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	hartrees
Energy at 0K	-233.341150
Energy at 298.15K
HF Energy	-233.373645
Nuclear repulsion energy	189.131764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3012	32.12
2	A'	3155	3007	28.93
3	A'	3080	2936	26.40
4	A'	3068	2924	23.77
5	A'	3006	2865	74.48
6	A'	2975	2836	41.27
7	A'	1560	1486	1.60
8	A'	1536	1464	11.61
9	A'	1532	1460	4.71
10	A'	1519	1448	1.63
11	A'	1505	1435	0.48
12	A'	1450	1382	24.82
13	A'	1439	1372	3.88
14	A'	1348	1285	3.51
15	A'	1256	1197	80.98
16	A'	1213	1156	107.98
17	A'	1148	1094	5.55
18	A'	1085	1034	3.56
19	A'	1023	975	23.47
20	A'	924	881	7.03
21	A'	445	424	0.66
22	A'	411	392	2.85
23	A'	194	185	1.44
24	A"	3146	2999	55.33
25	A"	3120	2974	3.58
26	A"	3055	2911	64.43
27	A"	3006	2865	68.72
28	A"	1529	1458	8.21
29	A"	1515	1444	6.44
30	A"	1330	1268	0.14
31	A"	1285	1225	2.13
32	A"	1216	1159	4.75
33	A"	1187	1131	0.06
34	A"	911	868	2.14
35	A"	772	736	2.13
36	A"	249	237	2.58
37	A"	244	232	1.13
38	A"	116	111	2.61
39	A"	107	102	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.667	0.000
O2	-1.268	-0.273	0.000
C3	0.000	0.330	0.000
C4	1.061	-0.754	0.000
C5	2.473	-0.183	0.000
H6	-3.249	0.115	0.000
H7	-2.272	1.314	0.892
H8	-2.272	1.314	-0.892
H9	0.117	0.979	0.887
H10	0.117	0.979	-0.887
H11	0.906	-1.390	-0.880
H12	0.906	-1.390	0.880
H13	2.653	0.439	0.885
H14	2.653	0.439	-0.885
H15	3.222	-0.982	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3992	2.3298	3.6534	4.8535	1.0934	1.1027	1.1027	2.5985	2.5985	3.9134	3.9134	5.0414	5.0414	5.7676
O2	1.3992		1.4045	2.3782	3.7428	2.0185	2.0788	2.0788	2.0674	2.0674	2.5979	2.5979	4.0821	4.0821	4.5457
C3	2.3298	1.4045		1.5166	2.5259	3.2565	2.6320	2.6320	1.1056	1.1056	2.1340	2.1340	2.7984	2.7984	3.4786
C4	3.6534	2.3782	1.5166		1.5236	4.3966	4.0225	4.0225	2.1638	2.1638	1.0967	1.0967	2.1773	2.1773	2.1730
C5	4.8535	3.7428	2.5259	1.5236		5.7303	5.0555	5.0555	2.7732	2.7732	2.1654	2.1654	1.0965	1.0965	1.0947
H6	1.0934	2.0185	3.2565	4.3966	5.7303		1.7855	1.7855	3.5869	3.5869	4.5058	4.5058	5.9766	5.9766	6.5632
H7	1.1027	2.0788	2.6320	4.0225	5.0555	1.7855		1.7843	2.4127	2.9979	4.5334	4.1729	5.0021	5.3084	6.0209
H8	1.1027	2.0788	2.6320	4.0225	5.0555	1.7855	1.7843		2.9979	2.4127	4.1729	4.5334	5.3084	5.0021	6.0209
H9	2.5985	2.0674	1.1056	2.1638	2.7732	3.5869	2.4127	2.9979		1.7746	3.0593	2.4975	2.5925	3.1404	3.7780
H10	2.5985	2.0674	1.1056	2.1638	2.7732	3.5869	2.9979	2.4127	1.7746		2.4975	3.0593	3.1404	2.5925	3.7780
H11	3.9134	2.5979	2.1340	1.0967	2.1654	4.5058	4.5334	4.1729	3.0593	2.4975		1.7591	3.0842	2.5296	2.5108
H12	3.9134	2.5979	2.1340	1.0967	2.1654	4.5058	4.1729	4.5334	2.4975	3.0593	1.7591		2.5296	3.0842	2.5108
H13	5.0414	4.0821	2.7984	2.1773	1.0965	5.9766	5.0021	5.3084	2.5925	3.1404	3.0842	2.5296		1.7698	1.7682
H14	5.0414	4.0821	2.7984	2.1773	1.0965	5.9766	5.3084	5.0021	3.1404	2.5925	2.5296	3.0842	1.7698		1.7682
H15	5.7676	4.5457	3.4786	2.1730	1.0947	6.5632	6.0209	6.0209	3.7780	3.7780	2.5108	2.5108	1.7682	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.398	O2	C1	H6	107.514
O2	C1	H7	111.839	O2	C1	H8	111.839
O2	C3	C4	108.946	O2	C3	H9	110.338
O2	C3	H10	110.338	C3	C4	C5	112.366
C3	C4	H11	108.421	C3	C4	H12	108.421
C4	C3	H9	110.229	C4	C3	H10	110.229
C4	C5	H13	111.359	C4	C5	H14	111.359
C4	C5	H15	111.121	C5	C4	H11	110.395
C5	C4	H12	110.395	H6	C1	H7	108.781
H6	C1	H8	108.781	H7	C1	H8	108.012
H9	C3	H10	106.748	H11	C4	H12	106.645
H13	C5	H14	107.614	H13	C5	H15	107.599
H14	C5	H15	107.599

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

using model chemistry: PBE1PBE/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	-0.262
2	O	-0.463
3	C	-0.049
4	C	-0.337
5	C	-0.532
6	H	0.183
7	H	0.150
8	H	0.150
9	H	0.139
10	H	0.139
11	H	0.179
12	H	0.179
13	H	0.172
14	H	0.172
15	H	0.179

	x	y	z	Total
	0.237	1.064	0.000	1.090
CHELPG
AIM
ESP

	x	y	z
x	8.363	-0.386	0.000
y	-0.386	6.520	0.000
z	0.000	0.000	6.366

<r²>	179.723
(<r²>)^1/2	13.406

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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