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	hartrees
Energy at 0K	-231.315033
Energy at 298.15K
HF Energy	-233.188675
Nuclear repulsion energy	188.756973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	36.79
2	A'	3132	3132	40.39
3	A'	3070	3070	29.87
4	A'	3056	3056	30.35
5	A'	3003	3003	84.41
6	A'	2977	2977	43.35
7	A'	1563	1563	2.98
8	A'	1543	1543	11.42
9	A'	1539	1539	4.93
10	A'	1526	1526	1.89
11	A'	1510	1510	0.13
12	A'	1458	1458	22.90
13	A'	1446	1446	2.29
14	A'	1359	1359	1.95
15	A'	1253	1253	32.80
16	A'	1177	1177	126.63
17	A'	1145	1145	33.65
18	A'	1072	1072	3.06
19	A'	991	991	25.28
20	A'	923	923	6.39
21	A'	444	444	0.53
22	A'	414	414	3.21
23	A'	195	195	1.45
24	A"	3127	3127	78.67
25	A"	3103	3103	1.19
26	A"	3049	3049	75.70
27	A"	3007	3007	70.23
28	A"	1537	1537	8.89
29	A"	1521	1521	7.55
30	A"	1344	1344	0.32
31	A"	1296	1296	1.79
32	A"	1221	1221	6.34
33	A"	1192	1192	0.28
34	A"	919	919	2.18
35	A"	779	779	1.33
36	A"	244	244	3.23
37	A"	236	236	0.65
38	A"	114	114	2.18
39	A"	105	105	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	0.641	0.000
O2	-1.268	-0.291	0.000
C3	0.000	0.334	0.000
C4	1.072	-0.740	0.000
C5	2.483	-0.155	0.000
H6	-3.254	0.075	0.000
H7	-2.297	1.283	0.890
H8	-2.297	1.283	-0.890
H9	0.104	0.980	0.886
H10	0.104	0.980	-0.886
H11	0.922	-1.375	-0.877
H12	0.922	-1.375	0.877
H13	2.658	0.466	0.882
H14	2.658	0.466	-0.882
H15	3.237	-0.944	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4088	2.3447	3.6666	4.8733	1.0886	1.0980	1.0980	2.6071	2.6071	3.9211	3.9211	5.0633	5.0633	5.7829
O2	1.4088		1.4135	2.3827	3.7537	2.0197	2.0804	2.0804	2.0691	2.0691	2.5964	2.5964	4.0946	4.0946	4.5519
C3	2.3447	1.4135		1.5174	2.5310	3.2645	2.6398	2.6398	1.1013	1.1013	2.1308	2.1308	2.8039	2.8039	3.4801
C4	3.6666	2.3827	1.5174		1.5277	4.4024	4.0292	4.0292	2.1631	2.1631	1.0932	1.0932	2.1791	2.1791	2.1743
C5	4.8733	3.7537	2.5310	1.5277		5.7421	5.0704	5.0704	2.7810	2.7810	2.1669	2.1669	1.0929	1.0929	1.0913
H6	1.0886	2.0197	3.2645	4.4024	5.7421		1.7802	1.7802	3.5890	3.5890	4.5070	4.5070	5.9907	5.9907	6.5706
H7	1.0980	2.0804	2.6398	4.0292	5.0704	1.7802		1.7806	2.4198	3.0019	4.5332	4.1746	5.0219	5.3254	6.0311
H8	1.0980	2.0804	2.6398	4.0292	5.0704	1.7802	1.7806		3.0019	2.4198	4.1746	4.5332	5.3254	5.0219	6.0311
H9	2.6071	2.0691	1.1013	2.1631	2.7810	3.5890	2.4198	3.0019		1.7724	3.0533	2.4928	2.6054	3.1488	3.7817
H10	2.6071	2.0691	1.1013	2.1631	2.7810	3.5890	3.0019	2.4198	1.7724		2.4928	3.0533	3.1488	2.6054	3.7817
H11	3.9211	2.5964	2.1308	1.0932	2.1669	4.5070	4.5332	4.1746	3.0533	2.4928		1.7539	3.0821	2.5308	2.5125
H12	3.9211	2.5964	2.1308	1.0932	2.1669	4.5070	4.1746	4.5332	2.4928	3.0533	1.7539		2.5308	3.0821	2.5125
H13	5.0633	4.0946	2.8039	2.1791	1.0929	5.9907	5.0219	5.3254	2.6054	3.1488	3.0821	2.5308		1.7642	1.7613
H14	5.0633	4.0946	2.8039	2.1791	1.0929	5.9907	5.3254	5.0219	3.1488	2.6054	2.5308	3.0821	1.7642		1.7613
H15	5.7829	4.5519	3.4801	2.1743	1.0913	6.5706	6.0311	6.0311	3.7817	3.7817	2.5125	2.5125	1.7613	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.355	O2	C1	H6	107.244
O2	C1	H7	111.579	O2	C1	H8	111.579
O2	C3	C4	108.721	O2	C3	H9	110.105
O2	C3	H10	110.105	C3	C4	C5	112.437
C3	C4	H11	108.317	C3	C4	H12	108.317
C4	C3	H9	110.374	C4	C3	H10	110.374
C4	C5	H13	111.438	C4	C5	H14	111.438
C4	C5	H15	111.152	C5	C4	H11	110.443
C5	C4	H12	110.443	H6	C1	H7	109.011
H6	C1	H8	109.011	H7	C1	H8	108.361
H9	C3	H10	107.159	H11	C4	H12	106.680
H13	C5	H14	107.626	H13	C5	H15	107.492
H14	C5	H15	107.492

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

States and conformations

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