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	hartrees
Energy at 0K	-233.679174
Energy at 298.15K
HF Energy	-233.559343
Nuclear repulsion energy	186.163215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3038	28.86
2	A'	3025	3019	36.64
3	A'	2965	2959	31.46
4	A'	2953	2947	29.61
5	A'	2890	2885	93.12
6	A'	2865	2860	46.39
7	A'	1457	1454	4.02
8	A'	1443	1440	1.86
9	A'	1433	1430	3.91
10	A'	1429	1426	4.66
11	A'	1405	1402	0.19
12	A'	1359	1357	12.07
13	A'	1350	1347	2.76
14	A'	1276	1274	3.85
15	A'	1172	1169	13.11
16	A'	1091	1089	34.86
17	A'	1064	1062	136.25
18	A'	1013	1011	1.98
19	A'	915	914	21.71
20	A'	875	873	7.26
21	A'	423	422	0.46
22	A'	396	395	3.16
23	A'	189	189	1.22
24	A"	3019	3013	68.89
25	A"	2995	2989	1.40
26	A"	2931	2926	63.15
27	A"	2891	2886	65.09
28	A"	1437	1434	5.91
29	A"	1417	1414	6.22
30	A"	1263	1260	0.17
31	A"	1215	1213	1.15
32	A"	1144	1142	4.74
33	A"	1116	1113	0.52
34	A"	869	867	1.12
35	A"	736	735	1.15
36	A"	227	226	0.71
37	A"	217	216	2.41
38	A"	103	103	2.32
39	A"	98	98	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.372	0.611	0.000
O2	-1.282	-0.319	0.000
C3	0.000	0.336	0.000
C4	1.103	-0.728	0.000
C5	2.517	-0.111	0.000
H6	-3.301	0.016	0.000
H7	-2.351	1.260	0.904
H8	-2.351	1.260	-0.904
H9	0.086	0.991	0.898
H10	0.086	0.991	-0.898
H11	0.970	-1.374	-0.889
H12	0.970	-1.374	0.889
H13	2.684	0.520	0.894
H14	2.684	0.520	-0.894
H15	3.290	-0.901	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4325	2.3874	3.7234	4.9420	1.1029	1.1125	1.1125	2.6441	2.6441	3.9869	3.9869	5.1348	5.1348	5.8598
O2	1.4325		1.4401	2.4196	3.8053	2.0460	2.1099	2.1099	2.0965	2.0965	2.6409	2.6409	4.1514	4.1514	4.6088
C3	2.3874	1.4401		1.5327	2.5568	3.3160	2.6825	2.6825	1.1149	1.1149	2.1578	2.1578	2.8349	2.8349	3.5149
C4	3.7234	2.4196	1.5327		1.5436	4.4656	4.0860	4.0860	2.1900	2.1900	1.1066	1.1066	2.2041	2.2041	2.1939
C5	4.9420	3.8053	2.5568	1.5436		5.8193	5.1377	5.1377	2.8165	2.8165	2.1863	2.1863	1.1069	1.1069	1.1051
H6	1.1029	2.0460	3.3160	4.4656	5.8193		1.8067	1.8067	3.6366	3.6366	4.5781	4.5781	6.0718	6.0718	6.6538
H7	1.1125	2.1099	2.6825	4.0860	5.1377	1.8067		1.8070	2.4517	3.0427	4.6019	4.2385	5.0890	5.3971	6.1077
H8	1.1125	2.1099	2.6825	4.0860	5.1377	1.8067	1.8070		3.0427	2.4517	4.2385	4.6019	5.3971	5.0890	6.1077
H9	2.6441	2.0965	1.1149	2.1900	2.8165	3.6366	2.4517	3.0427		1.7969	3.0932	2.5247	2.6403	3.1913	3.8277
H10	2.6441	2.0965	1.1149	2.1900	2.8165	3.6366	3.0427	2.4517	1.7969		2.5247	3.0932	3.1913	2.6403	3.8277
H11	3.9869	2.6409	2.1578	1.1066	2.1863	4.5781	4.6019	4.2385	3.0932	2.5247		1.7775	3.1151	2.5545	2.5288
H12	3.9869	2.6409	2.1578	1.1066	2.1863	4.5781	4.2385	4.6019	2.5247	3.0932	1.7775		2.5545	3.1151	2.5288
H13	5.1348	4.1514	2.8349	2.2041	1.1069	6.0718	5.0890	5.3971	2.6403	3.1913	3.1151	2.5545		1.7882	1.7851
H14	5.1348	4.1514	2.8349	2.2041	1.1069	6.0718	5.3971	5.0890	3.1913	2.6403	2.5545	3.1151	1.7882		1.7851
H15	5.8598	4.6088	3.5149	2.1939	1.1051	6.6538	6.1077	6.1077	3.8277	3.8277	2.5288	2.5288	1.7851	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.428	O2	C1	H6	106.886
O2	C1	H7	111.380	O2	C1	H8	111.380
O2	C3	C4	108.921	O2	C3	H9	109.627
O2	C3	H10	109.627	C3	C4	C5	112.430
C3	C4	H11	108.609	C3	C4	H12	108.609
C4	C3	H9	110.627	C4	C3	H10	110.627
C4	C5	H13	111.462	C4	C5	H14	111.462
C4	C5	H15	110.761	C5	C4	H11	110.078
C5	C4	H12	110.078	H6	C1	H7	109.271
H6	C1	H8	109.271	H7	C1	H8	108.609
H9	C3	H10	107.395	H11	C4	H12	106.864
H13	C5	H14	107.752	H13	C5	H15	107.610
H14	C5	H15	107.610

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

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	C	1.236
2	O	-0.434
3	C	1.147
4	C	1.216
5	C	0.937
6	H	-0.511
7	H	-0.271
8	H	-0.271
9	H	-0.533
10	H	-0.533
11	H	-0.483
12	H	-0.483
13	H	-0.332
14	H	-0.332
15	H	-0.353

	x	y	z	Total
	0.289	1.020	0.000	1.060
CHELPG
AIM
ESP

	x	y	z
x	11.276	-0.474	0.000
y	-0.474	8.765	0.000
z	0.000	0.000	8.172

<r²>	186.085
(<r²>)^1/2	13.641

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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