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	hartrees
Energy at 0K	-232.981435
Energy at 298.15K
HF Energy	-233.425191
Nuclear repulsion energy	187.731456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3017	27.41
2	A'	3045	3011	29.57
3	A'	2975	2941	32.46
4	A'	2966	2933	19.91
5	A'	2894	2862	84.14
6	A'	2862	2830	47.78
7	A'	1479	1462	3.97
8	A'	1460	1444	7.58
9	A'	1451	1435	5.33
10	A'	1443	1427	3.97
11	A'	1427	1411	0.01
12	A'	1378	1363	17.54
13	A'	1366	1351	1.42
14	A'	1292	1278	1.48
15	A'	1185	1172	17.69
16	A'	1117	1105	114.66
17	A'	1094	1082	49.60
18	A'	1035	1024	2.42
19	A'	949	938	23.60
20	A'	888	878	8.37
21	A'	427	422	0.54
22	A'	398	394	3.06
23	A'	189	186	1.37
24	A"	3036	3002	54.32
25	A"	3008	2975	3.38
26	A"	2936	2903	63.49
27	A"	2887	2854	68.98
28	A"	1454	1438	8.57
29	A"	1429	1413	7.49
30	A"	1274	1260	0.12
31	A"	1227	1213	1.61
32	A"	1156	1143	3.89
33	A"	1128	1115	0.12
34	A"	879	869	1.77
35	A"	749	740	1.90
36	A"	240	237	1.01
37	A"	235	233	2.33
38	A"	111	109	3.07
39	A"	103	102	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	0.646	0.000
O2	-1.278	-0.301	0.000
C3	0.000	0.325	0.000
C4	1.083	-0.743	0.000
C5	2.490	-0.143	0.000
H6	-3.276	0.084	0.000
H7	-2.303	1.295	0.898
H8	-2.303	1.295	-0.898
H9	0.106	0.978	0.893
H10	0.106	0.978	-0.893
H11	0.941	-1.385	-0.884
H12	0.941	-1.385	0.884
H13	2.661	0.485	0.888
H14	2.661	0.485	-0.888
H15	3.256	-0.931	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4174	2.3548	3.6868	4.8868	1.0980	1.1083	1.1083	2.6181	2.6181	3.9529	3.9529	5.0744	5.0744	5.8073
O2	1.4174		1.4236	2.4018	3.7716	2.0348	2.0983	2.0983	2.0859	2.0859	2.6234	2.6234	4.1138	4.1138	4.5782
C3	2.3548	1.4236		1.5206	2.5335	3.2852	2.6549	2.6549	1.1117	1.1117	2.1429	2.1429	2.8096	2.8096	3.4902
C4	3.6868	2.4018	1.5206		1.5299	4.4365	4.0518	4.0518	2.1714	2.1714	1.1017	1.1017	2.1880	2.1880	2.1819
C5	4.8868	3.7716	2.5335	1.5299		5.7707	5.0834	5.0834	2.7821	2.7821	2.1731	2.1731	1.1012	1.1012	1.0993
H6	1.0980	2.0348	3.2852	4.4365	5.7707		1.7944	1.7944	3.6104	3.6104	4.5528	4.5528	6.0164	6.0164	6.6110
H7	1.1083	2.0983	2.6549	4.0518	5.0834	1.7944		1.7956	2.4289	3.0179	4.5694	4.2077	5.0289	5.3368	6.0549
H8	1.1083	2.0983	2.6549	4.0518	5.0834	1.7944	1.7956		3.0179	2.4289	4.2077	4.5694	5.3368	5.0289	6.0549
H9	2.6181	2.0859	1.1117	2.1714	2.7821	3.6104	2.4289	3.0179		1.7866	3.0729	2.5069	2.6023	3.1538	3.7909
H10	2.6181	2.0859	1.1117	2.1714	2.7821	3.6104	3.0179	2.4289	1.7866		2.5069	3.0729	3.1538	2.6023	3.7909
H11	3.9529	2.6234	2.1429	1.1017	2.1731	4.5528	4.5694	4.2077	3.0729	2.5069		1.7678	3.0975	2.5403	2.5193
H12	3.9529	2.6234	2.1429	1.1017	2.1731	4.5528	4.2077	4.5694	2.5069	3.0729	1.7678		2.5403	3.0975	2.5193
H13	5.0744	4.1138	2.8096	2.1880	1.1012	6.0164	5.0289	5.3368	2.6023	3.1538	3.0975	2.5403		1.7769	1.7745
H14	5.0744	4.1138	2.8096	2.1880	1.1012	6.0164	5.3368	5.0289	3.1538	2.6023	2.5403	3.0975	1.7769		1.7745
H15	5.8073	4.5782	3.4902	2.1819	1.0993	6.6110	6.0549	6.0549	3.7909	3.7909	2.5193	2.5193	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.963	O2	C1	H6	107.305
O2	C1	H7	111.781	O2	C1	H8	111.781
O2	C3	C4	109.278	O2	C3	H9	110.112
O2	C3	H10	110.112	C3	C4	C5	112.300
C3	C4	H11	108.553	C3	C4	H12	108.553
C4	C3	H9	110.188	C4	C3	H10	110.188
C4	C5	H13	111.481	C4	C5	H14	111.481
C4	C5	H15	111.114	C5	C4	H11	110.274
C5	C4	H12	110.274	H6	C1	H7	108.844
H6	C1	H8	108.844	H7	C1	H8	108.213
H9	C3	H10	106.942	H11	C4	H12	106.703
H13	C5	H14	107.570	H13	C5	H15	107.494
H14	C5	H15	107.494

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

using model chemistry: PBEPBE/TZVP

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	-0.224
2	O	-0.215
3	C	-0.130
4	C	-0.167
5	C	-0.378
6	H	0.139
7	H	0.102
8	H	0.102
9	H	0.086
10	H	0.086
11	H	0.119
12	H	0.119
13	H	0.115
14	H	0.115
15	H	0.134

	x	y	z	Total
	0.246	1.077	0.000	1.105
CHELPG
AIM
ESP

	x	y	z
x	10.033	-0.425	0.000
y	-0.425	7.851	0.000
z	0.000	0.000	7.593

<r²>	182.663
(<r²>)^1/2	13.515

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

using model chemistry: PBEPBE/TZVP

States and conformations

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