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	hartrees
Energy at 0K	-233.624132
Energy at 298.15K
HF Energy	-232.036537
Nuclear repulsion energy	186.325572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3024	29.78
2	A'	3180	2982	40.20
3	A'	3121	2927	17.68
4	A'	3098	2906	34.71
5	A'	3077	2886	56.80
6	A'	3049	2860	31.68
7	A'	1625	1524	1.83
8	A'	1604	1504	6.04
9	A'	1599	1500	5.59
10	A'	1592	1493	3.78
11	A'	1554	1457	0.53
12	A'	1519	1424	9.70
13	A'	1497	1404	16.01
14	A'	1422	1334	4.27
15	A'	1266	1187	25.20
16	A'	1199	1125	26.83
17	A'	1148	1077	102.56
18	A'	1099	1031	1.56
19	A'	970	909	6.59
20	A'	941	882	17.43
21	A'	439	412	1.22
22	A'	417	391	3.95
23	A'	195	183	2.79
24	A"	3177	2980	80.73
25	A"	3152	2956	0.20
26	A"	3133	2939	66.07
27	A"	3083	2891	51.69
28	A"	1597	1497	7.52
29	A"	1584	1485	6.37
30	A"	1385	1298	0.02
31	A"	1336	1253	0.64
32	A"	1253	1175	6.68
33	A"	1205	1131	1.26
34	A"	960	900	1.87
35	A"	810	760	1.39
36	A"	241	226	0.15
37	A"	217	204	6.37
38	A"	115	108	3.62
39	A"	97	91	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.431	0.454	0.000
O2	-1.248	-0.377	0.000
C3	0.000	0.361	0.000
C4	1.140	-0.655	0.000
C5	2.525	0.018	0.000
H6	-3.281	-0.226	0.000
H7	-2.468	1.090	0.893
H8	-2.468	1.090	-0.893
H9	0.052	1.007	0.889
H10	0.052	1.007	-0.889
H11	1.028	-1.297	-0.879
H12	1.028	-1.297	0.879
H13	2.658	0.649	0.886
H14	2.658	0.649	-0.886
H15	3.322	-0.731	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4460	2.4329	3.7391	4.9751	1.0887	1.0970	1.0970	2.6946	2.6946	3.9758	3.9758	5.1690	5.1690	5.8736
O2	1.4460		1.4492	2.4036	3.7932	2.0393	2.1070	2.1070	2.0961	2.0961	2.6077	2.6077	4.1339	4.1339	4.5831
C3	2.4329	1.4492		1.5265	2.5480	3.3333	2.7244	2.7244	1.1002	1.1002	2.1398	2.1398	2.8163	2.8163	3.4964
C4	3.7391	2.4036	1.5265		1.5401	4.4419	4.1062	4.1062	2.1760	2.1760	1.0948	1.0948	2.1885	2.1885	2.1833
C5	4.9751	3.7932	2.5480	1.5401		5.8114	5.1845	5.1845	2.8075	2.8075	2.1783	2.1783	1.0957	1.0957	1.0937
H6	1.0887	2.0393	3.3333	4.4419	5.8114		1.7861	1.7861	3.6635	3.6635	4.5269	4.5269	6.0681	6.0681	6.6223
H7	1.0970	2.1070	2.7244	4.1062	5.1845	1.7861		1.7860	2.5217	3.0876	4.5898	4.2339	5.1449	5.4438	6.1350
H8	1.0970	2.1070	2.7244	4.1062	5.1845	1.7861	1.7860		3.0876	2.5217	4.2339	4.5898	5.4438	5.1449	6.1350
H9	2.6946	2.0961	1.1002	2.1760	2.8075	3.6635	2.5217	3.0876		1.7773	3.0642	2.5026	2.6301	3.1729	3.8080
H10	2.6946	2.0961	1.1002	2.1760	2.8075	3.6635	3.0876	2.5217	1.7773		2.5026	3.0642	3.1729	2.6301	3.8080
H11	3.9758	2.6077	2.1398	1.0948	2.1783	4.5269	4.5898	4.2339	3.0642	2.5026		1.7588	3.0921	2.5386	2.5209
H12	3.9758	2.6077	2.1398	1.0948	2.1783	4.5269	4.2339	4.5898	2.5026	3.0642	1.7588		2.5386	3.0921	2.5209
H13	5.1690	4.1339	2.8163	2.1885	1.0957	6.0681	5.1449	5.4438	2.6301	3.1729	3.0921	2.5386		1.7721	1.7693
H14	5.1690	4.1339	2.8163	2.1885	1.0957	6.0681	5.4438	5.1449	3.1729	2.6301	2.5386	3.0921	1.7721		1.7693
H15	5.8736	4.5831	3.4964	2.1833	1.0937	6.6223	6.1350	6.1350	3.8080	3.8080	2.5209	2.5209	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.349	O2	C1	H6	106.277
O2	C1	H7	111.159	O2	C1	H8	111.159
O2	C3	C4	107.726	O2	C3	H9	109.857
O2	C3	H10	109.857	C3	C4	C5	112.380
C3	C4	H11	108.312	C3	C4	H12	108.312
C4	C3	H9	110.830	C4	C3	H10	110.830
C4	C5	H13	111.138	C4	C5	H14	111.138
C4	C5	H15	110.838	C5	C4	H11	110.384
C5	C4	H12	110.384	H6	C1	H7	109.607
H6	C1	H8	109.607	H7	C1	H8	108.990
H9	C3	H10	107.747	H11	C4	H12	106.881
H13	C5	H14	107.934	H13	C5	H15	107.822
H14	C5	H15	107.822

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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