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	hartrees
Energy at 0K	-43.360826
Energy at 298.15K
HF Energy	-233.533252
Nuclear repulsion energy	187.429870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3023	36.75
2	A'	3064	3011	42.08
3	A'	2994	2943	35.60
4	A'	2981	2930	38.33
5	A'	2914	2864	109.16
6	A'	2888	2838	52.15
7	A'	1499	1473	2.69
8	A'	1484	1458	5.80
9	A'	1475	1450	5.52
10	A'	1469	1444	3.77
11	A'	1449	1424	0.45
12	A'	1397	1373	19.44
13	A'	1388	1365	2.52
14	A'	1306	1283	3.64
15	A'	1199	1178	20.74
16	A'	1121	1102	113.97
17	A'	1099	1080	68.31
18	A'	1030	1012	2.83
19	A'	946	930	26.19
20	A'	893	877	6.72
21	A'	429	422	0.47
22	A'	404	397	3.40
23	A'	191	187	1.46
24	A"	3057	3005	77.27
25	A"	3032	2980	2.46
26	A"	2960	2909	74.15
27	A"	2919	2868	78.83
28	A"	1480	1455	7.97
29	A"	1459	1434	6.76
30	A"	1290	1268	0.21
31	A"	1245	1224	1.66
32	A"	1170	1150	5.73
33	A"	1143	1124	0.24
34	A"	887	872	1.81
35	A"	754	741	1.23
36	A"	242	238	1.06
37	A"	231	227	3.13
38	A"	104	103	2.99
39	A"	96	95	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.346	0.631	0.000
O2	-1.278	-0.305	0.000
C3	0.000	0.328	0.000
C4	1.089	-0.740	0.000
C5	2.498	-0.128	0.000
H6	-3.279	0.056	0.000
H7	-2.319	1.278	0.897
H8	-2.319	1.278	-0.897
H9	0.100	0.979	0.893
H10	0.100	0.979	-0.893
H11	0.952	-1.382	-0.884
H12	0.952	-1.382	0.884
H13	2.661	0.500	0.888
H14	2.661	0.500	-0.888
H15	3.268	-0.911	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4199	2.3652	3.6987	4.9025	1.0966	1.1065	1.1065	2.6266	2.6266	3.9635	3.9635	5.0862	5.0862	5.8215
O2	1.4199		1.4262	2.4071	3.7798	2.0336	2.0960	2.0960	2.0843	2.0843	2.6295	2.6295	4.1171	4.1171	4.5860
C3	2.3652	1.4262		1.5258	2.5390	3.2906	2.6615	2.6615	1.1093	1.1093	2.1472	2.1472	2.8102	2.8102	3.4948
C4	3.6987	2.4071	1.5258		1.5357	4.4407	4.0611	4.0611	2.1754	2.1754	1.1003	1.1003	2.1902	2.1902	2.1851
C5	4.9025	3.7798	2.5390	1.5357		5.7800	5.0969	5.0969	2.7878	2.7878	2.1772	2.1772	1.1001	1.1001	1.0984
H6	1.0966	2.0336	3.2906	4.4407	5.7800		1.7948	1.7948	3.6150	3.6150	4.5557	4.5557	6.0224	6.0224	6.6182
H7	1.1065	2.0960	2.6615	4.0611	5.0969	1.7948		1.7950	2.4369	3.0237	4.5764	4.2156	5.0396	5.3465	6.0667
H8	1.1065	2.0960	2.6615	4.0611	5.0969	1.7948	1.7950		3.0237	2.4369	4.2156	4.5764	5.3465	5.0396	6.0667
H9	2.6266	2.0843	1.1093	2.1754	2.7878	3.6150	2.4369	3.0237		1.7850	3.0748	2.5100	2.6051	3.1555	3.7954
H10	2.6266	2.0843	1.1093	2.1754	2.7878	3.6150	3.0237	2.4369	1.7850		2.5100	3.0748	3.1555	2.6051	3.7954
H11	3.9635	2.6295	2.1472	1.1003	2.1772	4.5557	4.5764	4.2156	3.0748	2.5100		1.7670	3.0982	2.5417	2.5225
H12	3.9635	2.6295	2.1472	1.1003	2.1772	4.5557	4.2156	4.5764	2.5100	3.0748	1.7670		2.5417	3.0982	2.5225
H13	5.0862	4.1171	2.8102	2.1902	1.1001	6.0224	5.0396	5.3465	2.6051	3.1555	3.0982	2.5417		1.7763	1.7748
H14	5.0862	4.1171	2.8102	2.1902	1.1001	6.0224	5.3465	5.0396	3.1555	2.6051	2.5417	3.0982	1.7763		1.7748
H15	5.8215	4.5860	3.4948	2.1851	1.0984	6.6182	6.0667	6.0667	3.7954	3.7954	2.5225	2.5225	1.7748	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.410	O2	C1	H6	107.126
O2	C1	H7	111.520	O2	C1	H8	111.520
O2	C3	C4	109.207	O2	C3	H9	109.951
O2	C3	H10	109.951	C3	C4	C5	112.056
C3	C4	H11	108.615	C3	C4	H12	108.615
C4	C3	H9	110.285	C4	C3	H10	110.285
C4	C5	H13	111.321	C4	C5	H14	111.321
C4	C5	H15	111.019	C5	C4	H11	110.279
C5	C4	H12	110.279	H6	C1	H7	109.108
H6	C1	H8	109.108	H7	C1	H8	108.408
H9	C3	H10	107.142	H11	C4	H12	106.833
H13	C5	H14	107.671	H13	C5	H15	107.665
H14	C5	H15	107.665

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

using model chemistry: B97D3/6-31+G**

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	-0.170
2	O	-0.298
3	C	-0.280
4	C	-0.106
5	C	-0.576
6	H	0.151
7	H	0.129
8	H	0.129
9	H	0.122
10	H	0.122
11	H	0.159
12	H	0.159
13	H	0.151
14	H	0.151
15	H	0.157

	x	y	z	Total
	0.297	1.157	0.000	1.194
CHELPG
AIM
ESP

	x	y	z
x	9.839	-0.375	0.000
y	-0.375	7.797	0.000
z	0.000	0.000	7.303

<r²>	183.321
(<r²>)^1/2	13.540

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

using model chemistry: B97D3/6-31+G**

States and conformations

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