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	hartrees
Energy at 0K	-230.679757
Energy at 298.15K
HF Energy	-233.625536
Nuclear repulsion energy	185.642186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3038	38.57
2	A'	3129	3008	54.91
3	A'	3062	2943	28.39
4	A'	3033	2916	41.24
5	A'	2994	2878	98.97
6	A'	2975	2860	50.90
7	A'	1540	1480	10.31
8	A'	1529	1470	4.89
9	A'	1521	1462	0.31
10	A'	1513	1455	13.93
11	A'	1485	1427	0.25
12	A'	1440	1384	20.39
13	A'	1426	1371	5.77
14	A'	1355	1303	0.35
15	A'	1206	1159	13.83
16	A'	1148	1104	13.44
17	A'	1099	1057	117.77
18	A'	1068	1027	0.75
19	A'	932	896	2.65
20	A'	897	862	24.14
21	A'	419	403	1.31
22	A'	398	382	3.47
23	A'	186	179	3.11
24	A"	3131	3010	107.84
25	A"	3102	2982	0.23
26	A"	3062	2943	85.40
27	A"	3021	2904	62.28
28	A"	1524	1465	12.18
29	A"	1505	1446	11.42
30	A"	1316	1265	0.01
31	A"	1265	1216	1.31
32	A"	1187	1141	2.75
33	A"	1146	1102	0.02
34	A"	914	878	1.66
35	A"	784	754	5.76
36	A"	229	220	0.35
37	A"	218	209	4.98
38	A"	105	101	5.10
39	A"	96	92	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.432	0.469	0.000
O2	-1.258	-0.385	0.000
C3	0.000	0.355	0.000
C4	1.144	-0.662	0.000
C5	2.529	0.019	0.000
H6	-3.301	-0.195	0.000
H7	-2.464	1.111	0.896
H8	-2.464	1.111	-0.896
H9	0.055	1.003	0.894
H10	0.055	1.003	-0.894
H11	1.038	-1.308	-0.882
H12	1.038	-1.308	0.882
H13	2.663	0.652	0.888
H14	2.663	0.652	-0.888
H15	3.331	-0.730	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4521	2.4347	3.7507	4.9815	1.0935	1.1030	1.1030	2.6959	2.6959	3.9968	3.9968	5.1752	5.1752	5.8866
O2	1.4521		1.4587	2.4175	3.8081	2.0521	2.1205	2.1205	2.1086	2.1086	2.6264	2.6264	4.1515	4.1515	4.6016
C3	2.4347	1.4587		1.5304	2.5513	3.3462	2.7290	2.7290	1.1056	1.1056	2.1488	2.1488	2.8231	2.8231	3.5032
C4	3.7507	2.4175	1.5304		1.5434	4.4693	4.1189	4.1189	2.1811	2.1811	1.0980	1.0980	2.1962	2.1962	2.1882
C5	4.9815	3.8081	2.5513	1.5434		5.8338	5.1892	5.1892	2.8088	2.8088	2.1819	2.1819	1.0989	1.0989	1.0972
H6	1.0935	2.0521	3.3462	4.4693	5.8338		1.7915	1.7915	3.6733	3.6733	4.5650	4.5650	6.0889	6.0889	6.6535
H7	1.1030	2.1205	2.7290	4.1189	5.1892	1.7915		1.7926	2.5211	3.0921	4.6125	4.2560	5.1477	5.4482	6.1463
H8	1.1030	2.1205	2.7290	4.1189	5.1892	1.7915	1.7926		3.0921	2.5211	4.2560	4.6125	5.4482	5.1477	6.1463
H9	2.6959	2.1086	1.1056	2.1811	2.8088	3.6733	2.5211	3.0921		1.7879	3.0753	2.5108	2.6318	3.1784	3.8126
H10	2.6959	2.1086	1.1056	2.1811	2.8088	3.6733	3.0921	2.5211	1.7879		2.5108	3.0753	3.1784	2.6318	3.8126
H11	3.9968	2.6264	2.1488	1.0980	2.1819	4.5650	4.6125	4.2560	3.0753	2.5108		1.7638	3.1007	2.5459	2.5240
H12	3.9968	2.6264	2.1488	1.0980	2.1819	4.5650	4.2560	4.6125	2.5108	3.0753	1.7638		2.5459	3.1007	2.5240
H13	5.1752	4.1515	2.8231	2.1962	1.0989	6.0889	5.1477	5.4482	2.6318	3.1784	3.1007	2.5459		1.7762	1.7734
H14	5.1752	4.1515	2.8231	2.1962	1.0989	6.0889	5.4482	5.1477	3.1784	2.6318	2.5459	3.1007	1.7762		1.7734
H15	5.8866	4.6016	3.5032	2.1882	1.0972	6.6535	6.1463	6.1463	3.8126	3.8126	2.5240	2.5240	1.7734	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.532	O2	C1	H6	106.588
O2	C1	H7	111.454	O2	C1	H8	111.454
O2	C3	C4	107.927	O2	C3	H9	109.868
O2	C3	H10	109.868	C3	C4	C5	112.198
C3	C4	H11	108.554	C3	C4	H12	108.554
C4	C3	H9	110.634	C4	C3	H10	110.634
C4	C5	H13	111.327	C4	C5	H14	111.327
C4	C5	H15	110.788	C5	C4	H11	110.250
C5	C4	H12	110.250	H6	C1	H7	109.295
H6	C1	H8	109.295	H7	C1	H8	108.705
H9	C3	H10	107.913	H11	C4	H12	106.868
H13	C5	H14	107.830	H13	C5	H15	107.701
H14	C5	H15	107.701

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

using model chemistry: B3LYP/SDD

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	-0.440
2	O	-0.319
3	C	-0.176
4	C	-0.325
5	C	-0.635
6	H	0.220
7	H	0.184
8	H	0.184
9	H	0.164
10	H	0.164
11	H	0.195
12	H	0.195
13	H	0.191
14	H	0.191
15	H	0.207

	x	y	z	Total
	0.138	1.694	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	8.423	-0.210	0.000
y	-0.210	6.217	0.000
z	0.000	0.000	6.003

<r²>	186.307
(<r²>)^1/2	13.649

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

using model chemistry: B3LYP/SDD

States and conformations

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