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	hartrees
Energy at 0K	-233.606871
Energy at 298.15K
HF Energy	-233.621997
Nuclear repulsion energy	188.941691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3012	37.20
2	A'	3112	2996	39.59
3	A'	3047	2933	32.68
4	A'	3035	2922	30.67
5	A'	2976	2865	90.04
6	A'	2949	2839	44.27
7	A'	1541	1484	3.85
8	A'	1521	1464	13.03
9	A'	1516	1459	5.25
10	A'	1502	1446	1.96
11	A'	1490	1435	0.02
12	A'	1438	1384	20.71
13	A'	1424	1370	3.34
14	A'	1340	1290	1.98
15	A'	1242	1195	40.24
16	A'	1181	1137	144.41
17	A'	1137	1095	15.11
18	A'	1069	1029	3.36
19	A'	997	960	26.18
20	A'	916	881	7.00
21	A'	440	423	0.57
22	A'	409	394	3.04
23	A'	193	186	1.44
24	A"	3106	2990	75.96
25	A"	3079	2964	2.83
26	A"	3020	2907	76.95
27	A"	2976	2865	73.54
28	A"	1516	1460	9.70
29	A"	1499	1443	8.53
30	A"	1327	1278	0.36
31	A"	1280	1232	2.31
32	A"	1205	1160	5.32
33	A"	1178	1134	0.06
34	A"	906	872	2.32
35	A"	767	739	1.96
36	A"	245	235	1.08
37	A"	236	227	2.78
38	A"	112	108	2.70
39	A"	104	101	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.651	0.000
O2	-1.268	-0.281	0.000
C3	0.000	0.332	0.000
C4	1.068	-0.743	0.000
C5	2.479	-0.169	0.000
H6	-3.252	0.090	0.000
H7	-2.289	1.296	0.892
H8	-2.289	1.296	-0.892
H9	0.108	0.981	0.887
H10	0.108	0.981	-0.887
H11	0.915	-1.382	-0.877
H12	0.915	-1.382	0.877
H13	2.662	0.453	0.883
H14	2.662	0.453	-0.883
H15	3.230	-0.964	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4028	2.3387	3.6606	4.8656	1.0910	1.1007	1.1007	2.6031	2.6031	3.9173	3.9173	5.0602	5.0602	5.7767
O2	1.4028		1.4089	2.3815	3.7493	2.0183	2.0793	2.0793	2.0673	2.0673	2.5977	2.5977	4.0944	4.0944	4.5495
C3	2.3387	1.4089		1.5156	2.5293	3.2615	2.6391	2.6391	1.1039	1.1039	2.1315	2.1315	2.8069	2.8069	3.4798
C4	3.6606	2.3815	1.5156		1.5240	4.3998	4.0279	4.0279	2.1633	2.1633	1.0954	1.0954	2.1797	2.1797	2.1730
C5	4.8656	3.7493	2.5293	1.5240		5.7375	5.0675	5.0675	2.7801	2.7801	2.1651	2.1651	1.0949	1.0949	1.0931
H6	1.0910	2.0183	3.2615	4.3998	5.7375		1.7824	1.7824	3.5881	3.5881	4.5057	4.5057	5.9907	5.9907	6.5671
H7	1.1007	2.0793	2.6391	4.0279	5.0675	1.7824		1.7834	2.4182	3.0017	4.5348	4.1756	5.0224	5.3267	6.0298
H8	1.1007	2.0793	2.6391	4.0279	5.0675	1.7824	1.7834		3.0017	2.4182	4.1756	4.5348	5.3267	5.0224	6.0298
H9	2.6031	2.0673	1.1039	2.1633	2.7801	3.5881	2.4182	3.0017		1.7733	3.0566	2.4963	2.6075	3.1512	3.7828
H10	2.6031	2.0673	1.1039	2.1633	2.7801	3.5881	3.0017	2.4182	1.7733		2.4963	3.0566	3.1512	2.6075	3.7828
H11	3.9173	2.5977	2.1315	1.0954	2.1651	4.5057	4.5348	4.1756	3.0566	2.4963		1.7544	3.0844	2.5330	2.5103
H12	3.9173	2.5977	2.1315	1.0954	2.1651	4.5057	4.1756	4.5348	2.4963	3.0566	1.7544		2.5330	3.0844	2.5103
H13	5.0602	4.0944	2.8069	2.1797	1.0949	5.9907	5.0224	5.3267	2.6075	3.1512	3.0844	2.5330		1.7657	1.7629
H14	5.0602	4.0944	2.8069	2.1797	1.0949	5.9907	5.3267	5.0224	3.1512	2.6075	2.5330	3.0844	1.7657		1.7629
H15	5.7767	4.5495	3.4798	2.1730	1.0931	6.5671	6.0298	6.0298	3.7828	3.7828	2.5103	2.5103	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.563	O2	C1	H6	107.403
O2	C1	H7	111.747	O2	C1	H8	111.747
O2	C3	C4	108.988	O2	C3	H9	110.120
O2	C3	H10	110.120	C3	C4	C5	112.629
C3	C4	H11	108.369	C3	C4	H12	108.369
C4	C3	H9	110.364	C4	C3	H10	110.364
C4	C5	H13	111.619	C4	C5	H14	111.619
C4	C5	H15	111.191	C5	C4	H11	110.418
C5	C4	H12	110.418	H6	C1	H7	108.827
H6	C1	H8	108.827	H7	C1	H8	108.218
H9	C3	H10	106.873	H11	C4	H12	106.412
H13	C5	H14	107.472	H13	C5	H15	107.354
H14	C5	H15	107.354

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.452
2	O	-0.330
3	C	-0.191
4	C	-0.462
5	C	-0.662
6	H	0.222
7	H	0.195
8	H	0.195
9	H	0.187
10	H	0.187
11	H	0.224
12	H	0.224
13	H	0.218
14	H	0.218
15	H	0.228

	x	y	z	Total
	0.200	1.086	0.000	1.105
CHELPG
AIM
ESP

	x	y	z
x	8.960	-0.405	0.000
y	-0.405	7.040	0.000
z	0.000	0.000	6.743

<r²>	180.567
(<r²>)^1/2	13.438

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

using model chemistry: B3PW91/6-311G*

States and conformations

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