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	hartrees
Energy at 0K	-230.857445
Energy at 298.15K
HF Energy	-233.746939
Nuclear repulsion energy	188.548929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3001	28.80
2	A'	3088	2986	33.86
3	A'	3026	2927	31.90
4	A'	3020	2920	22.48
5	A'	2964	2866	81.02
6	A'	2935	2838	43.84
7	A'	1527	1476	5.07
8	A'	1510	1460	4.97
9	A'	1504	1454	5.49
10	A'	1495	1446	3.07
11	A'	1480	1431	0.12
12	A'	1426	1378	14.57
13	A'	1414	1368	1.81
14	A'	1337	1293	2.99
15	A'	1229	1189	27.07
16	A'	1154	1116	145.00
17	A'	1124	1087	31.14
18	A'	1048	1013	3.28
19	A'	971	939	24.79
20	A'	908	878	5.31
21	A'	435	421	0.58
22	A'	408	394	3.17
23	A'	194	188	1.36
24	A"	3081	2979	61.73
25	A"	3054	2953	3.12
26	A"	3003	2904	58.70
27	A"	2957	2859	55.63
28	A"	1505	1455	7.13
29	A"	1490	1441	7.22
30	A"	1316	1273	0.29
31	A"	1270	1228	1.73
32	A"	1197	1157	5.41
33	A"	1171	1132	0.25
34	A"	903	873	1.30
35	A"	764	739	1.43
36	A"	240	232	0.39
37	A"	227	220	3.08
38	A"	112	108	2.94
39	A"	103	100	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.339	0.622	0.000
O2	-1.269	-0.295	0.000
C3	0.000	0.329	0.000
C4	1.084	-0.734	0.000
C5	2.489	-0.132	0.000
H6	-3.263	0.047	0.000
H7	-2.319	1.264	0.890
H8	-2.319	1.264	-0.890
H9	0.099	0.976	0.885
H10	0.099	0.976	-0.885
H11	0.946	-1.372	-0.876
H12	0.946	-1.372	0.876
H13	2.656	0.490	0.881
H14	2.656	0.490	-0.881
H15	3.249	-0.913	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4084	2.3569	3.6815	4.8857	1.0884	1.0973	1.0973	2.6171	2.6171	3.9415	3.9415	5.0737	5.0737	5.7948
O2	1.4084		1.4143	2.3938	3.7612	2.0227	2.0788	2.0788	2.0660	2.0660	2.6148	2.6148	4.0990	4.0990	4.5605
C3	2.3569	1.4143		1.5186	2.5310	3.2750	2.6535	2.6535	1.1004	1.1004	2.1350	2.1350	2.8032	2.8032	3.4786
C4	3.6815	2.3938	1.5186		1.5283	4.4164	4.0450	4.0450	2.1630	2.1630	1.0923	1.0923	2.1791	2.1791	2.1726
C5	4.8857	3.7612	2.5310	1.5283		5.7541	5.0843	5.0843	2.7789	2.7789	2.1641	2.1641	1.0919	1.0919	1.0902
H6	1.0884	2.0227	3.2750	4.4164	5.7541		1.7786	1.7786	3.5980	3.5980	4.5275	4.5275	6.0007	6.0007	6.5824
H7	1.0973	2.0788	2.6535	4.0450	5.0843	1.7786		1.7797	2.4345	3.0128	4.5527	4.1963	5.0347	5.3371	6.0441
H8	1.0973	2.0788	2.6535	4.0450	5.0843	1.7786	1.7797		3.0128	2.4345	4.1963	4.5527	5.3371	5.0347	6.0441
H9	2.6171	2.0660	1.1004	2.1630	2.7789	3.5980	2.4345	3.0128		1.7700	3.0549	2.4963	2.6032	3.1458	3.7784
H10	2.6171	2.0660	1.1004	2.1630	2.7789	3.5980	3.0128	2.4345	1.7700		2.4963	3.0549	3.1458	2.6032	3.7784
H11	3.9415	2.6148	2.1350	1.0923	2.1641	4.5275	4.5527	4.1963	3.0549	2.4963		1.7519	3.0791	2.5284	2.5061
H12	3.9415	2.6148	2.1350	1.0923	2.1641	4.5275	4.1963	4.5527	2.4963	3.0549	1.7519		2.5284	3.0791	2.5061
H13	5.0737	4.0990	2.8032	2.1791	1.0919	6.0007	5.0347	5.3371	2.6032	3.1458	3.0791	2.5284		1.7626	1.7601
H14	5.0737	4.0990	2.8032	2.1791	1.0919	6.0007	5.3371	5.0347	3.1458	2.6032	2.5284	3.0791	1.7626		1.7601
H15	5.7948	4.5605	3.4786	2.1726	1.0902	6.5824	6.0441	6.0441	3.7784	3.7784	2.5061	2.5061	1.7601	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.229	O2	C1	H6	107.521
O2	C1	H7	111.515	O2	C1	H8	111.515
O2	C3	C4	109.362	O2	C3	H9	109.858
O2	C3	H10	109.858	C3	C4	C5	112.335
C3	C4	H11	108.611	C3	C4	H12	108.611
C4	C3	H9	110.332	C4	C3	H10	110.332
C4	C5	H13	111.455	C4	C5	H14	111.455
C4	C5	H15	111.036	C5	C4	H11	110.233
C5	C4	H12	110.233	H6	C1	H7	108.929
H6	C1	H8	108.929	H7	C1	H8	108.372
H9	C3	H10	107.074	H11	C4	H12	106.633
H13	C5	H14	107.627	H13	C5	H15	107.535
H14	C5	H15	107.535

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.088
2	O	-0.592
3	C	-0.059
4	C	-0.125
5	C	-0.511
6	H	0.135
7	H	0.123
8	H	0.123
9	H	0.139
10	H	0.139
11	H	0.136
12	H	0.136
13	H	0.151
14	H	0.151
15	H	0.143

	x	y	z	Total
	0.277	1.079	0.000	1.114
CHELPG
AIM
ESP

	x	y	z
x	10.303	-0.436	0.000
y	-0.436	7.990	0.000
z	0.000	0.000	7.502

<r²>	181.928
(<r²>)^1/2	13.488

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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