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	hartrees
Energy at 0K	-44.580908
Energy at 298.15K
HF Energy	-233.598342
Nuclear repulsion energy	188.042869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3013	34.57
2	A'	3044	3004	39.24
3	A'	2976	2938	37.00
4	A'	2969	2930	27.68
5	A'	2902	2864	97.17
6	A'	2873	2836	48.87
7	A'	1493	1474	4.19
8	A'	1479	1459	4.38
9	A'	1471	1452	4.38
10	A'	1463	1444	3.28
11	A'	1447	1428	0.39
12	A'	1393	1375	12.98
13	A'	1381	1363	3.37
14	A'	1305	1288	2.96
15	A'	1200	1184	16.96
16	A'	1116	1102	95.91
17	A'	1096	1082	91.73
18	A'	1026	1013	2.89
19	A'	945	932	24.23
20	A'	891	879	5.88
21	A'	430	424	0.47
22	A'	404	398	3.22
23	A'	191	188	1.27
24	A"	3036	2997	69.74
25	A"	3008	2969	4.04
26	A"	2941	2903	67.82
27	A"	2897	2859	67.67
28	A"	1475	1456	6.68
29	A"	1456	1437	6.42
30	A"	1289	1272	0.27
31	A"	1243	1227	1.50
32	A"	1169	1154	5.19
33	A"	1144	1129	0.20
34	A"	885	873	1.31
35	A"	749	740	1.33
36	A"	238	235	0.77
37	A"	227	224	2.48
38	A"	104	103	2.56
39	A"	95	94	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	0.637	0.000
O2	-1.277	-0.300	0.000
C3	0.000	0.323	0.000
C4	1.085	-0.744	0.000
C5	2.489	-0.132	0.000
H6	-3.272	0.073	0.000
H7	-2.304	1.282	0.894
H8	-2.304	1.282	-0.894
H9	0.101	0.973	0.889
H10	0.101	0.973	-0.889
H11	0.949	-1.384	-0.880
H12	0.949	-1.384	0.880
H13	2.650	0.495	0.885
H14	2.650	0.495	-0.885
H15	3.258	-0.911	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4143	2.3565	3.6888	4.8852	1.0930	1.1028	1.1028	2.6152	2.6152	3.9557	3.9557	5.0658	5.0658	5.8035
O2	1.4143		1.4206	2.4031	3.7693	2.0296	2.0879	2.0879	2.0758	2.0758	2.6273	2.6273	4.1033	4.1033	4.5754
C3	2.3565	1.4206		1.5215	2.5301	3.2811	2.6509	2.6509	1.1058	1.1058	2.1418	2.1418	2.7995	2.7995	3.4835
C4	3.6888	2.4031	1.5215		1.5312	4.4327	4.0483	4.0483	2.1690	2.1690	1.0965	1.0965	2.1832	2.1832	2.1791
C5	4.8852	3.7693	2.5301	1.5312		5.7641	5.0763	5.0763	2.7770	2.7770	2.1705	2.1705	1.0962	1.0962	1.0944
H6	1.0930	2.0296	3.2811	4.4327	5.7641		1.7883	1.7883	3.6020	3.6020	4.5510	4.5510	6.0026	6.0026	6.6031
H7	1.1028	2.0879	2.6509	4.0483	5.0763	1.7883		1.7877	2.4248	3.0096	4.5647	4.2059	5.0165	5.3225	6.0448
H8	1.1028	2.0879	2.6509	4.0483	5.0763	1.7883	1.7877		3.0096	2.4248	4.2059	4.5647	5.3225	5.0165	6.0448
H9	2.6152	2.0758	1.1058	2.1690	2.7770	3.6020	2.4248	3.0096		1.7776	3.0660	2.5043	2.5938	3.1422	3.7818
H10	2.6152	2.0758	1.1058	2.1690	2.7770	3.6020	3.0096	2.4248	1.7776		2.5043	3.0660	3.1422	2.5938	3.7818
H11	3.9557	2.6273	2.1418	1.0965	2.1705	4.5510	4.5647	4.2059	3.0660	2.5043		1.7601	3.0881	2.5341	2.5154
H12	3.9557	2.6273	2.1418	1.0965	2.1705	4.5510	4.2059	4.5647	2.5043	3.0660	1.7601		2.5341	3.0881	2.5154
H13	5.0658	4.1033	2.7995	2.1832	1.0962	6.0026	5.0165	5.3225	2.5938	3.1422	3.0881	2.5341		1.7695	1.7682
H14	5.0658	4.1033	2.7995	2.1832	1.0962	6.0026	5.3225	5.0165	3.1422	2.5938	2.5341	3.0881	1.7695		1.7682
H15	5.8035	4.5754	3.4835	2.1791	1.0944	6.6031	6.0448	6.0448	3.7818	3.7818	2.5154	2.5154	1.7682	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.453	O2	C1	H6	107.398
O2	C1	H7	111.492	O2	C1	H8	111.492
O2	C3	C4	109.480	O2	C3	H9	109.881
O2	C3	H10	109.881	C3	C4	C5	111.951
C3	C4	H11	108.701	C3	C4	H12	108.701
C4	C3	H9	110.290	C4	C3	H10	110.290
C4	C5	H13	111.318	C4	C5	H14	111.318
C4	C5	H15	111.092	C5	C4	H11	110.289
C5	C4	H12	110.289	H6	C1	H7	109.056
H6	C1	H8	109.056	H7	C1	H8	108.298
H9	C3	H10	106.990	H11	C4	H12	106.751
H13	C5	H14	107.636	H13	C5	H15	107.646
H14	C5	H15	107.646

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

using model chemistry: B97D3/6-311+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	-0.013
2	O	-0.584
3	C	-0.026
4	C	-0.031
5	C	-0.461
6	H	0.103
7	H	0.097
8	H	0.097
9	H	0.113
10	H	0.113
11	H	0.108
12	H	0.108
13	H	0.129
14	H	0.129
15	H	0.117

	x	y	z	Total
	0.296	1.009	0.000	1.051
CHELPG
AIM
ESP

	x	y	z
x	10.720	-0.482	0.000
y	-0.482	8.279	0.000
z	0.000	0.000	7.738

<r²>	182.315
(<r²>)^1/2	13.502

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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