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	hartrees
Energy at 0K	-233.196326
Energy at 298.15K	-233.188359
HF Energy	-233.442641
Nuclear repulsion energy	189.318234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3015	36.76
2	A'	3128	3002	38.45
3	A'	3061	2937	32.07
4	A'	3048	2925	29.82
5	A'	2988	2867	87.42
6	A'	2959	2840	45.34
7	A'	1544	1482	4.11
8	A'	1523	1462	14.69
9	A'	1518	1457	4.51
10	A'	1503	1443	1.78
11	A'	1494	1434	0.00
12	A'	1443	1385	19.85
13	A'	1426	1368	4.59
14	A'	1342	1288	1.92
15	A'	1250	1200	53.39
16	A'	1198	1150	138.50
17	A'	1143	1097	10.34
18	A'	1078	1035	3.97
19	A'	1012	971	25.92
20	A'	920	882	7.08
21	A'	444	426	0.57
22	A'	413	396	3.07
23	A'	195	187	1.42
24	A"	3121	2995	74.42
25	A"	3094	2969	2.49
26	A"	3033	2911	75.86
27	A"	2987	2866	74.47
28	A"	1518	1457	10.01
29	A"	1502	1441	9.04
30	A"	1330	1277	0.43
31	A"	1284	1232	2.40
32	A"	1210	1161	5.50
33	A"	1183	1136	0.04
34	A"	907	871	2.37
35	A"	769	738	1.88
36	A"	248	238	1.59
37	A"	240	230	2.22
38	A"	113	109	2.80
39	A"	107	102	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.657	0.000
O2	-1.267	-0.277	0.000
C3	0.000	0.329	0.000
C4	1.063	-0.748	0.000
C5	2.472	-0.174	0.000
H6	-3.247	0.104	0.000
H7	-2.276	1.302	0.891
H8	-2.276	1.302	-0.891
H9	0.111	0.978	0.887
H10	0.111	0.978	-0.887
H11	0.909	-1.385	-0.877
H12	0.909	-1.385	0.877
H13	2.652	0.448	0.883
H14	2.652	0.448	-0.883
H15	3.223	-0.967	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3989	2.3309	3.6519	4.8514	1.0908	1.1005	1.1005	2.5959	2.5959	3.9100	3.9100	5.0423	5.0423	5.7645
O2	1.3989		1.4042	2.3768	3.7401	2.0171	2.0753	2.0753	2.0634	2.0634	2.5943	2.5943	4.0820	4.0820	4.5425
C3	2.3309	1.4042		1.5132	2.5226	3.2553	2.6307	2.6307	1.1039	1.1039	2.1292	2.1292	2.7979	2.7979	3.4741
C4	3.6519	2.3768	1.5132		1.5214	4.3938	4.0181	4.0181	2.1607	2.1607	1.0950	1.0950	2.1759	2.1759	2.1712
C5	4.8514	3.7401	2.5226	1.5214		5.7262	5.0512	5.0512	2.7722	2.7722	2.1631	2.1631	1.0946	1.0946	1.0927
H6	1.0908	2.0171	3.2553	4.3938	5.7262		1.7819	1.7819	3.5818	3.5818	4.5013	4.5013	5.9754	5.9754	6.5586
H7	1.1005	2.0753	2.6307	4.0181	5.0512	1.7819		1.7824	2.4089	2.9938	4.5267	4.1670	5.0017	5.3069	6.0153
H8	1.1005	2.0753	2.6307	4.0181	5.0512	1.7819	1.7824		2.9938	2.4089	4.1670	4.5267	5.3069	5.0017	6.0153
H9	2.5959	2.0634	1.1039	2.1607	2.7722	3.5818	2.4089	2.9938		1.7730	3.0541	2.4933	2.5958	3.1414	3.7753
H10	2.5959	2.0634	1.1039	2.1607	2.7722	3.5818	2.9938	2.4089	1.7730		2.4933	3.0541	3.1414	2.5958	3.7753
H11	3.9100	2.5943	2.1292	1.0950	2.1631	4.5013	4.5267	4.1670	3.0541	2.4933		1.7547	3.0814	2.5293	2.5098
H12	3.9100	2.5943	2.1292	1.0950	2.1631	4.5013	4.1670	4.5267	2.4933	3.0541	1.7547		2.5293	3.0814	2.5098
H13	5.0423	4.0820	2.7979	2.1759	1.0946	5.9754	5.0017	5.3069	2.5958	3.1414	3.0814	2.5293		1.7654	1.7629
H14	5.0423	4.0820	2.7979	2.1759	1.0946	5.9754	5.3069	5.0017	3.1414	2.5958	2.5293	3.0814	1.7654		1.7629
H15	5.7645	4.5425	3.4741	2.1712	1.0927	6.5586	6.0153	6.0153	3.7753	3.7753	2.5098	2.5098	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.520	O2	C1	H6	107.579
O2	C1	H7	111.706	O2	C1	H8	111.706
O2	C3	C4	109.060	O2	C3	H9	110.136
O2	C3	H10	110.136	C3	C4	C5	112.460
C3	C4	H11	108.369	C3	C4	H12	108.369
C4	C3	H9	110.322	C4	C3	H10	110.322
C4	C5	H13	111.522	C4	C5	H14	111.522
C4	C5	H15	111.257	C5	C4	H11	110.470
C5	C4	H12	110.470	H6	C1	H7	108.811
H6	C1	H8	108.811	H7	C1	H8	108.156
H9	C3	H10	106.849	H11	C4	H12	106.489
H13	C5	H14	107.501	H13	C5	H15	107.409
H14	C5	H15	107.409

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

using model chemistry: HSEh1PBE/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	-0.464
2	O	-0.324
3	C	-0.197
4	C	-0.471
5	C	-0.671
6	H	0.225
7	H	0.198
8	H	0.198
9	H	0.189
10	H	0.189
11	H	0.227
12	H	0.227
13	H	0.221
14	H	0.221
15	H	0.231

	x	y	z	Total
	0.195	1.069	0.000	1.087
CHELPG
AIM
ESP

	x	y	z
x	8.918	-0.405	0.000
y	-0.405	7.035	0.000
z	0.000	0.000	6.751

<r²>	179.856
(<r²>)^1/2	13.411

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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