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	hartrees
Energy at 0K	-233.192192
Energy at 298.15K
HF Energy	-233.324478
Nuclear repulsion energy	187.250833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3049	25.38
2	A'	3156	3019	33.38
3	A'	3080	2946	23.84
4	A'	3060	2927	29.92
5	A'	3017	2887	66.53
6	A'	2989	2859	39.45
7	A'	1571	1503	3.59
8	A'	1553	1486	8.52
9	A'	1547	1480	4.23
10	A'	1541	1474	8.59
11	A'	1505	1440	0.33
12	A'	1464	1401	13.42
13	A'	1443	1381	9.65
14	A'	1372	1313	1.24
15	A'	1228	1175	18.51
16	A'	1171	1120	30.12
17	A'	1130	1081	104.56
18	A'	1092	1045	0.55
19	A'	965	923	6.86
20	A'	925	885	18.94
21	A'	435	417	1.23
22	A'	410	392	3.37
23	A'	190	182	2.52
24	A"	3149	3012	67.16
25	A"	3121	2986	0.73
26	A"	3081	2947	66.29
27	A"	3029	2897	61.48
28	A"	1548	1481	10.54
29	A"	1529	1463	9.87
30	A"	1342	1284	0.00
31	A"	1291	1235	1.19
32	A"	1213	1160	3.91
33	A"	1171	1120	0.28
34	A"	933	892	2.33
35	A"	796	761	3.36
36	A"	242	231	0.06
37	A"	225	215	4.97
38	A"	114	109	4.46
39	A"	101	97	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.401	0.483	0.000
O2	-1.248	-0.372	0.000
C3	0.000	0.349	0.000
C4	1.127	-0.665	0.000
C5	2.503	-0.000	0.000
H6	-3.273	-0.171	0.000
H7	-2.428	1.125	0.893
H8	-2.428	1.125	-0.893
H9	0.061	1.000	0.889
H10	0.061	1.000	-0.889
H11	1.013	-1.310	-0.879
H12	1.013	-1.310	0.879
H13	2.641	0.632	0.885
H14	2.641	0.632	-0.885
H15	3.301	-0.749	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4358	2.4043	3.7102	4.9273	1.0903	1.0998	1.0998	2.6673	2.6673	3.9547	3.9547	5.1204	5.1204	5.8336
O2	1.4358		1.4411	2.3930	3.7689	2.0354	2.1051	2.1051	2.0938	2.0938	2.6003	2.6003	4.1121	4.1121	4.5645
C3	2.4043	1.4411		1.5164	2.5272	3.3139	2.7005	2.7005	1.1034	1.1034	2.1333	2.1333	2.7994	2.7994	3.4792
C4	3.7102	2.3930	1.5164		1.5277	4.4281	4.0791	4.0791	2.1678	2.1678	1.0966	1.0966	2.1807	2.1807	2.1756
C5	4.9273	3.7689	2.5272	1.5277		5.7784	5.1355	5.1355	2.7848	2.7848	2.1701	2.1701	1.0966	1.0966	1.0944
H6	1.0903	2.0354	3.3139	4.4281	5.7784		1.7860	1.7860	3.6432	3.6432	4.5209	4.5209	6.0330	6.0330	6.5998
H7	1.0998	2.1051	2.7005	4.0791	5.1355	1.7860		1.7858	2.4915	3.0632	4.5722	4.2148	5.0921	5.3937	6.0934
H8	1.0998	2.1051	2.7005	4.0791	5.1355	1.7860	1.7858		3.0632	2.4915	4.2148	4.5722	5.3937	5.0921	6.0934
H9	2.6673	2.0938	1.1034	2.1678	2.7848	3.6432	2.4915	3.0632		1.7784	3.0607	2.4981	2.6059	3.1528	3.7881
H10	2.6673	2.0938	1.1034	2.1678	2.7848	3.6432	3.0632	2.4915	1.7784		2.4981	3.0607	3.1528	2.6059	3.7881
H11	3.9547	2.6003	2.1333	1.0966	2.1701	4.5209	4.5722	4.2148	3.0607	2.4981		1.7588	3.0879	2.5338	2.5152
H12	3.9547	2.6003	2.1333	1.0966	2.1701	4.5209	4.2148	4.5722	2.4981	3.0607	1.7588		2.5338	3.0879	2.5152
H13	5.1204	4.1121	2.7994	2.1807	1.0966	6.0330	5.0921	5.3937	2.6059	3.1528	3.0879	2.5338		1.7709	1.7683
H14	5.1204	4.1121	2.7994	2.1807	1.0966	6.0330	5.3937	5.0921	3.1528	2.6059	2.5338	3.0879	1.7709		1.7683
H15	5.8336	4.5645	3.4792	2.1756	1.0944	6.5998	6.0934	6.0934	3.7881	3.7881	2.5152	2.5152	1.7683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.382	O2	C1	H6	106.565
O2	C1	H7	111.556	O2	C1	H8	111.556
O2	C3	C4	107.995	O2	C3	H9	110.042
O2	C3	H10	110.042	C3	C4	C5	112.238
C3	C4	H11	108.393	C3	C4	H12	108.393
C4	C3	H9	110.694	C4	C3	H10	110.694
C4	C5	H13	111.332	C4	C5	H14	111.332
C4	C5	H15	111.058	C5	C4	H11	110.493
C5	C4	H12	110.493	H6	C1	H7	109.276
H6	C1	H8	109.276	H7	C1	H8	108.563
H9	C3	H10	107.386	H11	C4	H12	106.635
H13	C5	H14	107.697	H13	C5	H15	107.619
H14	C5	H15	107.619

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

using model chemistry: HSEh1PBE/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	-0.223
2	O	-0.536
3	C	-0.040
4	C	-0.316
5	C	-0.498
6	H	0.184
7	H	0.150
8	H	0.150
9	H	0.143
10	H	0.143
11	H	0.177
12	H	0.177
13	H	0.161
14	H	0.161
15	H	0.169

	x	y	z	Total
	0.154	1.488	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	8.437	-0.246	0.000
y	-0.246	6.412	0.000
z	0.000	0.000	6.257

<r²>	183.255
(<r²>)^1/2	13.537

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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