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	hartrees
Energy at 0K	-233.627764
Energy at 298.15K
HF Energy	-232.156291
Nuclear repulsion energy	189.149276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2994	35.80
2	A'	3233	2980	33.73
3	A'	3163	2916	19.63
4	A'	3143	2898	35.05
5	A'	3101	2859	74.93
6	A'	3076	2835	36.53
7	A'	1584	1460	1.45
8	A'	1557	1436	5.63
9	A'	1556	1434	9.85
10	A'	1540	1420	0.87
11	A'	1538	1418	0.22
12	A'	1499	1382	29.91
13	A'	1471	1356	4.48
14	A'	1387	1279	6.72
15	A'	1301	1199	105.17
16	A'	1253	1155	106.96
17	A'	1178	1086	4.86
18	A'	1118	1031	5.01
19	A'	1054	972	22.85
20	A'	948	873	4.71
21	A'	457	421	0.69
22	A'	425	392	3.01
23	A'	199	183	1.34
24	A"	3228	2975	68.50
25	A"	3205	2954	1.98
26	A"	3158	2911	70.32
27	A"	3114	2870	61.92
28	A"	1545	1425	6.08
29	A"	1537	1417	5.40
30	A"	1366	1259	0.46
31	A"	1320	1217	2.54
32	A"	1250	1152	7.76
33	A"	1219	1124	0.56
34	A"	933	860	2.04
35	A"	794	732	0.85
36	A"	255	235	0.97
37	A"	239	220	3.29
38	A"	120	111	1.39
39	A"	105	97	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.663	0.000
O2	-1.266	-0.269	0.000
C3	0.000	0.334	0.000
C4	1.059	-0.753	0.000
C5	2.475	-0.185	0.000
H6	-3.251	0.110	0.000
H7	-2.277	1.310	0.892
H8	-2.277	1.310	-0.892
H9	0.117	0.981	0.888
H10	0.117	0.981	-0.888
H11	0.902	-1.389	-0.881
H12	0.902	-1.389	0.881
H13	2.655	0.437	0.887
H14	2.655	0.437	-0.887
H15	3.222	-0.987	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3979	2.3310	3.6523	4.8575	1.0939	1.1021	1.1021	2.6017	2.6017	3.9101	3.9101	5.0460	5.0460	5.7705
O2	1.3979		1.4018	2.3745	3.7418	2.0215	2.0758	2.0758	2.0643	2.0643	2.5942	2.5942	4.0808	4.0808	4.5446
C3	2.3310	1.4018		1.5173	2.5291	3.2590	2.6326	2.6326	1.1047	1.1047	2.1345	2.1345	2.8007	2.8007	3.4822
C4	3.6523	2.3745	1.5173		1.5257	4.3959	4.0218	4.0218	2.1633	2.1633	1.0975	1.0975	2.1788	2.1788	2.1755
C5	4.8575	3.7418	2.5291	1.5257		5.7342	5.0606	5.0606	2.7763	2.7763	2.1674	2.1674	1.0978	1.0978	1.0958
H6	1.0939	2.0215	3.2590	4.3959	5.7342		1.7847	1.7847	3.5907	3.5907	4.5027	4.5027	5.9811	5.9811	6.5655
H7	1.1021	2.0758	2.6326	4.0218	5.0606	1.7847		1.7840	2.4162	3.0010	4.5307	4.1696	5.0079	5.3143	6.0252
H8	1.1021	2.0758	2.6326	4.0218	5.0606	1.7847	1.7840		3.0010	2.4162	4.1696	4.5307	5.3143	5.0079	6.0252
H9	2.6017	2.0643	1.1047	2.1633	2.7763	3.5907	2.4162	3.0010		1.7757	3.0589	2.4958	2.5952	3.1438	3.7816
H10	2.6017	2.0643	1.1047	2.1633	2.7763	3.5907	3.0010	2.4162	1.7757		2.4958	3.0589	3.1438	2.5952	3.7816
H11	3.9101	2.5942	2.1345	1.0975	2.1674	4.5027	4.5307	4.1696	3.0589	2.4958		1.7615	3.0864	2.5303	2.5133
H12	3.9101	2.5942	2.1345	1.0975	2.1674	4.5027	4.1696	4.5307	2.4958	3.0589	1.7615		2.5303	3.0864	2.5133
H13	5.0460	4.0808	2.8007	2.1788	1.0978	5.9811	5.0079	5.3143	2.5952	3.1438	3.0864	2.5303		1.7730	1.7709
H14	5.0460	4.0808	2.8007	2.1788	1.0978	5.9811	5.3143	5.0079	3.1438	2.5952	2.5303	3.0864	1.7730		1.7709
H15	5.7705	4.5446	3.4822	2.1755	1.0958	6.5655	6.0252	6.0252	3.7816	3.7816	2.5133	2.5133	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.734	O2	C1	H6	107.818
O2	C1	H7	111.718	O2	C1	H8	111.718
O2	C3	C4	108.806	O2	C3	H9	110.329
O2	C3	H10	110.329	C3	C4	C5	112.428
C3	C4	H11	108.371	C3	C4	H12	108.371
C4	C3	H9	110.198	C4	C3	H10	110.198
C4	C5	H13	111.256	C4	C5	H14	111.256
C4	C5	H15	111.107	C5	C4	H11	110.366
C5	C4	H12	110.366	H6	C1	H7	108.723
H6	C1	H8	108.723	H7	C1	H8	108.064
H9	C3	H10	106.972	H11	C4	H12	106.744
H13	C5	H14	107.718	H13	C5	H15	107.664
H14	C5	H15	107.664

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

using model chemistry: CISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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