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	hartrees
Energy at 0K	-233.031153
Energy at 298.15K
HF Energy	-44.617905
Nuclear repulsion energy	109.388989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	50.22
2	A'	3119	3119	54.24
3	A'	3058	3058	30.73
4	A'	3041	3041	42.61
5	A'	2984	2984	107.11
6	A'	2960	2960	54.22
7	A'	1537	1537	2.93
8	A'	1519	1519	8.54
9	A'	1513	1513	7.49
10	A'	1502	1502	1.30
11	A'	1499	1499	2.21
12	A'	1445	1445	21.68
13	A'	1433	1433	6.78
14	A'	1337	1337	2.88
15	A'	1246	1246	57.86
16	A'	1190	1190	145.25
17	A'	1136	1136	9.40
18	A'	1067	1067	4.52
19	A'	1001	1001	27.24
20	A'	916	916	5.88
21	A'	443	443	0.54
22	A'	413	413	3.39
23	A'	197	197	1.52
24	A"	3116	3116	101.06
25	A"	3091	3091	1.85
26	A"	3030	3030	90.45
27	A"	2992	2992	84.48
28	A"	1519	1519	8.10
29	A"	1506	1506	7.44
30	A"	1320	1320	0.46
31	A"	1275	1275	1.79
32	A"	1198	1198	6.37
33	A"	1174	1174	0.01
34	A"	896	896	1.94
35	A"	751	751	0.85
36	A"	245	245	4.84
37	A"	210	210	0.04
38	A"	94	94	0.13
39	A"	64	64	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.664	0.000
O2	-1.280	-0.286	0.000
C3	0.000	0.328	0.000
C4	1.075	-0.758	0.000
C5	2.493	-0.163	0.000
H6	-3.273	0.114	0.000
H7	-2.289	1.309	0.894
H8	-2.289	1.309	-0.894
H9	0.111	0.975	0.890
H10	0.111	0.975	-0.890
H11	0.929	-1.394	-0.882
H12	0.929	-1.394	0.882
H13	2.663	0.462	0.887
H14	2.663	0.462	-0.887
H15	3.251	-0.954	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4146	2.3522	3.6885	4.8909	1.0936	1.1031	1.1031	2.6145	2.6145	3.9525	3.9525	5.0732	5.0732	5.8087
O2	1.4146		1.4200	2.4023	3.7748	2.0327	2.0886	2.0886	2.0776	2.0776	2.6241	2.6241	4.1103	4.1103	4.5800
C3	2.3522	1.4200		1.5282	2.5403	3.2802	2.6464	2.6464	1.1057	1.1057	2.1463	2.1463	2.8098	2.8098	3.4943
C4	3.6885	2.4023	1.5282		1.5372	4.4350	4.0488	4.0488	2.1736	2.1736	1.0971	1.0971	2.1896	2.1896	2.1843
C5	4.8909	3.7748	2.5403	1.5372		5.7724	5.0825	5.0825	2.7855	2.7855	2.1770	2.1770	1.0977	1.0977	1.0958
H6	1.0936	2.0327	3.2802	4.4350	5.7724		1.7875	1.7875	3.6032	3.6032	4.5509	4.5509	6.0121	6.0121	6.6108
H7	1.1031	2.0886	2.6464	4.0488	5.0825	1.7875		1.7886	2.4232	3.0093	4.5628	4.2030	5.0243	5.3306	6.0508
H8	1.1031	2.0886	2.6464	4.0488	5.0825	1.7875	1.7886		3.0093	2.4232	4.2030	4.5628	5.3306	5.0243	6.0508
H9	2.6145	2.0776	1.1057	2.1736	2.7855	3.6032	2.4232	3.0093		1.7801	3.0693	2.5063	2.6034	3.1518	3.7909
H10	2.6145	2.0776	1.1057	2.1736	2.7855	3.6032	3.0093	2.4232	1.7801		2.5063	3.0693	3.1518	2.6034	3.7909
H11	3.9525	2.6241	2.1463	1.0971	2.1770	4.5509	4.5628	4.2030	3.0693	2.5063		1.7634	3.0949	2.5400	2.5224
H12	3.9525	2.6241	2.1463	1.0971	2.1770	4.5509	4.2030	4.5628	2.5063	3.0693	1.7634		2.5400	3.0949	2.5224
H13	5.0732	4.1103	2.8098	2.1896	1.0977	6.0121	5.0243	5.3306	2.6034	3.1518	3.0949	2.5400		1.7731	1.7706
H14	5.0732	4.1103	2.8098	2.1896	1.0977	6.0121	5.3306	5.0243	3.1518	2.6034	2.5400	3.0949	1.7731		1.7706
H15	5.8087	4.5800	3.4943	2.1843	1.0958	6.6108	6.0508	6.0508	3.7909	3.7909	2.5224	2.5224	1.7706	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.161	O2	C1	H6	107.586
O2	C1	H7	111.513	O2	C1	H8	111.513
O2	C3	C4	109.089	O2	C3	H9	110.068
O2	C3	H10	110.068	C3	C4	C5	111.929
C3	C4	H11	108.560	C3	C4	H12	108.560
C4	C3	H9	110.194	C4	C3	H10	110.194
C4	C5	H13	111.312	C4	C5	H14	111.312
C4	C5	H15	110.997	C5	C4	H11	110.340
C5	C4	H12	110.340	H6	C1	H7	108.921
H6	C1	H8	108.921	H7	C1	H8	108.327
H9	C3	H10	107.213	H11	C4	H12	106.959
H13	C5	H14	107.742	H13	C5	H15	107.650
H14	C5	H15	107.650

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.352
2	O	-0.269
3	C	-0.173
4	C	-0.257
5	C	-0.567
6	H	0.192
7	H	0.149
8	H	0.149
9	H	0.130
10	H	0.130
11	H	0.173
12	H	0.173
13	H	0.167
14	H	0.167
15	H	0.191

	x	y	z	Total
	0.233	1.166	0.000	1.189
CHELPG
AIM
ESP

	x	y	z
x	9.050	-0.349	0.000
y	-0.349	7.302	0.000
z	0.000	0.000	7.110

<r²>	150.908
(<r²>)^1/2	12.284

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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