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	hartrees
Energy at 0K	-233.524608
Energy at 298.15K
HF Energy	-232.154051
Nuclear repulsion energy	189.165377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3029	29.61
2	A'	3231	3019	26.23
3	A'	3147	2941	21.19
4	A'	3130	2924	21.40
5	A'	3078	2876	61.99
6	A'	3044	2845	40.37
7	A'	1592	1488	0.64
8	A'	1572	1468	9.24
9	A'	1569	1466	2.46
10	A'	1554	1452	0.89
11	A'	1529	1429	1.66
12	A'	1476	1379	28.10
13	A'	1469	1373	2.35
14	A'	1372	1282	5.41
15	A'	1263	1180	40.79
16	A'	1202	1123	113.28
17	A'	1163	1086	17.94
18	A'	1101	1029	2.03
19	A'	1011	944	21.10
20	A'	939	877	6.79
21	A'	448	419	0.69
22	A'	419	391	3.13
23	A'	196	183	1.55
24	A"	3225	3014	48.30
25	A"	3202	2992	4.19
26	A"	3149	2942	57.57
27	A"	3091	2888	60.06
28	A"	1564	1462	5.94
29	A"	1552	1450	4.23
30	A"	1357	1268	0.04
31	A"	1309	1223	1.15
32	A"	1238	1157	6.28
33	A"	1202	1124	0.54
34	A"	932	870	1.73
35	A"	788	737	0.98
36	A"	252	236	1.47
37	A"	243	227	2.56
38	A"	119	111	1.73
39	A"	105	98	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.634	0.000
O2	-1.264	-0.307	0.000
C3	0.000	0.332	0.000
C4	1.073	-0.734	0.000
C5	2.474	-0.138	0.000
H6	-3.247	0.072	0.000
H7	-2.286	1.274	0.887
H8	-2.286	1.274	-0.887
H9	0.102	0.977	0.883
H10	0.102	0.977	-0.883
H11	0.928	-1.366	-0.876
H12	0.928	-1.366	0.876
H13	2.635	0.483	0.880
H14	2.635	0.483	-0.880
H15	3.232	-0.918	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4132	2.3381	3.6571	4.8541	1.0856	1.0941	1.0941	2.5992	2.5992	3.9123	3.9123	5.0336	5.0336	5.7629
O2	1.4132		1.4165	2.3759	3.7419	2.0189	2.0807	2.0807	2.0723	2.0723	2.5872	2.5872	4.0748	4.0748	4.5370
C3	2.3381	1.4165		1.5127	2.5181	3.2576	2.6266	2.6266	1.0984	1.0984	2.1240	2.1240	2.7824	2.7824	3.4648
C4	3.6571	2.3759	1.5127		1.5226	4.3948	4.0126	4.0126	2.1566	2.1566	1.0896	1.0896	2.1672	2.1672	2.1663
C5	4.8541	3.7419	2.5181	1.5226		5.7250	5.0433	5.0433	2.7657	2.7657	2.1601	2.1601	1.0890	1.0890	1.0875
H6	1.0856	2.0189	3.2576	4.3948	5.7250		1.7764	1.7764	3.5799	3.5799	4.5018	4.5018	5.9621	5.9621	6.5539
H7	1.0941	2.0807	2.6266	4.0126	5.0433	1.7764		1.7741	2.4061	2.9873	4.5171	4.1590	4.9843	5.2882	6.0026
H8	1.0941	2.0807	2.6266	4.0126	5.0433	1.7764	1.7741		2.9873	2.4061	4.1590	4.5171	5.2882	4.9843	6.0026
H9	2.5992	2.0723	1.0984	2.1566	2.7657	3.5799	2.4061	2.9873		1.7668	3.0440	2.4843	2.5811	3.1260	3.7636
H10	2.5992	2.0723	1.0984	2.1566	2.7657	3.5799	2.9873	2.4061	1.7668		2.4843	3.0440	3.1260	2.5811	3.7636
H11	3.9123	2.5872	2.1240	1.0896	2.1601	4.5018	4.5171	4.1590	3.0440	2.4843		1.7514	3.0687	2.5169	2.5050
H12	3.9123	2.5872	2.1240	1.0896	2.1601	4.5018	4.1590	4.5171	2.4843	3.0440	1.7514		2.5169	3.0687	2.5050
H13	5.0336	4.0748	2.7824	2.1672	1.0890	5.9621	4.9843	5.2882	2.5811	3.1260	3.0687	2.5169		1.7602	1.7585
H14	5.0336	4.0748	2.7824	2.1672	1.0890	5.9621	5.2882	4.9843	3.1260	2.5811	2.5169	3.0687	1.7602		1.7585
H15	5.7629	4.5370	3.4648	2.1663	1.0875	6.5539	6.0026	6.0026	3.7636	3.7636	2.5050	2.5050	1.7585	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.434	O2	C1	H6	107.060
O2	C1	H7	111.537	O2	C1	H8	111.537
O2	C3	C4	108.367	O2	C3	H9	110.337
O2	C3	H10	110.337	C3	C4	C5	112.118
C3	C4	H11	108.318	C3	C4	H12	108.318
C4	C3	H9	110.365	C4	C3	H10	110.365
C4	C5	H13	111.077	C4	C5	H14	111.077
C4	C5	H15	111.100	C5	C4	H11	110.474
C5	C4	H12	110.474	H6	C1	H7	109.163
H6	C1	H8	109.163	H7	C1	H8	108.335
H9	C3	H10	107.076	H11	C4	H12	106.963
H13	C5	H14	107.836	H13	C5	H15	107.799
H14	C5	H15	107.799

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

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

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/6-31G**

States and conformations

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