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	hartrees
Energy at 0K	-233.554571
Energy at 298.15K
HF Energy	-233.597337
Nuclear repulsion energy	189.114697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3003	33.48
2	A'	3158	2994	30.99
3	A'	3084	2924	27.67
4	A'	3072	2913	25.04
5	A'	3012	2857	76.37
6	A'	2982	2828	41.69
7	A'	1565	1484	1.48
8	A'	1542	1462	10.82
9	A'	1537	1458	5.02
10	A'	1525	1446	1.65
11	A'	1511	1433	0.68
12	A'	1454	1379	25.49
13	A'	1446	1371	2.99
14	A'	1353	1283	3.91
15	A'	1257	1192	67.76
16	A'	1209	1147	120.40
17	A'	1149	1090	6.99
18	A'	1083	1027	3.34
19	A'	1018	966	23.93
20	A'	925	878	6.85
21	A'	444	421	0.66
22	A'	411	390	2.86
23	A'	194	184	1.46
24	A"	3149	2986	59.21
25	A"	3123	2961	3.66
26	A"	3060	2902	66.50
27	A"	3012	2857	69.93
28	A"	1536	1456	7.94
29	A"	1521	1443	6.19
30	A"	1335	1266	0.13
31	A"	1289	1222	2.09
32	A"	1219	1156	4.89
33	A"	1189	1128	0.07
34	A"	913	866	2.12
35	A"	774	734	2.08
36	A"	246	234	1.87
37	A"	241	228	1.95
38	A"	115	109	2.49
39	A"	105	100	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.659	0.000
O2	-1.268	-0.276	0.000
C3	0.000	0.332	0.000
C4	1.063	-0.749	0.000
C5	2.475	-0.177	0.000
H6	-3.249	0.102	0.000
H7	-2.280	1.305	0.891
H8	-2.280	1.305	-0.891
H9	0.114	0.981	0.886
H10	0.114	0.981	-0.886
H11	0.909	-1.386	-0.878
H12	0.909	-1.386	0.878
H13	2.654	0.445	0.884
H14	2.654	0.445	-0.884
H15	3.223	-0.974	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4003	2.3327	3.6550	4.8572	1.0918	1.1011	1.1011	2.6007	2.6007	3.9135	3.9135	5.0466	5.0466	5.7689
O2	1.4003		1.4060	2.3782	3.7440	2.0168	2.0786	2.0786	2.0673	2.0673	2.5965	2.5965	4.0845	4.0845	4.5447
C3	2.3327	1.4060		1.5165	2.5269	3.2567	2.6346	2.6346	1.1040	1.1040	2.1330	2.1330	2.7999	2.7999	3.4778
C4	3.6550	2.3782	1.5165		1.5239	4.3949	4.0242	4.0242	2.1630	2.1630	1.0954	1.0954	2.1772	2.1772	2.1719
C5	4.8572	3.7440	2.5269	1.5239		5.7305	5.0601	5.0601	2.7746	2.7746	2.1646	2.1646	1.0952	1.0952	1.0934
H6	1.0918	2.0168	3.2567	4.3949	5.7305		1.7831	1.7831	3.5868	3.5868	4.5027	4.5027	5.9786	5.9786	6.5607
H7	1.1011	2.0786	2.6346	4.0242	5.0601	1.7831		1.7823	2.4165	2.9997	4.5329	4.1733	5.0092	5.3143	6.0231
H8	1.1011	2.0786	2.6346	4.0242	5.0601	1.7831	1.7823		2.9997	2.4165	4.1733	4.5329	5.3143	5.0092	6.0231
H9	2.6007	2.0673	1.1040	2.1630	2.7746	3.5868	2.4165	2.9997		1.7723	3.0570	2.4963	2.5960	3.1420	3.7778
H10	2.6007	2.0673	1.1040	2.1630	2.7746	3.5868	2.9997	2.4165	1.7723		2.4963	3.0570	3.1420	2.5960	3.7778
H11	3.9135	2.5965	2.1330	1.0954	2.1646	4.5027	4.5329	4.1733	3.0570	2.4963		1.7567	3.0825	2.5292	2.5089
H12	3.9135	2.5965	2.1330	1.0954	2.1646	4.5027	4.1733	4.5329	2.4963	3.0570	1.7567		2.5292	3.0825	2.5089
H13	5.0466	4.0845	2.7999	2.1772	1.0952	5.9786	5.0092	5.3143	2.5960	3.1420	3.0825	2.5292		1.7677	1.7658
H14	5.0466	4.0845	2.7999	2.1772	1.0952	5.9786	5.3143	5.0092	3.1420	2.5960	2.5292	3.0825	1.7677		1.7658
H15	5.7689	4.5447	3.4778	2.1719	1.0934	6.5607	6.0231	6.0231	3.7778	3.7778	2.5089	2.5089	1.7658	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.456	O2	C1	H6	107.406
O2	C1	H7	111.846	O2	C1	H8	111.846
O2	C3	C4	108.870	O2	C3	H9	110.325
O2	C3	H10	110.325	C3	C4	C5	112.420
C3	C4	H11	108.421	C3	C4	H12	108.421
C4	C3	H9	110.267	C4	C3	H10	110.267
C4	C5	H13	111.407	C4	C5	H14	111.407
C4	C5	H15	111.086	C5	C4	H11	110.384
C5	C4	H12	110.384	H6	C1	H7	108.801
H6	C1	H8	108.801	H7	C1	H8	108.065
H9	C3	H10	106.778	H11	C4	H12	106.611
H13	C5	H14	107.602	H13	C5	H15	107.572
H14	C5	H15	107.572

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.257
2	O	-0.469
3	C	-0.046
4	C	-0.335
5	C	-0.530
6	H	0.182
7	H	0.150
8	H	0.150
9	H	0.139
10	H	0.139
11	H	0.178
12	H	0.178
13	H	0.171
14	H	0.171
15	H	0.178

	x	y	z	Total
	0.236	1.082	0.000	1.107
CHELPG
AIM
ESP

	x	y	z
x	8.340	-0.377	0.000
y	-0.377	6.500	0.000
z	0.000	0.000	6.346

<r²>	179.777
(<r²>)^1/2	13.408

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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