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	hartrees
Energy at 0K	-233.062023
Energy at 298.15K
HF Energy	-230.853647
Nuclear repulsion energy	185.159417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3008	30.08
2	A'	3092	2997	30.85
3	A'	3052	2958	14.39
4	A'	3021	2928	20.82
5	A'	2979	2887	49.28
6	A'	2964	2873	24.22
7	A'	1608	1558	0.76
8	A'	1590	1541	9.95
9	A'	1582	1533	3.36
10	A'	1571	1523	2.49
11	A'	1519	1472	2.87
12	A'	1478	1432	9.55
13	A'	1442	1397	24.30
14	A'	1374	1332	3.03
15	A'	1219	1181	16.94
16	A'	1145	1110	4.51
17	A'	1103	1069	89.18
18	A'	1023	991	0.41
19	A'	917	888	3.20
20	A'	901	873	15.29
21	A'	424	411	1.25
22	A'	405	393	3.31
23	A'	185	180	2.59
24	A"	3101	3005	51.02
25	A"	3073	2978	4.46
26	A"	3015	2923	63.70
27	A"	2991	2899	48.83
28	A"	1580	1532	7.08
29	A"	1565	1516	4.77
30	A"	1361	1319	0.07
31	A"	1303	1263	0.44
32	A"	1218	1181	3.46
33	A"	1171	1135	0.50
34	A"	948	919	1.90
35	A"	795	770	2.07
36	A"	245	238	0.45
37	A"	238	230	3.72
38	A"	122	118	3.93
39	A"	98	95	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.419	0.511	0.000
O2	-1.261	-0.389	0.000
C3	0.000	0.362	0.000
C4	1.131	-0.683	0.000
C5	2.532	-0.010	0.000
H6	-3.305	-0.135	0.000
H7	-2.435	1.156	0.895
H8	-2.435	1.156	-0.895
H9	0.073	1.009	0.894
H10	0.073	1.009	-0.894
H11	1.009	-1.319	-0.888
H12	1.009	-1.319	0.888
H13	2.656	0.622	0.892
H14	2.656	0.622	-0.892
H15	3.328	-0.767	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4665	2.4238	3.7460	4.9782	1.0961	1.1038	1.1038	2.6939	2.6939	3.9859	3.9859	5.1542	5.1542	5.8874
O2	1.4665		1.4679	2.4104	3.8116	2.0601	2.1371	2.1371	2.1288	2.1288	2.6086	2.6086	4.1425	4.1425	4.6044
C3	2.4238	1.4679		1.5406	2.5588	3.3425	2.7134	2.7134	1.1056	1.1056	2.1526	2.1526	2.8138	2.8138	3.5143
C4	3.7460	2.4104	1.5406		1.5538	4.4705	4.1117	4.1117	2.1870	2.1870	1.0989	1.0989	2.1964	2.1964	2.1980
C5	4.9782	3.8116	2.5588	1.5538		5.8383	5.1799	5.1799	2.8077	2.8077	2.1961	2.1961	1.1004	1.1004	1.0989
H6	1.0961	2.0601	3.3425	4.4705	5.8383		1.7955	1.7955	3.6766	3.6766	4.5609	4.5609	6.0749	6.0749	6.6633
H7	1.1038	2.1371	2.7134	4.1117	5.1799	1.7955		1.7907	2.5123	3.0844	4.6008	4.2413	5.1191	5.4223	6.1412
H8	1.1038	2.1371	2.7134	4.1117	5.1799	1.7955	1.7907		3.0844	2.5123	4.2413	4.6008	5.4223	5.1191	6.1412
H9	2.6939	2.1288	1.1056	2.1870	2.8077	3.6766	2.5123	3.0844		1.7881	3.0774	2.5093	2.6120	3.1644	3.8143
H10	2.6939	2.1288	1.1056	2.1870	2.8077	3.6766	3.0844	2.5123	1.7881		2.5093	3.0774	3.1644	2.6120	3.8143
H11	3.9859	2.6086	2.1526	1.0989	2.1961	4.5609	4.6008	4.2413	3.0774	2.5093		1.7752	3.1066	2.5462	2.5439
H12	3.9859	2.6086	2.1526	1.0989	2.1961	4.5609	4.2413	4.6008	2.5093	3.0774	1.7752		2.5462	3.1066	2.5439
H13	5.1542	4.1425	2.8138	2.1964	1.1004	6.0749	5.1191	5.4223	2.6120	3.1644	3.1066	2.5462		1.7845	1.7826
H14	5.1542	4.1425	2.8138	2.1964	1.1004	6.0749	5.4223	5.1191	3.1644	2.6120	2.5462	3.1066	1.7845		1.7826
H15	5.8874	4.6044	3.5143	2.1980	1.0989	6.6633	6.1412	6.1412	3.8143	3.8143	2.5439	2.5439	1.7826	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.377	O2	C1	H6	106.104
O2	C1	H7	111.724	O2	C1	H8	111.724
O2	C3	C4	106.467	O2	C3	H9	110.837
O2	C3	H10	110.837	C3	C4	C5	111.566
C3	C4	H11	108.113	C3	C4	H12	108.113
C4	C3	H9	110.398	C4	C3	H10	110.398
C4	C5	H13	110.528	C4	C5	H14	110.528
C4	C5	H15	110.741	C5	C4	H11	110.585
C5	C4	H12	110.585	H6	C1	H7	109.411
H6	C1	H8	109.411	H7	C1	H8	108.421
H9	C3	H10	107.927	H11	C4	H12	107.746
H13	C5	H14	108.363	H13	C5	H15	108.299
H14	C5	H15	108.299

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

using model chemistry: QCISD/3-21G

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

using model chemistry: QCISD/3-21G

States and conformations

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