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	hartrees
Energy at 0K	-233.666590
Energy at 298.15K
HF Energy	-233.555638
Nuclear repulsion energy	186.173400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3032	32.21
2	A'	3028	3012	39.81
3	A'	2965	2949	36.43
4	A'	2957	2942	31.04
5	A'	2896	2880	98.49
6	A'	2866	2851	50.68
7	A'	1487	1479	3.00
8	A'	1474	1466	4.59
9	A'	1465	1457	4.28
10	A'	1459	1451	5.81
11	A'	1434	1427	0.68
12	A'	1384	1376	11.55
13	A'	1374	1366	8.12
14	A'	1295	1289	4.82
15	A'	1182	1176	15.79
16	A'	1097	1091	28.51
17	A'	1072	1067	143.66
18	A'	1009	1004	2.13
19	A'	915	910	24.87
20	A'	879	875	7.25
21	A'	420	418	0.48
22	A'	395	393	3.38
23	A'	188	187	1.47
24	A"	3021	3005	72.67
25	A"	2996	2980	3.61
26	A"	2936	2920	70.02
27	A"	2892	2877	70.82
28	A"	1470	1462	7.91
29	A"	1448	1440	6.69
30	A"	1276	1270	0.15
31	A"	1230	1223	1.49
32	A"	1158	1151	5.66
33	A"	1130	1124	0.33
34	A"	879	875	1.71
35	A"	748	744	1.23
36	A"	237	235	0.35
37	A"	226	225	3.62
38	A"	107	107	3.75
39	A"	101	101	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.376	0.609	0.000
O2	-1.282	-0.317	0.000
C3	0.000	0.338	0.000
C4	1.104	-0.728	0.000
C5	2.521	-0.112	0.000
H6	-3.299	0.011	0.000
H7	-2.361	1.256	0.901
H8	-2.361	1.256	-0.901
H9	0.089	0.991	0.896
H10	0.089	0.991	-0.896
H11	0.969	-1.373	-0.886
H12	0.969	-1.373	0.886
H13	2.688	0.517	0.891
H14	2.688	0.517	-0.891
H15	3.291	-0.900	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4328	2.3909	3.7269	4.9491	1.0996	1.1092	1.1092	2.6501	2.6501	3.9873	3.9873	5.1426	5.1426	5.8639
O2	1.4328		1.4396	2.4205	3.8080	2.0432	2.1093	2.1093	2.0957	2.0957	2.6395	2.6395	4.1536	4.1536	4.6098
C3	2.3909	1.4396		1.5343	2.5606	3.3148	2.6885	2.6885	1.1120	1.1120	2.1568	2.1568	2.8378	2.8378	3.5162
C4	3.7269	2.4205	1.5343		1.5451	4.4636	4.0926	4.0926	2.1876	2.1876	1.1039	1.1039	2.2035	2.2035	2.1942
C5	4.9491	3.8080	2.5606	1.5451		5.8205	5.1492	5.1492	2.8165	2.8165	2.1864	2.1864	1.1036	1.1036	1.1019
H6	1.0996	2.0432	3.3148	4.4636	5.8205		1.7999	1.7999	3.6384	3.6384	4.5731	4.5731	6.0740	6.0740	6.6521
H7	1.1092	2.1093	2.6885	4.0926	5.1492	1.7999		1.8016	2.4643	3.0498	4.6034	4.2427	5.1033	5.4087	6.1159
H8	1.1092	2.1093	2.6885	4.0926	5.1492	1.7999	1.8016		3.0498	2.4643	4.2427	4.6034	5.4087	5.1033	6.1159
H9	2.6501	2.0957	1.1120	2.1876	2.8165	3.6384	2.4643	3.0498		1.7920	3.0881	2.5222	2.6423	3.1898	3.8251
H10	2.6501	2.0957	1.1120	2.1876	2.8165	3.6384	3.0498	2.4643	1.7920		2.5222	3.0881	3.1898	2.6423	3.8251
H11	3.9873	2.6395	2.1568	1.1039	2.1864	4.5731	4.6034	4.2427	3.0881	2.5222		1.7715	3.1119	2.5548	2.5294
H12	3.9873	2.6395	2.1568	1.1039	2.1864	4.5731	4.2427	4.6034	2.5222	3.0881	1.7715		2.5548	3.1119	2.5294
H13	5.1426	4.1536	2.8378	2.2035	1.1036	6.0740	5.1033	5.4087	2.6423	3.1898	3.1119	2.5548		1.7819	1.7792
H14	5.1426	4.1536	2.8378	2.2035	1.1036	6.0740	5.4087	5.1033	3.1898	2.6423	2.5548	3.1119	1.7819		1.7792
H15	5.8639	4.6098	3.5162	2.1942	1.1019	6.6521	6.1159	6.1159	3.8251	3.8251	2.5294	2.5294	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.690	O2	C1	H6	106.837
O2	C1	H7	111.521	O2	C1	H8	111.521
O2	C3	C4	108.913	O2	C3	H9	109.774
O2	C3	H10	109.774	C3	C4	C5	112.510
C3	C4	H11	108.573	C3	C4	H12	108.573
C4	C3	H9	110.500	C4	C3	H10	110.500
C4	C5	H13	111.505	C4	C5	H14	111.505
C4	C5	H15	110.870	C5	C4	H11	110.140
C5	C4	H12	110.140	H6	C1	H7	109.152
H6	C1	H8	109.152	H7	C1	H8	108.604
H9	C3	H10	107.366	H11	C4	H12	106.717
H13	C5	H14	107.664	H13	C5	H15	107.551
H14	C5	H15	107.551

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

using model chemistry: BLYP/6-31+G**

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	-0.155
2	O	-0.311
3	C	-0.238
4	C	-0.091
5	C	-0.553
6	H	0.143
7	H	0.123
8	H	0.123
9	H	0.114
10	H	0.114
11	H	0.149
12	H	0.149
13	H	0.143
14	H	0.143
15	H	0.147

	x	y	z	Total
	0.283	1.178	0.000	1.212
CHELPG
AIM
ESP

	x	y	z
x	10.148	-0.379	0.000
y	-0.379	7.959	0.000
z	0.000	0.000	7.415

<r²>	186.206
(<r²>)^1/2	13.646

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

using model chemistry: BLYP/6-31+G**

States and conformations

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