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	hartrees
Energy at 0K	-233.205855
Energy at 298.15K	-233.197992
HF Energy	-232.137429
Nuclear repulsion energy	189.568414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3288	3288	50.34	97.05	0.51	0.67
2	A'	3258	3258	52.78	84.48	0.59	0.74
3	A'	3205	3205	25.18	101.15	0.15	0.26
4	A'	3183	3183	43.76	112.18	0.01	0.02
5	A'	3158	3158	80.47	134.12	0.05	0.09
6	A'	3136	3136	30.79	14.08	0.21	0.34
7	A'	1672	1672	1.19	9.27	0.75	0.86
8	A'	1646	1646	8.72	4.87	0.74	0.85
9	A'	1645	1645	3.23	5.20	0.74	0.85
10	A'	1629	1629	0.38	29.43	0.74	0.85
11	A'	1625	1625	0.63	5.29	0.67	0.80
12	A'	1578	1578	33.78	2.80	0.71	0.83
13	A'	1553	1553	3.31	1.40	0.58	0.74
14	A'	1460	1460	6.40	1.06	0.31	0.48
15	A'	1362	1362	83.30	1.87	0.35	0.52
16	A'	1288	1288	164.94	8.94	0.41	0.59
17	A'	1220	1220	9.55	3.59	0.21	0.35
18	A'	1127	1127	7.62	11.00	0.58	0.73
19	A'	1070	1070	25.60	3.89	0.69	0.81
20	A'	973	973	3.42	8.41	0.29	0.45
21	A'	467	467	0.71	3.35	0.19	0.32
22	A'	436	436	3.38	1.47	0.39	0.56
23	A'	207	207	1.61	0.14	0.17	0.30
24	A"	3258	3258	106.85	2.32	0.75	0.86
25	A"	3232	3232	0.21	110.53	0.75	0.86
26	A"	3206	3206	89.04	60.60	0.75	0.86
27	A"	3167	3167	54.13	58.33	0.75	0.86
28	A"	1636	1636	4.92	18.28	0.75	0.86
29	A"	1633	1633	4.56	17.58	0.75	0.86
30	A"	1438	1438	0.50	20.44	0.75	0.86
31	A"	1389	1389	2.84	0.22	0.75	0.86
32	A"	1310	1310	9.05	1.98	0.75	0.86
33	A"	1282	1282	0.23	4.95	0.75	0.86
34	A"	971	971	1.86	0.11	0.75	0.86
35	A"	817	817	0.55	0.05	0.75	0.86
36	A"	255	255	1.77	0.02	0.75	0.86
37	A"	243	243	3.81	0.07	0.75	0.86
38	A"	126	126	2.38	0.01	0.75	0.86
39	A"	109	109	1.66	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.639	0.000
O2	-1.259	-0.258	0.000
C3	0.000	0.342	0.000
C4	1.062	-0.746	0.000
C5	2.482	-0.178	0.000
H6	-3.239	0.061	0.000
H7	-2.306	1.277	0.885
H8	-2.306	1.277	-0.885
H9	0.111	0.982	0.880
H10	0.111	0.982	-0.880
H11	0.909	-1.377	-0.873
H12	0.909	-1.377	0.873
H13	2.664	0.439	0.879
H14	2.664	0.439	-0.879
H15	3.220	-0.977	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3901	2.3403	3.6559	4.8726	1.0845	1.0918	1.0918	2.6094	2.6094	3.9068	3.9068	5.0666	5.0666	5.7723
O2	1.3901		1.3952	2.3723	3.7427	2.0053	2.0587	2.0587	2.0473	2.0473	2.5918	2.5918	4.0811	4.0811	4.5370
C3	2.3403	1.3952		1.5202	2.5361	3.2514	2.6417	2.6417	1.0938	1.0938	2.1316	2.1316	2.8074	2.8074	3.4797
C4	3.6559	2.3723	1.5202		1.5296	4.3763	4.0279	4.0279	2.1597	2.1597	1.0883	1.0883	2.1779	2.1779	2.1704
C5	4.8726	3.7427	2.5361	1.5296		5.7265	5.0826	5.0826	2.7824	2.7824	2.1623	2.1623	1.0892	1.0892	1.0876
H6	1.0845	2.0053	3.2514	4.3763	5.7265		1.7703	1.7703	3.5843	3.5843	4.4766	4.4766	5.9806	5.9806	6.5423
H7	1.0918	2.0587	2.6417	4.0279	5.0826	1.7703		1.7708	2.4354	3.0079	4.5254	4.1697	5.0409	5.3409	6.0339
H8	1.0918	2.0587	2.6417	4.0279	5.0826	1.7703	1.7708		3.0079	2.4354	4.1697	4.5254	5.3409	5.0409	6.0339
H9	2.6094	2.0473	1.0938	2.1597	2.7824	3.5843	2.4354	3.0079		1.7596	3.0457	2.4906	2.6104	3.1479	3.7786
H10	2.6094	2.0473	1.0938	2.1597	2.7824	3.5843	3.0079	2.4354	1.7596		2.4906	3.0457	3.1479	2.6104	3.7786
H11	3.9068	2.5918	2.1316	1.0883	2.1623	4.4766	4.5254	4.1697	3.0457	2.4906		1.7464	3.0739	2.5253	2.5027
H12	3.9068	2.5918	2.1316	1.0883	2.1623	4.4766	4.1697	4.5254	2.4906	3.0457	1.7464		2.5253	3.0739	2.5027
H13	5.0666	4.0811	2.8074	2.1779	1.0892	5.9806	5.0409	5.3409	2.6104	3.1479	3.0739	2.5253		1.7588	1.7565
H14	5.0666	4.0811	2.8074	2.1779	1.0892	5.9806	5.3409	5.0409	3.1479	2.6104	2.5253	3.0739	1.7588		1.7565
H15	5.7723	4.5370	3.4797	2.1704	1.0876	6.5423	6.0339	6.0339	3.7786	3.7786	2.5027	2.5027	1.7565	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.331	O2	C1	H6	107.615
O2	C1	H7	111.527	O2	C1	H8	111.527
O2	C3	C4	108.843	O2	C3	H9	110.092
O2	C3	H10	110.092	C3	C4	C5	112.517
C3	C4	H11	108.473	C3	C4	H12	108.473
C4	C3	H9	110.358	C4	C3	H10	110.358
C4	C5	H13	111.425	C4	C5	H14	111.425
C4	C5	H15	110.924	C5	C4	H11	110.236
C5	C4	H12	110.236	H6	C1	H7	108.863
H6	C1	H8	108.863	H7	C1	H8	108.381
H9	C3	H10	107.090	H11	C4	H12	106.712
H13	C5	H14	107.689	H13	C5	H15	107.595
H14	C5	H15	107.595

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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