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	hartrees
Energy at 0K	-233.105552
Energy at 298.15K
HF Energy	-230.248449
Nuclear repulsion energy	184.873803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3528	2.04
2	A'	3482	3482	2.55
3	A'	3390	3390	2.89
4	A'	3354	3354	2.72
5	A'	3284	3284	13.16
6	A'	3273	3273	15.63
7	A'	1724	1724	1.92
8	A'	1714	1714	0.24
9	A'	1706	1706	4.23
10	A'	1693	1693	0.98
11	A'	1621	1621	6.72
12	A'	1605	1605	0.78
13	A'	1563	1563	14.79
14	A'	1455	1455	29.54
15	A'	1310	1310	6.81
16	A'	1242	1242	15.71
17	A'	1211	1211	0.33
18	A'	1154	1154	0.06
19	A'	1048	1048	1.75
20	A'	995	995	3.91
21	A'	473	473	0.20
22	A'	417	417	0.67
23	A'	200	200	0.97
24	A"	3528	3528	3.83
25	A"	3499	3499	1.59
26	A"	3419	3419	12.28
27	A"	3387	3387	18.68
28	A"	1716	1716	2.98
29	A"	1680	1680	2.97
30	A"	1432	1432	0.04
31	A"	1375	1375	1.05
32	A"	1254	1254	3.92
33	A"	1206	1206	1.55
34	A"	984	984	1.79
35	A"	820	820	2.54
36	A"	255	255	1.79
37	A"	238	238	0.05
38	A"	116	116	2.31
39	A"	96	96	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.766	0.000
O2	-1.322	-0.304	0.000
C3	0.000	0.334	0.000
C4	1.073	-0.798	0.000
C5	2.517	-0.225	0.000
H6	-3.312	0.281	0.000
H7	-2.243	1.416	0.898
H8	-2.243	1.416	-0.898
H9	0.134	0.982	0.896
H10	0.134	0.982	-0.896
H11	0.922	-1.432	-0.889
H12	0.922	-1.432	0.889
H13	2.689	0.397	0.891
H14	2.689	0.397	-0.891
H15	3.255	-1.040	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4629	2.3590	3.7356	4.9370	1.1054	1.1110	1.1110	2.6206	2.6206	4.0158	4.0158	5.1007	5.1007	5.8596
O2	1.4629		1.4680	2.4455	3.8402	2.0744	2.1478	2.1478	2.1392	2.1392	2.6641	2.6641	4.1685	4.1685	4.6359
C3	2.3590	1.4680		1.5601	2.5787	3.3126	2.6471	2.6471	1.1138	1.1138	2.1819	2.1819	2.8340	2.8340	3.5333
C4	3.7356	2.4455	1.5601		1.5541	4.5161	4.0871	4.0871	2.2030	2.2030	1.1027	1.1027	2.1988	2.1988	2.1954
C5	4.9370	3.8402	2.5787	1.5541		5.8515	5.1144	5.1144	2.8176	2.8176	2.1901	2.1901	1.1000	1.1000	1.0997
H6	1.1054	2.0744	3.3126	4.5161	5.8515		1.7997	1.7997	3.6292	3.6292	4.6530	4.6530	6.0686	6.0686	6.6989
H7	1.1110	2.1478	2.6471	4.0871	5.1144	1.7997		1.7959	2.4162	3.0095	4.6175	4.2576	5.0365	5.3449	6.0882
H8	1.1110	2.1478	2.6471	4.0871	5.1144	1.7997	1.7959		3.0095	2.4162	4.2576	4.6175	5.3449	5.0365	6.0882
H9	2.6206	2.1392	1.1138	2.2030	2.8176	3.6292	2.4162	3.0095		1.7925	3.1042	2.5392	2.6215	3.1730	3.8252
H10	2.6206	2.1392	1.1138	2.2030	2.8176	3.6292	3.0095	2.4162	1.7925		2.5392	3.1042	3.1730	2.6215	3.8252
H11	4.0158	2.6641	2.1819	1.1027	2.1901	4.6530	4.6175	4.2576	3.1042	2.5392		1.7786	3.1050	2.5436	2.5279
H12	4.0158	2.6641	2.1819	1.1027	2.1901	4.6530	4.2576	4.6175	2.5392	3.1042	1.7786		2.5436	3.1050	2.5279
H13	5.1007	4.1685	2.8340	2.1988	1.1000	6.0686	5.0365	5.3449	2.6215	3.1730	3.1050	2.5436		1.7829	1.7829
H14	5.1007	4.1685	2.8340	2.1988	1.1000	6.0686	5.3449	5.0365	3.1730	2.6215	2.5436	3.1050	1.7829		1.7829
H15	5.8596	4.6359	3.5333	2.1954	1.0997	6.6989	6.0882	6.0882	3.8252	3.8252	2.5279	2.5279	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.200	O2	C1	H6	106.921
O2	C1	H7	112.403	O2	C1	H8	112.403
O2	C3	C4	107.687	O2	C3	H9	111.170
O2	C3	H10	111.170	C3	C4	C5	111.794
C3	C4	H11	108.838	C3	C4	H12	108.838
C4	C3	H9	109.829	C4	C3	H10	109.829
C4	C5	H13	110.717	C4	C5	H14	110.717
C4	C5	H15	110.463	C5	C4	H11	109.876
C5	C4	H12	109.876	H6	C1	H7	108.576
H6	C1	H8	108.576	H7	C1	H8	107.845
H9	C3	H10	107.162	H11	C4	H12	107.512
H13	C5	H14	108.271	H13	C5	H15	108.292
H14	C5	H15	108.292

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

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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