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	hartrees
Energy at 0K	-233.619526
Energy at 298.15K
HF Energy	-233.571310
Nuclear repulsion energy	188.717421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	34.54
2	A'	3137	3001	32.34
3	A'	3064	2932	29.06
4	A'	3054	2921	25.27
5	A'	2991	2862	79.48
6	A'	2961	2833	42.41
7	A'	1556	1489	1.35
8	A'	1534	1468	9.75
9	A'	1529	1463	5.46
10	A'	1518	1452	1.87
11	A'	1501	1436	0.84
12	A'	1444	1381	26.30
13	A'	1437	1375	1.68
14	A'	1346	1287	4.19
15	A'	1246	1192	55.17
16	A'	1195	1143	130.93
17	A'	1141	1092	8.23
18	A'	1074	1027	3.02
19	A'	1006	962	24.02
20	A'	919	880	6.76
21	A'	440	421	0.63
22	A'	408	391	2.84
23	A'	193	185	1.45
24	A"	3129	2993	61.14
25	A"	3102	2968	4.18
26	A"	3037	2905	68.83
27	A"	2990	2860	71.76
28	A"	1528	1461	7.71
29	A"	1512	1446	5.92
30	A"	1327	1269	0.11
31	A"	1281	1226	2.00
32	A"	1212	1159	4.76
33	A"	1181	1130	0.08
34	A"	909	870	2.08
35	A"	771	737	2.10
36	A"	245	235	1.56
37	A"	240	230	2.15
38	A"	115	110	2.47
39	A"	105	101	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	0.658	0.000
O2	-1.270	-0.278	0.000
C3	0.000	0.333	0.000
C4	1.067	-0.749	0.000
C5	2.481	-0.175	0.000
H6	-3.255	0.097	0.000
H7	-2.289	1.305	0.893
H8	-2.289	1.305	-0.893
H9	0.113	0.983	0.887
H10	0.113	0.983	-0.887
H11	0.914	-1.386	-0.879
H12	0.914	-1.386	0.879
H13	2.661	0.447	0.885
H14	2.661	0.447	-0.885
H15	3.230	-0.974	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4036	2.3389	3.6635	4.8691	1.0935	1.1030	1.1030	2.6071	2.6071	3.9223	3.9223	5.0601	5.0601	5.7813
O2	1.4036		1.4096	2.3836	3.7527	2.0204	2.0835	2.0835	2.0718	2.0718	2.6021	2.6021	4.0948	4.0948	4.5537
C3	2.3389	1.4096		1.5191	2.5325	3.2639	2.6421	2.6421	1.1058	1.1058	2.1366	2.1366	2.8070	2.8070	3.4844
C4	3.6635	2.3836	1.5191		1.5265	4.4039	4.0340	4.0340	2.1666	2.1666	1.0971	1.0971	2.1812	2.1812	2.1752
C5	4.8691	3.7527	2.5325	1.5265		5.7429	5.0734	5.0734	2.7809	2.7809	2.1676	2.1676	1.0969	1.0969	1.0951
H6	1.0935	2.0204	3.2639	4.4039	5.7429		1.7859	1.7859	3.5946	3.5946	4.5117	4.5117	5.9928	5.9928	6.5733
H7	1.1030	2.0835	2.6421	4.0340	5.0734	1.7859		1.7851	2.4239	3.0072	4.5432	4.1834	5.0240	5.3292	6.0373
H8	1.1030	2.0835	2.6421	4.0340	5.0734	1.7859	1.7851		3.0072	2.4239	4.1834	4.5432	5.3292	5.0240	6.0373
H9	2.6071	2.0718	1.1058	2.1666	2.7809	3.5946	2.4239	3.0072		1.7749	3.0620	2.5008	2.6036	3.1497	3.7854
H10	2.6071	2.0718	1.1058	2.1666	2.7809	3.5946	3.0072	2.4239	1.7749		2.5008	3.0620	3.1497	2.6036	3.7854
H11	3.9223	2.6021	2.1366	1.0971	2.1676	4.5117	4.5432	4.1834	3.0620	2.5008		1.7590	3.0873	2.5334	2.5118
H12	3.9223	2.6021	2.1366	1.0971	2.1676	4.5117	4.1834	4.5432	2.5008	3.0620	1.7590		2.5334	3.0873	2.5118
H13	5.0601	4.0948	2.8070	2.1812	1.0969	5.9928	5.0240	5.3292	2.6036	3.1497	3.0873	2.5334		1.7701	1.7683
H14	5.0601	4.0948	2.8070	2.1812	1.0969	5.9928	5.3292	5.0240	3.1497	2.6036	2.5334	3.0873	1.7701		1.7683
H15	5.7813	4.5537	3.4844	2.1752	1.0951	6.5733	6.0373	6.0373	3.7854	3.7854	2.5118	2.5118	1.7683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.488	O2	C1	H6	107.364
O2	C1	H7	111.892	O2	C1	H8	111.892
O2	C3	C4	108.897	O2	C3	H9	110.323
O2	C3	H10	110.323	C3	C4	C5	112.514
C3	C4	H11	108.427	C3	C4	H12	108.427
C4	C3	H9	110.270	C4	C3	H10	110.270
C4	C5	H13	111.445	C4	C5	H14	111.445
C4	C5	H15	111.066	C5	C4	H11	110.344
C5	C4	H12	110.344	H6	C1	H7	108.789
H6	C1	H8	108.789	H7	C1	H8	108.036
H9	C3	H10	106.748	H11	C4	H12	106.577
H13	C5	H14	107.585	H13	C5	H15	107.550
H14	C5	H15	107.550

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.251
2	O	-0.461
3	C	-0.043
4	C	-0.325
5	C	-0.520
6	H	0.179
7	H	0.147
8	H	0.147
9	H	0.135
10	H	0.135
11	H	0.174
12	H	0.174
13	H	0.167
14	H	0.167
15	H	0.174

	x	y	z	Total
	0.238	1.068	0.000	1.094
CHELPG
AIM
ESP

	x	y	z
x	8.440	-0.388	0.000
y	-0.388	6.556	0.000
z	0.000	0.000	6.396

<r²>	180.529
(<r²>)^1/2	13.436

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

using model chemistry: B3PW91/6-31G*

States and conformations

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