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	hartrees
Energy at 0K	-232.068452
Energy at 298.15K
HF Energy	-233.752487
Nuclear repulsion energy	188.264167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3003	33.92
2	A'	3096	2984	40.09
3	A'	3037	2926	28.67
4	A'	3024	2914	29.69
5	A'	2967	2860	84.42
6	A'	2940	2833	44.54
7	A'	1537	1481	2.29
8	A'	1521	1466	5.48
9	A'	1513	1459	5.59
10	A'	1505	1450	2.18
11	A'	1483	1429	0.85
12	A'	1428	1376	16.97
13	A'	1420	1368	3.43
14	A'	1338	1289	3.66
15	A'	1226	1182	21.10
16	A'	1142	1100	84.72
17	A'	1119	1078	91.90
18	A'	1047	1009	2.77
19	A'	964	929	25.17
20	A'	904	872	6.51
21	A'	426	411	0.79
22	A'	396	382	3.00
23	A'	186	179	1.44
24	A"	3092	2980	73.98
25	A"	3067	2955	0.73
26	A"	3010	2900	70.39
27	A"	2966	2858	66.49
28	A"	1516	1460	6.76
29	A"	1495	1441	5.75
30	A"	1319	1271	0.13
31	A"	1269	1222	1.46
32	A"	1196	1153	5.49
33	A"	1166	1124	0.33
34	A"	899	866	1.47
35	A"	762	734	1.18
36	A"	240	231	0.19
37	A"	229	221	3.39
38	A"	110	106	3.09
39	A"	101	98	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	0.632	0.000
O2	-1.273	-0.305	0.000
C3	0.000	0.329	0.000
C4	1.083	-0.737	0.000
C5	2.488	-0.131	0.000
H6	-3.265	0.063	0.000
H7	-2.304	1.273	0.893
H8	-2.304	1.273	-0.893
H9	0.097	0.974	0.888
H10	0.097	0.974	-0.888
H11	0.946	-1.373	-0.879
H12	0.946	-1.373	0.879
H13	2.652	0.493	0.884
H14	2.652	0.493	-0.884
H15	3.250	-0.914	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4160	2.3539	3.6809	4.8818	1.0902	1.0996	1.0996	2.6114	2.6114	3.9436	3.9436	5.0659	5.0659	5.7940
O2	1.4160		1.4220	2.3946	3.7643	2.0256	2.0860	2.0860	2.0744	2.0744	2.6145	2.6145	4.1014	4.1014	4.5632
C3	2.3539	1.4220		1.5191	2.5297	3.2753	2.6451	2.6451	1.1023	1.1023	2.1364	2.1364	2.8002	2.8002	3.4791
C4	3.6809	2.3946	1.5191		1.5299	4.4202	4.0380	4.0380	2.1651	2.1651	1.0940	1.0940	2.1807	2.1807	2.1742
C5	4.8818	3.7643	2.5297	1.5299		5.7553	5.0721	5.0721	2.7792	2.7792	2.1663	2.1663	1.0942	1.0942	1.0926
H6	1.0902	2.0256	3.2753	4.4202	5.7553		1.7842	1.7842	3.5945	3.5945	4.5347	4.5347	5.9975	5.9975	6.5870
H7	1.0996	2.0860	2.6451	4.0380	5.0721	1.7842		1.7855	2.4197	3.0045	4.5500	4.1907	5.0169	5.3222	6.0350
H8	1.0996	2.0860	2.6451	4.0380	5.0721	1.7842	1.7855		3.0045	2.4197	4.1907	4.5500	5.3222	5.0169	6.0350
H9	2.6114	2.0744	1.1023	2.1651	2.7792	3.5945	2.4197	3.0045		1.7766	3.0585	2.4959	2.5996	3.1462	3.7804
H10	2.6114	2.0744	1.1023	2.1651	2.7792	3.5945	3.0045	2.4197	1.7766		2.4959	3.0585	3.1462	2.5996	3.7804
H11	3.9436	2.6145	2.1364	1.0940	2.1663	4.5347	4.5500	4.1907	3.0585	2.4959		1.7589	3.0824	2.5282	2.5084
H12	3.9436	2.6145	2.1364	1.0940	2.1663	4.5347	4.1907	4.5500	2.4959	3.0585	1.7589		2.5282	3.0824	2.5084
H13	5.0659	4.1014	2.8002	2.1807	1.0942	5.9975	5.0169	5.3222	2.5996	3.1462	3.0824	2.5282		1.7679	1.7655
H14	5.0659	4.1014	2.8002	2.1807	1.0942	5.9975	5.3222	5.0169	3.1462	2.5996	2.5282	3.0824	1.7679		1.7655
H15	5.7940	4.5632	3.4791	2.1742	1.0926	6.5870	6.0350	6.0350	3.7804	3.7804	2.5084	2.5084	1.7655	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.081	O2	C1	H6	107.129
O2	C1	H7	111.418	O2	C1	H8	111.418
O2	C3	C4	108.974	O2	C3	H9	109.883
O2	C3	H10	109.883	C3	C4	C5	112.129
C3	C4	H11	108.587	C3	C4	H12	108.587
C4	C3	H9	110.354	C4	C3	H10	110.354
C4	C5	H13	111.324	C4	C5	H14	111.324
C4	C5	H15	110.903	C5	C4	H11	110.191
C5	C4	H12	110.191	H6	C1	H7	109.130
H6	C1	H8	109.130	H7	C1	H8	108.566
H9	C3	H10	107.381	H11	C4	H12	107.000
H13	C5	H14	107.766	H13	C5	H15	107.675
H14	C5	H15	107.675

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

using model chemistry: TPSSh/TZVP

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	-0.157
2	O	-0.267
3	C	-0.073
4	C	-0.125
5	C	-0.332
6	H	0.124
7	H	0.087
8	H	0.087
9	H	0.071
10	H	0.071
11	H	0.099
12	H	0.099
13	H	0.098
14	H	0.098
15	H	0.118

	x	y	z	Total
	0.243	1.166	0.000	1.191
CHELPG
AIM
ESP

	x	y	z
x	9.603	-0.376	0.000
y	-0.376	7.523	0.000
z	0.000	0.000	7.266

<r²>	181.648
(<r²>)^1/2	13.478

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

using model chemistry: TPSSh/TZVP

States and conformations

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