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	hartrees
Energy at 0K	-44.599911
Energy at 298.15K
HF Energy	-233.591267
Nuclear repulsion energy	186.285544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3038	29.06
2	A'	3122	3003	40.04
3	A'	3056	2940	25.96
4	A'	3039	2923	31.81
5	A'	2997	2884	71.09
6	A'	2971	2858	38.39
7	A'	1570	1510	2.59
8	A'	1553	1494	5.21
9	A'	1545	1486	2.43
10	A'	1540	1482	10.34
11	A'	1501	1444	0.42
12	A'	1464	1408	9.26
13	A'	1437	1382	13.18
14	A'	1371	1319	3.23
15	A'	1218	1171	14.50
16	A'	1153	1110	9.07
17	A'	1096	1054	130.59
18	A'	1065	1024	0.86
19	A'	939	903	2.30
20	A'	907	873	21.23
21	A'	429	412	1.03
22	A'	406	391	3.45
23	A'	190	183	2.38
24	A"	3117	2998	80.42
25	A"	3089	2972	0.67
26	A"	3051	2935	73.69
27	A"	3005	2891	60.26
28	A"	1547	1488	8.30
29	A"	1526	1468	7.72
30	A"	1339	1288	0.00
31	A"	1286	1237	0.91
32	A"	1207	1161	4.09
33	A"	1162	1118	0.40
34	A"	931	896	2.07
35	A"	795	765	2.61
36	A"	239	230	0.03
37	A"	222	214	4.77
38	A"	113	109	4.09
39	A"	99	95	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.422	0.471	0.000
O2	-1.252	-0.380	0.000
C3	0.000	0.355	0.000
C4	1.138	-0.659	0.000
C5	2.521	0.011	0.000
H6	-3.287	-0.195	0.000
H7	-2.456	1.111	0.894
H8	-2.456	1.111	-0.894
H9	0.055	1.005	0.890
H10	0.055	1.005	-0.890
H11	1.027	-1.305	-0.880
H12	1.027	-1.305	0.880
H13	2.658	0.643	0.886
H14	2.658	0.643	-0.886
H15	3.319	-0.739	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4460	2.4249	3.7351	4.9642	1.0911	1.1004	1.1004	2.6860	2.6860	3.9778	3.9778	5.1601	5.1601	5.8673
O2	1.4460		1.4519	2.4066	3.7932	2.0425	2.1146	2.1146	2.1020	2.1020	2.6127	2.6127	4.1382	4.1382	4.5856
C3	2.4249	1.4519		1.5245	2.5440	3.3323	2.7211	2.7211	1.1034	1.1034	2.1412	2.1412	2.8169	2.8169	3.4948
C4	3.7351	2.4066	1.5245		1.5367	4.4488	4.1053	4.1053	2.1760	2.1760	1.0971	1.0971	2.1895	2.1895	2.1827
C5	4.9642	3.7932	2.5440	1.5367		5.8109	5.1750	5.1750	2.8034	2.8034	2.1765	2.1765	1.0973	1.0973	1.0953
H6	1.0911	2.0425	3.3323	4.4488	5.8109		1.7877	1.7877	3.6606	3.6606	4.5401	4.5401	6.0688	6.0688	6.6280
H7	1.1004	2.1146	2.7211	4.1053	5.1750	1.7877		1.7877	2.5137	3.0823	4.5955	4.2393	5.1360	5.4357	6.1301
H8	1.1004	2.1146	2.7211	4.1053	5.1750	1.7877	1.7877		3.0823	2.5137	4.2393	4.5955	5.4357	5.1360	6.1301
H9	2.6860	2.1020	1.1034	2.1760	2.8034	3.6606	2.5137	3.0823		1.7799	3.0681	2.5061	2.6282	3.1721	3.8062
H10	2.6860	2.1020	1.1034	2.1760	2.8034	3.6606	3.0823	2.5137	1.7799		2.5061	3.0681	3.1721	2.6282	3.8062
H11	3.9778	2.6127	2.1412	1.0971	2.1765	4.5401	4.5955	4.2393	3.0681	2.5061		1.7602	3.0946	2.5410	2.5198
H12	3.9778	2.6127	2.1412	1.0971	2.1765	4.5401	4.2393	4.5955	2.5061	3.0681	1.7602		2.5410	3.0946	2.5198
H13	5.1601	4.1382	2.8169	2.1895	1.0973	6.0688	5.1360	5.4357	2.6282	3.1721	3.0946	2.5410		1.7724	1.7699
H14	5.1601	4.1382	2.8169	2.1895	1.0973	6.0688	5.4357	5.1360	3.1721	2.6282	2.5410	3.0946	1.7724		1.7699
H15	5.8673	4.5856	3.4948	2.1827	1.0953	6.6280	6.1301	6.1301	3.8062	3.8062	2.5198	2.5198	1.7699	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.604	O2	C1	H6	106.392
O2	C1	H7	111.560	O2	C1	H8	111.560
O2	C3	C4	107.890	O2	C3	H9	109.946
O2	C3	H10	109.946	C3	C4	C5	112.419
C3	C4	H11	108.423	C3	C4	H12	108.423
C4	C3	H9	110.776	C4	C3	H10	110.776
C4	C5	H13	111.360	C4	C5	H14	111.360
C4	C5	H15	110.936	C5	C4	H11	110.347
C5	C4	H12	110.347	H6	C1	H7	109.320
H6	C1	H8	109.320	H7	C1	H8	108.638
H9	C3	H10	107.515	H11	C4	H12	106.685
H13	C5	H14	107.726	H13	C5	H15	107.640
H14	C5	H15	107.640

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

using model chemistry: B3LYP/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	-0.154
2	O	-0.525
3	C	0.006
4	C	-0.242
5	C	-0.417
6	H	0.157
7	H	0.126
8	H	0.126
9	H	0.115
10	H	0.115
11	H	0.144
12	H	0.144
13	H	0.133
14	H	0.133
15	H	0.139

	x	y	z	Total
	0.146	1.466	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	8.584	-0.251	0.000
y	-0.251	6.427	0.000
z	0.000	0.000	6.261

<r²>	185.399
(<r²>)^1/2	13.616

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

using model chemistry: B3LYP/6-31G

States and conformations

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