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	hartrees
Energy at 0K	-233.602659
Energy at 298.15K
HF Energy	-43.349699
Nuclear repulsion energy	108.807842

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'	3342	3013	72.25	97.14	0.53	0.69
2	A'	3281	2957	108.28	82.65	0.55	0.71
3	A'	3240	2921	28.27	161.43	0.11	0.19
4	A'	3198	2883	106.48	272.23	0.02	0.03
5	A'	3192	2877	115.21	93.21	0.07	0.13
6	A'	3178	2865	39.83	4.01	0.59	0.74
7	A'	1666	1502	3.47	9.35	0.69	0.82
8	A'	1646	1483	6.75	6.37	0.51	0.68
9	A'	1640	1479	8.39	13.67	0.74	0.85
10	A'	1633	1472	2.60	26.23	0.73	0.84
11	A'	1609	1451	0.08	6.14	0.73	0.84
12	A'	1563	1409	29.37	1.68	0.24	0.39
13	A'	1561	1407	2.04	2.49	0.06	0.11
14	A'	1470	1325	5.17	2.21	0.36	0.53
15	A'	1326	1195	54.60	6.59	0.38	0.55
16	A'	1256	1132	87.34	19.08	0.36	0.53
17	A'	1212	1093	75.22	6.15	0.75	0.86
18	A'	1136	1024	2.98	19.01	0.47	0.64
19	A'	1017	916	21.99	5.78	0.44	0.61
20	A'	974	878	11.07	21.36	0.26	0.42
21	A'	444	401	1.55	6.23	0.27	0.43
22	A'	422	380	4.50	1.52	0.42	0.60
23	A'	198	178	3.14	0.09	0.44	0.61
24	A"	3303	2977	184.82	10.15	0.75	0.86
25	A"	3263	2941	24.20	98.90	0.75	0.86
26	A"	3259	2938	126.55	65.44	0.75	0.86
27	A"	3224	2906	63.37	59.79	0.75	0.86
28	A"	1636	1475	7.98	19.12	0.75	0.86
29	A"	1633	1472	9.31	20.94	0.75	0.86
30	A"	1429	1288	0.03	31.22	0.75	0.86
31	A"	1375	1240	2.88	0.04	0.75	0.86
32	A"	1291	1164	8.16	2.52	0.75	0.86
33	A"	1257	1133	1.32	14.91	0.75	0.86
34	A"	979	883	1.99	0.05	0.75	0.86
35	A"	828	747	1.67	0.28	0.75	0.86
36	A"	242	218	0.42	0.03	0.75	0.86
37	A"	216	194	7.97	0.27	0.75	0.86
38	A"	115	104	4.68	0.04	0.75	0.86
39	A"	99	89	3.40	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.431	0.455	0.000
O2	-1.250	-0.355	0.000
C3	0.000	0.357	0.000
C4	1.139	-0.668	0.000
C5	2.526	0.013	0.000
H6	-3.278	-0.222	0.000
H7	-2.472	1.087	0.890
H8	-2.472	1.087	-0.890
H9	0.056	0.998	0.885
H10	0.056	0.998	-0.885
H11	1.031	-1.306	-0.876
H12	1.031	-1.306	0.876
H13	2.659	0.643	0.883
H14	2.659	0.643	-0.883
H15	3.323	-0.730	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4324	2.4334	3.7430	4.9775	1.0835	1.0924	1.0924	2.6953	2.6953	3.9825	3.9825	5.1701	5.1701	5.8754
O2	1.4324		1.4386	2.4096	3.7943	2.0324	2.0895	2.0895	2.0783	2.0783	2.6223	2.6223	4.1299	4.1299	4.5885
C3	2.4334	1.4386		1.5326	2.5498	3.3286	2.7271	2.7271	1.0942	1.0942	2.1444	2.1444	2.8164	2.8164	3.4967
C4	3.7430	2.4096	1.5326		1.5455	4.4396	4.1129	4.1129	2.1757	2.1757	1.0891	1.0891	2.1925	2.1925	2.1849
C5	4.9775	3.7943	2.5498	1.5455		5.8091	5.1898	5.1898	2.8033	2.8033	2.1779	2.1779	1.0921	1.0921	1.0899
H6	1.0835	2.0324	3.3286	4.4396	5.8091		1.7758	1.7758	3.6585	3.6585	4.5293	4.5293	6.0643	6.0643	6.6207
H7	1.0924	2.0895	2.7271	4.1129	5.1898	1.7758		1.7795	2.5297	3.0902	4.5960	4.2434	5.1509	5.4473	6.1388
H8	1.0924	2.0895	2.7271	4.1129	5.1898	1.7758	1.7795		3.0902	2.5297	4.2434	4.5960	5.4473	5.1509	6.1388
H9	2.6953	2.0783	1.0942	2.1757	2.8033	3.6585	2.5297	3.0902		1.7701	3.0600	2.5027	2.6278	3.1670	3.8011
H10	2.6953	2.0783	1.0942	2.1757	2.8033	3.6585	3.0902	2.5297	1.7701		2.5027	3.0600	3.1670	2.6278	3.8011
H11	3.9825	2.6223	2.1444	1.0891	2.1779	4.5293	4.5960	4.2434	3.0600	2.5027		1.7514	3.0887	2.5393	2.5200
H12	3.9825	2.6223	2.1444	1.0891	2.1779	4.5293	4.2434	4.5960	2.5027	3.0600	1.7514		2.5393	3.0887	2.5200
H13	5.1701	4.1299	2.8164	2.1925	1.0921	6.0643	5.1509	5.4473	2.6278	3.1670	3.0887	2.5393		1.7653	1.7621
H14	5.1701	4.1299	2.8164	2.1925	1.0921	6.0643	5.4473	5.1509	3.1670	2.6278	2.5393	3.0887	1.7653		1.7621
H15	5.8754	4.5885	3.4967	2.1849	1.0899	6.6207	6.1388	6.1388	3.8011	3.8011	2.5200	2.5200	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.900	O2	C1	H6	106.951
O2	C1	H7	110.991	O2	C1	H8	110.991
O2	C3	C4	108.338	O2	C3	H9	109.527
O2	C3	H10	109.527	C3	C4	C5	111.861
C3	C4	H11	108.577	C3	C4	H12	108.577
C4	C3	H9	110.734	C4	C3	H10	110.734
C4	C5	H13	111.292	C4	C5	H14	111.292
C4	C5	H15	110.814	C5	C4	H11	110.317
C5	C4	H12	110.317	H6	C1	H7	109.396
H6	C1	H8	109.396	H7	C1	H8	109.075
H9	C3	H10	107.969	H11	C4	H12	107.045
H13	C5	H14	107.843	H13	C5	H15	107.718
H14	C5	H15	107.718

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.190
2	O	-0.415
3	C	-0.129
4	C	0.034
5	C	-0.356
6	H	0.178
7	H	0.115
8	H	0.115
9	H	0.081
10	H	0.081
11	H	0.088
12	H	0.088
13	H	0.090
14	H	0.090
15	H	0.133

	x	y	z	Total
	0.113	1.904	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	7.739	-0.125	0.000
y	-0.125	5.802	0.000
z	0.000	0.000	5.631

<r²>	153.571
(<r²>)^1/2	12.392

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

using model chemistry: HF/CEP-31G

States and conformations

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