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	hartrees
Energy at 0K	-233.555638
Energy at 298.15K
HF Energy	-233.619140
Nuclear repulsion energy	189.317447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3003	27.32
2	A'	3141	2999	29.73
3	A'	3069	2930	26.08
4	A'	3058	2919	22.84
5	A'	2991	2856	70.79
6	A'	2961	2827	39.84
7	A'	1534	1465	2.46
8	A'	1511	1442	9.41
9	A'	1506	1437	3.85
10	A'	1492	1425	1.34
11	A'	1485	1418	0.30
12	A'	1431	1366	21.68
13	A'	1413	1349	1.36
14	A'	1333	1273	3.72
15	A'	1247	1190	68.60
16	A'	1203	1148	122.40
17	A'	1137	1086	4.34
18	A'	1076	1027	3.52
19	A'	1014	968	20.85
20	A'	915	873	5.87
21	A'	442	422	0.62
22	A'	407	389	2.49
23	A'	191	183	1.26
24	A"	3138	2996	49.91
25	A"	3110	2969	4.05
26	A"	3041	2903	57.29
27	A"	2992	2857	61.87
28	A"	1503	1435	6.43
29	A"	1490	1422	6.16
30	A"	1315	1256	0.23
31	A"	1272	1214	2.41
32	A"	1207	1152	4.74
33	A"	1178	1125	0.06
34	A"	899	858	1.61
35	A"	762	727	2.00
36	A"	243	232	1.09
37	A"	237	226	1.94
38	A"	113	108	2.30
39	A"	104	100	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.669	0.000
O2	-1.268	-0.269	0.000
C3	0.000	0.330	0.000
C4	1.059	-0.756	0.000
C5	2.472	-0.187	0.000
H6	-3.248	0.121	0.000
H7	-2.271	1.316	0.890
H8	-2.271	1.316	-0.890
H9	0.119	0.978	0.885
H10	0.119	0.978	-0.885
H11	0.904	-1.391	-0.878
H12	0.904	-1.391	0.878
H13	2.652	0.434	0.883
H14	2.652	0.434	-0.883
H15	3.218	-0.985	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3969	2.3282	3.6516	4.8515	1.0919	1.1008	1.1008	2.5973	2.5973	3.9114	3.9114	5.0385	5.0385	5.7635
O2	1.3969		1.4018	2.3771	3.7408	2.0182	2.0759	2.0759	2.0642	2.0642	2.5973	2.5973	4.0786	4.0786	4.5424
C3	2.3282	1.4018		1.5163	2.5255	3.2546	2.6310	2.6310	1.1039	1.1039	2.1326	2.1326	2.7967	2.7967	3.4759
C4	3.6516	2.3771	1.5163		1.5234	4.3953	4.0215	4.0215	2.1620	2.1620	1.0946	1.0946	2.1753	2.1753	2.1710
C5	4.8515	3.7408	2.5255	1.5234		5.7283	5.0544	5.0544	2.7711	2.7711	2.1635	2.1635	1.0942	1.0942	1.0923
H6	1.0919	2.0182	3.2546	4.3953	5.7283		1.7816	1.7816	3.5851	3.5851	4.5049	4.5049	5.9735	5.9735	6.5597
H7	1.1008	2.0759	2.6310	4.0215	5.0544	1.7816		1.7799	2.4134	2.9960	4.5312	4.1723	5.0009	5.3059	6.0177
H8	1.1008	2.0759	2.6310	4.0215	5.0544	1.7816	1.7799		2.9960	2.4134	4.1723	4.5312	5.3059	5.0009	6.0177
H9	2.5973	2.0642	1.1039	2.1620	2.7711	3.5851	2.4134	2.9960		1.7704	3.0558	2.4962	2.5907	3.1365	3.7739
H10	2.5973	2.0642	1.1039	2.1620	2.7711	3.5851	2.9960	2.4134	1.7704		2.4962	3.0558	3.1365	2.5907	3.7739
H11	3.9114	2.5973	2.1326	1.0946	2.1635	4.5049	4.5312	4.1723	3.0558	2.4962		1.7552	3.0800	2.5273	2.5079
H12	3.9114	2.5973	2.1326	1.0946	2.1635	4.5049	4.1723	4.5312	2.4962	3.0558	1.7552		2.5273	3.0800	2.5079
H13	5.0385	4.0786	2.7967	2.1753	1.0942	5.9735	5.0009	5.3059	2.5907	3.1365	3.0800	2.5273		1.7657	1.7646
H14	5.0385	4.0786	2.7967	2.1753	1.0942	5.9735	5.3059	5.0009	3.1365	2.5907	2.5273	3.0800	1.7657		1.7646
H15	5.7635	4.5424	3.4759	2.1710	1.0923	6.5597	6.0177	6.0177	3.7739	3.7739	2.5079	2.5079	1.7646	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.582	O2	C1	H6	107.743
O2	C1	H7	111.884	O2	C1	H8	111.884
O2	C3	C4	109.034	O2	C3	H9	110.371
O2	C3	H10	110.371	C3	C4	C5	112.365
C3	C4	H11	108.453	C3	C4	H12	108.453
C4	C3	H9	110.213	C4	C3	H10	110.213
C4	C5	H13	111.355	C4	C5	H14	111.355
C4	C5	H15	111.119	C5	C4	H11	110.387
C5	C4	H12	110.387	H6	C1	H7	108.681
H6	C1	H8	108.681	H7	C1	H8	107.882
H9	C3	H10	106.624	H11	C4	H12	106.598
H13	C5	H14	107.584	H13	C5	H15	107.619
H14	C5	H15	107.619

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.279
2	O	-0.266
3	C	-0.062
4	C	-0.250
5	C	-0.456
6	H	0.150
7	H	0.123
8	H	0.123
9	H	0.106
10	H	0.106
11	H	0.137
12	H	0.137
13	H	0.142
14	H	0.142
15	H	0.146

	x	y	z	Total
	0.245	0.960	0.000	0.990
CHELPG
AIM
ESP

	x	y	z
x	8.819	-0.437	0.000
y	-0.437	6.776	0.000
z	0.000	0.000	6.565

<r²>	179.445
(<r²>)^1/2	13.396

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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