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	hartrees
Energy at 0K	-229.297694
Energy at 298.15K
HF Energy	-233.750920
Nuclear repulsion energy	188.560970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3000	31.54
2	A'	3092	2989	35.18
3	A'	3032	2931	34.15
4	A'	3024	2923	21.53
5	A'	2965	2866	80.80
6	A'	2937	2839	42.52
7	A'	1529	1478	3.37
8	A'	1511	1460	5.84
9	A'	1504	1454	5.37
10	A'	1495	1445	2.77
11	A'	1479	1430	0.33
12	A'	1427	1379	17.09
13	A'	1416	1369	1.82
14	A'	1339	1295	2.88
15	A'	1229	1188	28.21
16	A'	1154	1116	139.56
17	A'	1126	1088	34.56
18	A'	1049	1014	3.07
19	A'	972	939	23.75
20	A'	909	879	5.70
21	A'	435	421	0.57
22	A'	408	394	2.94
23	A'	193	187	1.25
24	A"	3085	2982	65.52
25	A"	3058	2956	3.15
26	A"	3002	2902	64.66
27	A"	2958	2859	61.39
28	A"	1504	1454	6.70
29	A"	1487	1438	6.14
30	A"	1317	1273	0.31
31	A"	1270	1228	1.76
32	A"	1199	1159	5.82
33	A"	1171	1132	0.34
34	A"	905	875	1.58
35	A"	767	741	1.54
36	A"	240	232	0.36
37	A"	228	220	2.96
38	A"	111	107	2.22
39	A"	102	99	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	0.622	0.000
O2	-1.268	-0.296	0.000
C3	0.000	0.331	0.000
C4	1.083	-0.733	0.000
C5	2.489	-0.135	0.000
H6	-3.262	0.048	0.000
H7	-2.319	1.265	0.889
H8	-2.319	1.265	-0.889
H9	0.100	0.978	0.885
H10	0.100	0.978	-0.885
H11	0.943	-1.370	-0.876
H12	0.943	-1.370	0.876
H13	2.658	0.487	0.881
H14	2.658	0.487	-0.881
H15	3.247	-0.918	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4092	2.3558	3.6789	4.8854	1.0886	1.0977	1.0977	2.6177	2.6177	3.9365	3.9365	5.0743	5.0743	5.7932
O2	1.4092		1.4149	2.3913	3.7603	2.0235	2.0813	2.0813	2.0683	2.0683	2.6095	2.6095	4.0990	4.0990	4.5579
C3	2.3558	1.4149		1.5180	2.5319	3.2748	2.6537	2.6537	1.1004	1.1004	2.1331	2.1331	2.8042	2.8042	3.4791
C4	3.6789	2.3913	1.5180		1.5275	4.4146	4.0442	4.0442	2.1623	2.1623	1.0922	1.0922	2.1781	2.1781	2.1721
C5	4.8854	3.7603	2.5319	1.5275		5.7539	5.0860	5.0860	2.7799	2.7799	2.1636	2.1636	1.0920	1.0920	1.0902
H6	1.0886	2.0235	3.2748	4.4146	5.7539		1.7784	1.7784	3.5993	3.5993	4.5232	4.5232	6.0014	6.0014	6.5806
H7	1.0977	2.0813	2.6537	4.0442	5.0860	1.7784		1.7787	2.4362	3.0136	4.5497	4.1933	5.0373	5.3395	6.0449
H8	1.0977	2.0813	2.6537	4.0442	5.0860	1.7784	1.7787		3.0136	2.4362	4.1933	4.5497	5.3395	5.0373	6.0449
H9	2.6177	2.0683	1.1004	2.1623	2.7799	3.5993	2.4362	3.0136		1.7691	3.0534	2.4949	2.6044	3.1466	3.7793
H10	2.6177	2.0683	1.1004	2.1623	2.7799	3.5993	3.0136	2.4362	1.7691		2.4949	3.0534	3.1466	2.6044	3.7793
H11	3.9365	2.6095	2.1331	1.0922	2.1636	4.5232	4.5497	4.1933	3.0534	2.4949		1.7516	3.0783	2.5276	2.5060
H12	3.9365	2.6095	2.1331	1.0922	2.1636	4.5232	4.1933	4.5497	2.4949	3.0534	1.7516		2.5276	3.0783	2.5060
H13	5.0743	4.0990	2.8042	2.1781	1.0920	6.0014	5.0373	5.3395	2.6044	3.1466	3.0783	2.5276		1.7625	1.7604
H14	5.0743	4.0990	2.8042	2.1781	1.0920	6.0014	5.3395	5.0373	3.1466	2.6044	2.5276	3.0783	1.7625		1.7604
H15	5.7932	4.5579	3.4791	2.1721	1.0902	6.5806	6.0449	6.0449	3.7793	3.7793	2.5060	2.5060	1.7604	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.055	O2	C1	H6	107.519
O2	C1	H7	111.640	O2	C1	H8	111.640
O2	C3	C4	109.186	O2	C3	H9	110.000
O2	C3	H10	110.000	C3	C4	C5	112.477
C3	C4	H11	108.517	C3	C4	H12	108.517
C4	C3	H9	110.322	C4	C3	H10	110.322
C4	C5	H13	111.426	C4	C5	H14	111.426
C4	C5	H15	111.053	C5	C4	H11	110.255
C5	C4	H12	110.255	H6	C1	H7	108.871
H6	C1	H8	108.871	H7	C1	H8	108.236
H9	C3	H10	106.993	H11	C4	H12	106.622
H13	C5	H14	107.618	H13	C5	H15	107.561
H14	C5	H15	107.561

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.090
2	O	-0.289
3	C	0.066
4	C	-0.151
5	C	-0.311
6	H	0.104
7	H	0.057
8	H	0.057
9	H	0.044
10	H	0.044
11	H	0.092
12	H	0.092
13	H	0.090
14	H	0.090
15	H	0.103

	x	y	z	Total
	0.218	1.017	0.000	1.041
CHELPG
AIM
ESP

	x	y	z
x	9.926	-0.455	0.000
y	-0.455	7.653	0.000
z	0.000	0.000	7.288

<r²>	181.779
(<r²>)^1/2	13.483

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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