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	hartrees
Energy at 0K	-232.075154
Energy at 298.15K
HF Energy	-233.733013
Nuclear repulsion energy	188.225321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3115	38.24
2	A'	3096	3096	43.66
3	A'	3034	3034	31.07
4	A'	3022	3022	31.89
5	A'	2962	2962	88.84
6	A'	2935	2935	44.83
7	A'	1537	1537	1.97
8	A'	1521	1521	5.72
9	A'	1515	1515	5.94
10	A'	1505	1505	1.98
11	A'	1482	1482	1.13
12	A'	1425	1425	18.47
13	A'	1418	1418	3.30
14	A'	1333	1333	3.59
15	A'	1227	1227	24.73
16	A'	1146	1146	119.98
17	A'	1123	1123	54.90
18	A'	1051	1051	2.64
19	A'	969	969	25.19
20	A'	904	904	6.20
21	A'	426	426	0.78
22	A'	394	394	2.78
23	A'	184	184	1.39
24	A"	3091	3091	82.44
25	A"	3065	3065	1.40
26	A"	3003	3003	78.50
27	A"	2960	2960	75.15
28	A"	1516	1516	6.79
29	A"	1495	1495	5.66
30	A"	1316	1316	0.25
31	A"	1266	1266	1.60
32	A"	1197	1197	6.40
33	A"	1165	1165	0.39
34	A"	896	896	1.82
35	A"	762	762	1.37
36	A"	239	239	0.12
37	A"	228	228	3.17
38	A"	110	110	3.08
39	A"	100	100	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	0.634	0.000
O2	-1.270	-0.299	0.000
C3	0.000	0.337	0.000
C4	1.078	-0.737	0.000
C5	2.491	-0.146	0.000
H6	-3.262	0.062	0.000
H7	-2.306	1.277	0.893
H8	-2.306	1.277	-0.893
H9	0.099	0.983	0.889
H10	0.099	0.983	-0.889
H11	0.931	-1.372	-0.880
H12	0.931	-1.372	0.880
H13	2.661	0.477	0.885
H14	2.661	0.477	-0.885
H15	3.245	-0.937	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4150	2.3527	3.6770	4.8871	1.0908	1.1007	1.1007	2.6133	2.6133	3.9318	3.9318	5.0751	5.0751	5.7961
O2	1.4150		1.4204	2.3886	3.7640	2.0244	2.0866	2.0866	2.0753	2.0753	2.6021	2.6021	4.1036	4.1036	4.5604
C3	2.3527	1.4204		1.5214	2.5370	3.2738	2.6456	2.6456	1.1034	1.1034	2.1356	2.1356	2.8077	2.8077	3.4862
C4	3.6770	2.3886	1.5214		1.5315	4.4130	4.0378	4.0378	2.1693	2.1693	1.0949	1.0949	2.1822	2.1822	2.1766
C5	4.8871	3.7640	2.5370	1.5315		5.7567	5.0823	5.0823	2.7902	2.7902	2.1703	2.1703	1.0951	1.0951	1.0932
H6	1.0908	2.0244	3.2738	4.4130	5.7567		1.7858	1.7858	3.5965	3.5965	4.5182	4.5182	6.0034	6.0034	6.5837
H7	1.1007	2.0866	2.6456	4.0378	5.0823	1.7858		1.7867	2.4227	3.0077	4.5430	4.1828	5.0311	5.3360	6.0428
H8	1.1007	2.0866	2.6456	4.0378	5.0823	1.7858	1.7867		3.0077	2.4227	4.1828	4.5430	5.3360	5.0311	6.0428
H9	2.6133	2.0753	1.1034	2.1693	2.7902	3.5965	2.4227	3.0077		1.7782	3.0604	2.4975	2.6118	3.1571	3.7915
H10	2.6133	2.0753	1.1034	2.1693	2.7902	3.5965	3.0077	2.4227	1.7782		2.4975	3.0604	3.1571	2.6118	3.7915
H11	3.9318	2.6021	2.1356	1.0949	2.1703	4.5182	4.5430	4.1828	3.0604	2.4975		1.7593	3.0861	2.5321	2.5138
H12	3.9318	2.6021	2.1356	1.0949	2.1703	4.5182	4.1828	4.5430	2.4975	3.0604	1.7593		2.5321	3.0861	2.5138
H13	5.0751	4.1036	2.8077	2.1822	1.0951	6.0034	5.0311	5.3360	2.6118	3.1571	3.0861	2.5321		1.7691	1.7670
H14	5.0751	4.1036	2.8077	2.1822	1.0951	6.0034	5.3360	5.0311	3.1571	2.6118	2.5321	3.0861	1.7691		1.7670
H15	5.7961	4.5604	3.4862	2.1766	1.0932	6.5837	6.0428	6.0428	3.7915	3.7915	2.5138	2.5138	1.7670	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.149	O2	C1	H6	107.072
O2	C1	H7	111.467	O2	C1	H8	111.467
O2	C3	C4	108.527	O2	C3	H9	109.999
O2	C3	H10	109.999	C3	C4	C5	112.407
C3	C4	H11	108.326	C3	C4	H12	108.326
C4	C3	H9	110.468	C4	C3	H10	110.468
C4	C5	H13	111.286	C4	C5	H14	111.286
C4	C5	H15	110.947	C5	C4	H11	110.343
C5	C4	H12	110.343	H6	C1	H7	109.142
H6	C1	H8	109.142	H7	C1	H8	108.503
H9	C3	H10	107.380	H11	C4	H12	106.911
H13	C5	H14	107.760	H13	C5	H15	107.696
H14	C5	H15	107.696

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

using model chemistry: TPSSh/6-311G**

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	-0.105
2	O	-0.376
3	C	0.015
4	C	-0.252
5	C	-0.312
6	H	0.115
7	H	0.088
8	H	0.088
9	H	0.087
10	H	0.087
11	H	0.119
12	H	0.119
13	H	0.106
14	H	0.106
15	H	0.115

	x	y	z	Total
	0.195	1.101	0.000	1.118
CHELPG
AIM
ESP

	x	y	z
x	9.375	-0.445	0.000
y	-0.445	7.206	0.000
z	0.000	0.000	6.880

<r²>	181.645
(<r²>)^1/2	13.478

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

using model chemistry: TPSSh/6-311G**

States and conformations

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