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	hartrees
Energy at 0K	-232.853033
Energy at 298.15K
HF Energy	-232.220791
Nuclear repulsion energy	189.056797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2996	32.61
2	A'	3140	2975	36.82
3	A'	3080	2918	23.01
4	A'	3059	2898	29.13
5	A'	3019	2861	71.49
6	A'	2996	2838	37.60
7	A'	1567	1485	1.11
8	A'	1541	1460	11.46
9	A'	1536	1456	3.29
10	A'	1523	1443	0.68
11	A'	1520	1440	0.36
12	A'	1477	1400	23.42
13	A'	1451	1375	1.66
14	A'	1370	1298	3.96
15	A'	1271	1205	42.28
16	A'	1201	1138	127.16
17	A'	1155	1095	12.58
18	A'	1083	1027	4.98
19	A'	1011	958	22.65
20	A'	929	880	4.00
21	A'	450	426	0.48
22	A'	417	395	3.38
23	A'	196	186	1.39
24	A"	3137	2973	69.57
25	A"	3114	2951	0.03
26	A"	3070	2909	60.45
27	A"	3027	2868	53.26
28	A"	1525	1445	5.93
29	A"	1511	1432	5.17
30	A"	1337	1267	0.42
31	A"	1298	1230	1.91
32	A"	1231	1167	7.15
33	A"	1199	1136	0.36
34	A"	924	876	1.34
35	A"	786	744	0.28
36	A"	240	227	2.77
37	A"	227	215	1.47
38	A"	105	99	0.39
39	A"	92	87	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.671	0.000
O2	-1.274	-0.288	0.000
C3	0.000	0.321	0.000
C4	1.066	-0.757	0.000
C5	2.472	-0.162	0.000
H6	-3.252	0.132	0.000
H7	-2.259	1.309	0.891
H8	-2.259	1.309	-0.891
H9	0.112	0.962	0.887
H10	0.112	0.962	-0.887
H11	0.923	-1.388	-0.880
H12	0.923	-1.388	0.880
H13	2.637	0.459	0.883
H14	2.637	0.459	-0.883
H15	3.229	-0.948	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4086	2.3330	3.6624	4.8511	1.0883	1.0967	1.0967	2.5924	2.5924	3.9294	3.9294	5.0259	5.0259	5.7674
O2	1.4086		1.4119	2.3869	3.7488	2.0217	2.0767	2.0767	2.0660	2.0660	2.6099	2.6099	4.0783	4.0783	4.5514
C3	2.3330	1.4119		1.5157	2.5192	3.2574	2.6219	2.6219	1.0998	1.0998	2.1316	2.1316	2.7841	2.7841	3.4693
C4	3.6624	2.3869	1.5157		1.5269	4.4085	4.0148	4.0148	2.1562	2.1562	1.0921	1.0921	2.1739	2.1739	2.1714
C5	4.8511	3.7488	2.5192	1.5269		5.7320	5.0346	5.0346	2.7606	2.7606	2.1627	2.1627	1.0925	1.0925	1.0907
H6	1.0883	2.0217	3.2574	4.4085	5.7320		1.7789	1.7789	3.5765	3.5765	4.5290	4.5290	5.9635	5.9635	6.5704
H7	1.0967	2.0767	2.6219	4.0148	5.0346	1.7789		1.7813	2.3967	2.9838	4.5313	4.1710	4.9691	5.2762	6.0008
H8	1.0967	2.0767	2.6219	4.0148	5.0346	1.7789	1.7813		2.9838	2.3967	4.1710	4.5313	5.2762	4.9691	6.0008
H9	2.5924	2.0660	1.0998	2.1562	2.7606	3.5765	2.3967	2.9838		1.7734	3.0491	2.4851	2.5741	3.1238	3.7614
H10	2.5924	2.0660	1.0998	2.1562	2.7606	3.5765	2.9838	2.3967	1.7734		2.4851	3.0491	3.1238	2.5741	3.7614
H11	3.9294	2.6099	2.1316	1.0921	2.1627	4.5290	4.5313	4.1710	3.0491	2.4851		1.7600	3.0753	2.5196	2.5073
H12	3.9294	2.6099	2.1316	1.0921	2.1627	4.5290	4.1710	4.5313	2.4851	3.0491	1.7600		2.5196	3.0753	2.5073
H13	5.0259	4.0783	2.7841	2.1739	1.0925	5.9635	4.9691	5.2762	2.5741	3.1238	3.0753	2.5196		1.7665	1.7640
H14	5.0259	4.0783	2.7841	2.1739	1.0925	5.9635	5.2762	4.9691	3.1238	2.5741	2.5196	3.0753	1.7665		1.7640
H15	5.7674	4.5514	3.4693	2.1714	1.0907	6.5704	6.0008	6.0008	3.7614	3.7614	2.5073	2.5073	1.7640	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.615	O2	C1	H6	107.440
O2	C1	H7	111.365	O2	C1	H8	111.365
O2	C3	C4	109.184	O2	C3	H9	110.059
O2	C3	H10	110.059	C3	C4	C5	111.783
C3	C4	H11	108.558	C3	C4	H12	108.558
C4	C3	H9	110.035	C4	C3	H10	110.035
C4	C5	H13	111.097	C4	C5	H14	111.097
C4	C5	H15	111.005	C5	C4	H11	110.224
C5	C4	H12	110.224	H6	C1	H7	109.004
H6	C1	H8	109.004	H7	C1	H8	108.607
H9	C3	H10	107.453	H11	C4	H12	107.367
H13	C5	H14	107.895	H13	C5	H15	107.797
H14	C5	H15	107.797

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/TZVP

States and conformations

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