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	hartrees
Energy at 0K	-43.349699
Energy at 298.15K
HF Energy	-233.523105
Nuclear repulsion energy	187.532703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3038	37.61
2	A'	3063	3037	36.04
3	A'	2985	2960	31.98
4	A'	2976	2951	35.23
5	A'	2895	2870	101.22
6	A'	2867	2843	47.34
7	A'	1478	1465	0.78
8	A'	1457	1444	5.58
9	A'	1448	1436	6.80
10	A'	1440	1428	2.28
11	A'	1430	1418	0.64
12	A'	1383	1372	25.71
13	A'	1373	1361	0.56
14	A'	1293	1282	7.59
15	A'	1192	1182	26.82
16	A'	1130	1120	159.82
17	A'	1100	1091	23.26
18	A'	1040	1032	2.56
19	A'	959	951	23.37
20	A'	893	886	6.34
21	A'	431	427	0.47
22	A'	404	400	2.70
23	A'	189	188	1.10
24	A"	3054	3028	67.31
25	A"	3025	2999	7.70
26	A"	2938	2913	77.75
27	A"	2896	2872	87.23
28	A"	1448	1436	5.30
29	A"	1424	1412	4.51
30	A"	1278	1267	0.25
31	A"	1230	1220	1.84
32	A"	1162	1152	5.43
33	A"	1131	1121	0.37
34	A"	882	874	2.03
35	A"	758	752	1.69
36	A"	247	245	0.57
37	A"	235	233	2.40
38	A"	108	107	1.73
39	A"	95	94	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.649	0.000
O2	-1.276	-0.293	0.000
C3	0.000	0.331	0.000
C4	1.078	-0.747	0.000
C5	2.492	-0.157	0.000
H6	-3.278	0.083	0.000
H7	-2.304	1.306	0.900
H8	-2.304	1.306	-0.900
H9	0.111	0.990	0.895
H10	0.111	0.990	-0.895
H11	0.928	-1.392	-0.887
H12	0.928	-1.392	0.887
H13	2.666	0.474	0.892
H14	2.666	0.474	-0.892
H15	3.257	-0.954	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4136	2.3524	3.6834	4.8894	1.1036	1.1145	1.1145	2.6227	2.6227	3.9460	3.9460	5.0787	5.0787	5.8131
O2	1.4136		1.4206	2.3976	3.7704	2.0371	2.1028	2.1028	2.0906	2.0906	2.6180	2.6180	4.1139	4.1139	4.5813
C3	2.3524	1.4206		1.5246	2.5391	3.2878	2.6588	2.6588	1.1170	1.1170	2.1488	2.1488	2.8148	2.8148	3.5013
C4	3.6834	2.3976	1.5246		1.5318	4.4347	4.0574	4.0574	2.1804	2.1804	1.1070	1.1070	2.1927	2.1927	2.1889
C5	4.8894	3.7704	2.5391	1.5318		5.7751	5.0943	5.0943	2.7905	2.7905	2.1809	2.1809	1.1067	1.1067	1.1045
H6	1.1036	2.0371	3.2878	4.4347	5.7751		1.8037	1.8037	3.6208	3.6208	4.5450	4.5450	6.0235	6.0235	6.6172
H7	1.1145	2.1028	2.6588	4.0574	5.0943	1.8037		1.7997	2.4355	3.0255	4.5737	4.2101	5.0393	5.3485	6.0699
H8	1.1145	2.1028	2.6588	4.0574	5.0943	1.8037	1.7997		3.0255	2.4355	4.2101	4.5737	5.3485	5.0393	6.0699
H9	2.6227	2.0906	1.1170	2.1804	2.7905	3.6208	2.4355	3.0255		1.7901	3.0852	2.5184	2.6068	3.1607	3.8052
H10	2.6227	2.0906	1.1170	2.1804	2.7905	3.6208	3.0255	2.4355	1.7901		2.5184	3.0852	3.1607	2.6068	3.8052
H11	3.9460	2.6180	2.1488	1.1070	2.1809	4.5450	4.5737	4.2101	3.0852	2.5184		1.7743	3.1092	2.5497	2.5305
H12	3.9460	2.6180	2.1488	1.1070	2.1809	4.5450	4.2101	4.5737	2.5184	3.0852	1.7743		2.5497	3.1092	2.5305
H13	5.0787	4.1139	2.8148	2.1927	1.1067	6.0235	5.0393	5.3485	2.6068	3.1607	3.1092	2.5497		1.7846	1.7842
H14	5.0787	4.1139	2.8148	2.1927	1.1067	6.0235	5.3485	5.0393	3.1607	2.6068	2.5497	3.1092	1.7846		1.7842
H15	5.8131	4.5813	3.5013	2.1889	1.1045	6.6172	6.0699	6.0699	3.8052	3.8052	2.5305	2.5305	1.7842	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.191	O2	C1	H6	107.412
O2	C1	H7	112.015	O2	C1	H8	112.015
O2	C3	C4	108.939	O2	C3	H9	110.373
O2	C3	H10	110.373	C3	C4	C5	112.352
C3	C4	H11	108.439	C3	C4	H12	108.439
C4	C3	H9	110.314	C4	C3	H10	110.314
C4	C5	H13	111.390	C4	C5	H14	111.390
C4	C5	H15	111.224	C5	C4	H11	110.441
C5	C4	H12	110.441	H6	C1	H7	108.818
H6	C1	H8	108.818	H7	C1	H8	107.687
H9	C3	H10	106.516	H11	C4	H12	106.525
H13	C5	H14	107.469	H13	C5	H15	107.584
H14	C5	H15	107.584

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

using model chemistry: B97D3/cc-pVDZ

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	0.132
2	O	-0.315
3	C	0.149
4	C	-0.041
5	C	-0.027
6	H	0.023
7	H	0.002
8	H	0.002
9	H	-0.006
10	H	-0.006
11	H	0.016
12	H	0.016
13	H	0.019
14	H	0.019
15	H	0.018

	x	y	z	Total
	0.209	0.911	0.000	0.934
CHELPG
AIM
ESP

	x	y	z
x	9.458	-0.504	0.000
y	-0.504	7.174	0.000
z	0.000	0.000	6.849

<r²>	182.509
(<r²>)^1/2	13.510

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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