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	hartrees
Energy at 0K	-233.621033
Energy at 298.15K
HF Energy	-233.592466
Nuclear repulsion energy	188.964387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3006	28.47
2	A'	3121	3001	30.61
3	A'	3051	2933	27.47
4	A'	3041	2923	22.93
5	A'	2971	2856	73.55
6	A'	2942	2828	40.65
7	A'	1526	1467	2.22
8	A'	1503	1445	8.66
9	A'	1497	1440	4.20
10	A'	1485	1428	1.51
11	A'	1476	1419	0.39
12	A'	1421	1366	21.60
13	A'	1405	1351	1.02
14	A'	1326	1275	3.90
15	A'	1236	1188	57.12
16	A'	1189	1143	132.43
17	A'	1129	1086	4.79
18	A'	1067	1026	3.26
19	A'	1003	964	21.01
20	A'	909	874	5.79
21	A'	439	422	0.60
22	A'	405	390	2.48
23	A'	191	183	1.24
24	A"	3119	2999	51.45
25	A"	3091	2971	4.60
26	A"	3019	2902	59.23
27	A"	2971	2856	63.81
28	A"	1496	1438	6.24
29	A"	1481	1424	5.87
30	A"	1308	1257	0.20
31	A"	1264	1216	2.36
32	A"	1200	1154	4.71
33	A"	1171	1126	0.07
34	A"	895	861	1.59
35	A"	759	730	2.00
36	A"	242	232	0.87
37	A"	237	228	2.06
38	A"	113	109	2.35
39	A"	104	100	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.667	0.000
O2	-1.270	-0.270	0.000
C3	0.000	0.331	0.000
C4	1.062	-0.755	0.000
C5	2.477	-0.185	0.000
H6	-3.253	0.116	0.000
H7	-2.279	1.316	0.891
H8	-2.279	1.316	-0.891
H9	0.118	0.981	0.886
H10	0.118	0.981	-0.886
H11	0.907	-1.392	-0.879
H12	0.907	-1.392	0.879
H13	2.658	0.436	0.884
H14	2.658	0.436	-0.884
H15	3.223	-0.985	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3997	2.3335	3.6587	4.8618	1.0935	1.1026	1.1026	2.6032	2.6032	3.9188	3.9188	5.0505	5.0505	5.7741
O2	1.3997		1.4049	2.3814	3.7480	2.0209	2.0805	2.0805	2.0684	2.0684	2.6018	2.6018	4.0875	4.0875	4.5497
C3	2.3335	1.4049		1.5189	2.5306	3.2605	2.6379	2.6379	1.1056	1.1056	2.1363	2.1363	2.8031	2.8031	3.4819
C4	3.6587	2.3814	1.5189		1.5259	4.4022	4.0305	4.0305	2.1657	2.1657	1.0961	1.0961	2.1792	2.1792	2.1739
C5	4.8618	3.7480	2.5306	1.5259		5.7386	5.0667	5.0667	2.7769	2.7769	2.1664	2.1664	1.0957	1.0957	1.0939
H6	1.0935	2.0209	3.2605	4.4022	5.7386		1.7842	1.7842	3.5921	3.5921	4.5117	4.5117	5.9857	5.9857	6.5697
H7	1.1026	2.0805	2.6379	4.0305	5.0667	1.7842		1.7825	2.4207	3.0033	4.5406	4.1815	5.0149	5.3198	6.0305
H8	1.1026	2.0805	2.6379	4.0305	5.0667	1.7842	1.7825		3.0033	2.4207	4.1815	4.5406	5.3198	5.0149	6.0305
H9	2.6032	2.0684	1.1056	2.1657	2.7769	3.5921	2.4207	3.0033		1.7727	3.0609	2.5008	2.5975	3.1434	3.7808
H10	2.6032	2.0684	1.1056	2.1657	2.7769	3.5921	3.0033	2.4207	1.7727		2.5008	3.0609	3.1434	2.5975	3.7808
H11	3.9188	2.6018	2.1363	1.0961	2.1664	4.5117	4.5406	4.1815	3.0609	2.5008		1.7572	3.0846	2.5314	2.5105
H12	3.9188	2.6018	2.1363	1.0961	2.1664	4.5117	4.1815	4.5406	2.5008	3.0609	1.7572		2.5314	3.0846	2.5105
H13	5.0505	4.0875	2.8031	2.1792	1.0957	5.9857	5.0149	5.3198	2.5975	3.1434	3.0846	2.5314		1.7680	1.7669
H14	5.0505	4.0875	2.8031	2.1792	1.0957	5.9857	5.3198	5.0149	3.1434	2.5975	2.5314	3.0846	1.7680		1.7669
H15	5.7741	4.5497	3.4819	2.1739	1.0939	6.5697	6.0305	6.0305	3.7808	3.7808	2.5105	2.5105	1.7669	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.616	O2	C1	H6	107.669
O2	C1	H7	111.944	O2	C1	H8	111.944
O2	C3	C4	109.010	O2	C3	H9	110.389
O2	C3	H10	110.389	C3	C4	C5	112.423
C3	C4	H11	108.475	C3	C4	H12	108.475
C4	C3	H9	110.223	C4	C3	H10	110.223
C4	C5	H13	111.398	C4	C5	H14	111.398
C4	C5	H15	111.082	C5	C4	H11	110.353
C5	C4	H12	110.353	H6	C1	H7	108.670
H6	C1	H8	108.670	H7	C1	H8	107.858
H9	C3	H10	106.593	H11	C4	H12	106.562
H13	C5	H14	107.571	H13	C5	H15	107.599
H14	C5	H15	107.599

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.277
2	O	-0.252
3	C	-0.061
4	C	-0.242
5	C	-0.449
6	H	0.147
7	H	0.120
8	H	0.120
9	H	0.103
10	H	0.103
11	H	0.134
12	H	0.134
13	H	0.139
14	H	0.139
15	H	0.142

	x	y	z	Total
	0.246	0.946	0.000	0.978
CHELPG
AIM
ESP

	x	y	z
x	8.911	-0.446	0.000
y	-0.446	6.831	0.000
z	0.000	0.000	6.615

<r²>	180.111
(<r²>)^1/2	13.421

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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