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	hartrees
Energy at 0K	-232.068452
Energy at 298.15K
HF Energy	-233.764209
Nuclear repulsion energy	188.484653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3109	33.42
2	A'	3093	3093	37.83
3	A'	3030	3030	30.37
4	A'	3021	3021	27.22
5	A'	2965	2965	80.94
6	A'	2936	2936	43.65
7	A'	1531	1531	2.78
8	A'	1517	1517	5.01
9	A'	1511	1511	4.25
10	A'	1500	1500	1.76
11	A'	1478	1478	0.75
12	A'	1422	1422	12.06
13	A'	1414	1414	6.06
14	A'	1332	1332	3.76
15	A'	1225	1225	22.77
16	A'	1144	1144	121.17
17	A'	1120	1120	58.77
18	A'	1048	1048	2.77
19	A'	968	968	23.55
20	A'	902	902	5.86
21	A'	426	426	0.81
22	A'	393	393	2.72
23	A'	185	185	1.26
24	A"	3087	3087	68.36
25	A"	3060	3060	2.55
26	A"	3007	3007	64.79
27	A"	2960	2960	62.10
28	A"	1512	1512	6.19
29	A"	1495	1495	5.70
30	A"	1315	1315	0.20
31	A"	1265	1265	1.43
32	A"	1194	1194	5.95
33	A"	1166	1166	0.35
34	A"	893	893	1.30
35	A"	754	754	1.31
36	A"	237	237	0.10
37	A"	226	226	2.86
38	A"	110	110	2.69
39	A"	101	101	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.330	0.635	0.000
O2	-1.272	-0.302	0.000
C3	0.000	0.327	0.000
C4	1.081	-0.739	0.000
C5	2.484	-0.135	0.000
H6	-3.262	0.070	0.000
H7	-2.296	1.276	0.892
H8	-2.296	1.276	-0.892
H9	0.096	0.974	0.887
H10	0.096	0.974	-0.887
H11	0.942	-1.376	-0.878
H12	0.942	-1.376	0.878
H13	2.648	0.489	0.883
H14	2.648	0.489	-0.883
H15	3.247	-0.916	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4132	2.3502	3.6769	4.8755	1.0897	1.0988	1.0988	2.6054	2.6054	3.9400	3.9400	5.0579	5.0579	5.7884
O2	1.4132		1.4191	2.3927	3.7601	2.0244	2.0818	2.0818	2.0701	2.0701	2.6131	2.6131	4.0954	4.0954	4.5602
C3	2.3502	1.4191		1.5181	2.5270	3.2720	2.6395	2.6395	1.1017	1.1017	2.1355	2.1355	2.7961	2.7961	3.4767
C4	3.6769	2.3927	1.5181		1.5284	4.4171	4.0320	4.0320	2.1653	2.1653	1.0936	1.0936	2.1784	2.1784	2.1734
C5	4.8755	3.7601	2.5270	1.5284		5.7499	5.0634	5.0634	2.7782	2.7782	2.1655	2.1655	1.0935	1.0935	1.0918
H6	1.0897	2.0244	3.2720	4.4171	5.7499		1.7838	1.7838	3.5888	3.5888	4.5319	4.5319	5.9902	5.9902	6.5828
H7	1.0988	2.0818	2.6395	4.0320	5.0634	1.7838		1.7836	2.4114	2.9965	4.5446	4.1858	5.0064	5.3117	6.0269
H8	1.0988	2.0818	2.6395	4.0320	5.0634	1.7838	1.7836		2.9965	2.4114	4.1858	4.5446	5.3117	5.0064	6.0269
H9	2.6054	2.0701	1.1017	2.1653	2.7782	3.5888	2.4114	2.9965		1.7741	3.0581	2.4971	2.5974	3.1432	3.7793
H10	2.6054	2.0701	1.1017	2.1653	2.7782	3.5888	2.9965	2.4114	1.7741		2.4971	3.0581	3.1432	2.5974	3.7793
H11	3.9400	2.6131	2.1355	1.0936	2.1655	4.5319	4.5446	4.1858	3.0581	2.4971		1.7564	3.0805	2.5273	2.5084
H12	3.9400	2.6131	2.1355	1.0936	2.1655	4.5319	4.1858	4.5446	2.4971	3.0581	1.7564		2.5273	3.0805	2.5084
H13	5.0579	4.0954	2.7961	2.1784	1.0935	5.9902	5.0064	5.3117	2.5974	3.1432	3.0805	2.5273		1.7661	1.7644
H14	5.0579	4.0954	2.7961	2.1784	1.0935	5.9902	5.3117	5.0064	3.1432	2.5974	2.5273	3.0805	1.7661		1.7644
H15	5.7884	4.5602	3.4767	2.1734	1.0918	6.5828	6.0269	6.0269	3.7793	3.7793	2.5084	2.5084	1.7644	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.155	O2	C1	H6	107.255
O2	C1	H7	111.324	O2	C1	H8	111.324
O2	C3	C4	109.056	O2	C3	H9	109.778
O2	C3	H10	109.778	C3	C4	C5	112.085
C3	C4	H11	108.616	C3	C4	H12	108.616
C4	C3	H9	110.476	C4	C3	H10	110.476
C4	C5	H13	111.289	C4	C5	H14	111.289
C4	C5	H15	110.994	C5	C4	H11	110.256
C5	C4	H12	110.256	H6	C1	H7	109.194
H6	C1	H8	109.194	H7	C1	H8	108.509
H9	C3	H10	107.260	H11	C4	H12	106.850
H13	C5	H14	107.717	H13	C5	H15	107.689
H14	C5	H15	107.689

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.040
2	O	-0.301
3	C	0.085
4	C	0.012
5	C	-0.163
6	H	0.076
7	H	0.051
8	H	0.051
9	H	0.022
10	H	0.022
11	H	0.026
12	H	0.026
13	H	0.043
14	H	0.043
15	H	0.049

	x	y	z	Total
	0.257	1.026	0.000	1.058
CHELPG
AIM
ESP

	x	y	z
x	10.142	-0.454	0.000
y	-0.454	7.792	0.000
z	0.000	0.000	7.425

<r²>	181.277
(<r²>)^1/2	13.464

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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