H12	3.9347	2.6091	2.1302	1.0912	2.1616	4.5264	4.1826	4.5406	2.4869	3.0484	1.7549		2.5220	3.0748	2.5049
H13	5.0523	4.0894	2.7922	2.1750	1.0913	5.9829	5.0050	5.3092	2.5877	3.1335	3.0748	2.5220		1.7631	1.7603
H14	5.0523	4.0894	2.7922	2.1750	1.0913	5.9829	5.3092	5.0050	3.1335	2.5877	2.5220	3.0748	1.7631		1.7603
H15	5.7813	4.5538	3.4709	2.1702	1.0896	6.5747	6.0228	6.0228	3.7670	3.7670	2.5049	2.5049	1.7603	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.296	O2	C1	H6	107.369
O2	C1	H7	111.472	O2	C1	H8	111.472
O2	C3	C4	109.158	O2	C3	H9	109.994
O2	C3	H10	109.994	C3	C4	C5	112.102
C3	C4	H11	108.535	C3	C4	H12	108.535
C4	C3	H9	110.175	C4	C3	H10	110.175
C4	C5	H13	111.299	C4	C5	H14	111.299
C4	C5	H15	111.017	C5	C4	H11	110.234
C5	C4	H12	110.234	H6	C1	H7	108.985
H6	C1	H8	108.985	H7	C1	H8	108.500
H9	C3	H10	107.328	H11	C4	H12	107.046
H13	C5	H14	107.766	H13	C5	H15	107.642
H14	C5	H15	107.642

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

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