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	hartrees
Energy at 0K	-233.593277
Energy at 298.15K
HF Energy	-232.230980
Nuclear repulsion energy	189.971295

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'	3245	2954	46.63	95.17	0.41	0.58
2	A'	3218	2929	55.30	83.78	0.49	0.65
3	A'	3168	2884	24.73	125.50	0.09	0.16
4	A'	3152	2870	44.69	176.88	0.00	0.01
5	A'	3124	2845	89.30	202.58	0.02	0.04
6	A'	3101	2823	35.29	24.70	0.09	0.16
7	A'	1651	1503	3.51	2.70	0.75	0.86
8	A'	1627	1481	5.30	2.25	0.68	0.81
9	A'	1624	1478	6.36	2.35	0.72	0.84
10	A'	1610	1466	0.79	5.31	0.74	0.85
11	A'	1610	1465	0.61	5.17	0.66	0.80
12	A'	1563	1423	24.03	0.15	0.45	0.62
13	A'	1538	1400	2.20	0.21	0.36	0.53
14	A'	1457	1326	5.93	1.10	0.52	0.69
15	A'	1353	1232	79.52	0.95	0.33	0.50
16	A'	1280	1165	175.45	7.77	0.35	0.51
17	A'	1215	1106	11.37	3.97	0.15	0.26
18	A'	1122	1021	7.85	8.55	0.49	0.66
19	A'	1061	966	24.17	2.22	0.73	0.84
20	A'	970	883	3.01	7.56	0.20	0.34
21	A'	465	423	0.71	4.22	0.14	0.24
22	A'	436	397	3.22	1.14	0.32	0.48
23	A'	207	188	1.39	0.18	0.23	0.37
24	A"	3216	2928	105.86	2.89	0.75	0.86
25	A"	3188	2902	0.00	92.17	0.75	0.86
26	A"	3161	2878	77.38	54.29	0.75	0.86
27	A"	3123	2843	45.58	60.79	0.75	0.86
28	A"	1616	1471	3.99	5.94	0.75	0.86
29	A"	1615	1470	7.94	3.91	0.75	0.86
30	A"	1430	1302	0.65	6.87	0.75	0.86
31	A"	1381	1258	2.26	0.06	0.75	0.86
32	A"	1302	1186	8.18	0.02	0.75	0.86
33	A"	1273	1159	0.52	1.12	0.75	0.86
34	A"	970	883	1.37	0.13	0.75	0.86
35	A"	817	744	0.71	0.04	0.75	0.86
36	A"	253	230	0.99	0.02	0.75	0.86
37	A"	234	213	3.54	0.01	0.75	0.86
38	A"	122	111	1.61	0.02	0.75	0.86
39	A"	106	97	1.81	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.630	0.000
O2	-1.259	-0.264	0.000
C3	0.000	0.335	0.000
C4	1.067	-0.742	0.000
C5	2.477	-0.162	0.000
H6	-3.237	0.057	0.000
H7	-2.307	1.266	0.883
H8	-2.307	1.266	-0.883
H9	0.109	0.972	0.878
H10	0.109	0.972	-0.878
H11	0.923	-1.372	-0.870
H12	0.923	-1.372	0.870
H13	2.651	0.453	0.876
H14	2.651	0.453	-0.876
H15	3.218	-0.951	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3889	2.3401	3.6554	4.8632	1.0802	1.0879	1.0879	2.6065	2.6065	3.9103	3.9103	5.0524	5.0524	5.7611
O2	1.3889		1.3937	2.3741	3.7370	2.0038	2.0540	2.0540	2.0417	2.0417	2.5968	2.5968	4.0708	4.0708	4.5295
C3	2.3401	1.3937		1.5154	2.5262	3.2485	2.6396	2.6396	1.0901	1.0901	2.1264	2.1264	2.7950	2.7950	3.4658
C4	3.6554	2.3741	1.5154		1.5246	4.3769	4.0238	4.0238	2.1503	2.1503	1.0844	1.0844	2.1696	2.1696	2.1618
C5	4.8632	3.7370	2.5262	1.5246		5.7177	5.0696	5.0696	2.7680	2.7680	2.1536	2.1536	1.0849	1.0849	1.0830
H6	1.0802	2.0038	3.2485	4.3769	5.7177		1.7627	1.7627	3.5780	3.5780	4.4831	4.4831	5.9660	5.9660	6.5332
H7	1.0879	2.0540	2.6396	4.0238	5.0696	1.7627		1.7651	2.4336	3.0034	4.5235	4.1701	5.0242	5.3231	6.0185
H8	1.0879	2.0540	2.6396	4.0238	5.0696	1.7627	1.7651		3.0034	2.4336	4.1701	4.5235	5.3231	5.0242	6.0185
H9	2.6065	2.0417	1.0901	2.1503	2.7680	3.5780	2.4336	3.0034		1.7551	3.0351	2.4812	2.5945	3.1317	3.7598
H10	2.6065	2.0417	1.0901	2.1503	2.7680	3.5780	3.0034	2.4336	1.7551		2.4812	3.0351	3.1317	2.5945	3.7598
H11	3.9103	2.5968	2.1264	1.0844	2.1536	4.4831	4.5235	4.1701	3.0351	2.4812		1.7409	3.0614	2.5142	2.4911
H12	3.9103	2.5968	2.1264	1.0844	2.1536	4.4831	4.1701	4.5235	2.4812	3.0351	1.7409		2.5142	3.0614	2.4911
H13	5.0524	4.0708	2.7950	2.1696	1.0849	5.9660	5.0242	5.3231	2.5945	3.1317	3.0614	2.5142		1.7526	1.7500
H14	5.0524	4.0708	2.7950	2.1696	1.0849	5.9660	5.3231	5.0242	3.1317	2.5945	2.5142	3.0614	1.7526		1.7500
H15	5.7611	4.5295	3.4658	2.1618	1.0830	6.5332	6.0185	6.0185	3.7598	3.7598	2.4911	2.4911	1.7500	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.481	O2	C1	H6	107.836
O2	C1	H7	111.474	O2	C1	H8	111.474
O2	C3	C4	109.317	O2	C3	H9	109.971
O2	C3	H10	109.971	C3	C4	C5	112.396
C3	C4	H11	108.618	C3	C4	H12	108.618
C4	C3	H9	110.167	C4	C3	H10	110.167
C4	C5	H13	111.372	C4	C5	H14	111.372
C4	C5	H15	110.855	C5	C4	H11	110.126
C5	C4	H12	110.126	H6	C1	H7	108.779
H6	C1	H8	108.779	H7	C1	H8	108.431
H9	C3	H10	107.228	H11	C4	H12	106.778
H13	C5	H14	107.753	H13	C5	H15	107.656
H14	C5	H15	107.656

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

using model chemistry: HF/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.895
2	O	-0.607
3	C	-0.093
4	C	-0.483
5	C	-0.923
6	H	0.347
7	H	0.336
8	H	0.336
9	H	0.315
10	H	0.315
11	H	0.259
12	H	0.259
13	H	0.276
14	H	0.276
15	H	0.284

	x	y	z	Total
	0.245	1.158	0.000	1.184
CHELPG
AIM
ESP

	x	y	z
x	9.346	-0.355	0.000
y	-0.355	7.458	0.000
z	0.000	0.000	7.072

<r²>	179.806
(<r²>)^1/2	13.409

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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