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	hartrees
Energy at 0K	-233.327766
Energy at 298.15K
HF Energy	-233.305448
Nuclear repulsion energy	187.267879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3049	24.49
2	A'	3157	3018	32.12
3	A'	3082	2946	22.78
4	A'	3061	2926	29.43
5	A'	3020	2887	65.17
6	A'	2992	2860	38.56
7	A'	1571	1502	3.75
8	A'	1553	1485	8.89
9	A'	1547	1478	4.30
10	A'	1541	1473	8.54
11	A'	1505	1439	0.36
12	A'	1464	1399	13.87
13	A'	1443	1380	9.29
14	A'	1372	1312	1.09
15	A'	1229	1175	19.62
16	A'	1173	1121	34.02
17	A'	1133	1083	98.16
18	A'	1094	1046	0.52
19	A'	968	925	7.44
20	A'	926	885	18.50
21	A'	436	416	1.26
22	A'	409	391	3.34
23	A'	190	182	2.54
24	A"	3150	3011	64.75
25	A"	3123	2985	0.61
26	A"	3083	2947	64.67
27	A"	3032	2898	60.22
28	A"	1548	1480	10.75
29	A"	1529	1462	10.09
30	A"	1342	1283	0.00
31	A"	1291	1234	1.25
32	A"	1213	1160	3.84
33	A"	1172	1120	0.27
34	A"	933	892	2.35
35	A"	796	760	3.49
36	A"	241	230	0.05
37	A"	225	215	5.05
38	A"	114	109	4.59
39	A"	101	97	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.399	0.486	0.000
O2	-1.248	-0.370	0.000
C3	0.000	0.349	0.000
C4	1.126	-0.666	0.000
C5	2.503	-0.004	0.000
H6	-3.273	-0.167	0.000
H7	-2.426	1.128	0.893
H8	-2.426	1.128	-0.893
H9	0.062	1.000	0.889
H10	0.062	1.000	-0.889
H11	1.011	-1.311	-0.880
H12	1.011	-1.311	0.880
H13	2.642	0.628	0.886
H14	2.642	0.628	-0.886
H15	3.300	-0.754	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4353	2.4032	3.7093	4.9267	1.0904	1.0998	1.0998	2.6664	2.6664	3.9538	3.9538	5.1200	5.1200	5.8328
O2	1.4353		1.4406	2.3925	3.7687	2.0349	2.1047	2.1047	2.0935	2.0935	2.5998	2.5998	4.1121	4.1121	4.5641
C3	2.4032	1.4406		1.5166	2.5277	3.3130	2.6996	2.6996	1.1034	1.1034	2.1335	2.1335	2.8000	2.8000	3.4796
C4	3.7093	2.3925	1.5166		1.5278	4.4271	4.0784	4.0784	2.1680	2.1680	1.0966	1.0966	2.1809	2.1809	2.1756
C5	4.9267	3.7687	2.5277	1.5278		5.7778	5.1351	5.1351	2.7853	2.7853	2.1702	2.1702	1.0967	1.0967	1.0946
H6	1.0904	2.0349	3.3130	4.4271	5.7778		1.7862	1.7862	3.6424	3.6424	4.5198	4.5198	6.0326	6.0326	6.5988
H7	1.0998	2.1047	2.6996	4.0784	5.1351	1.7862		1.7860	2.4905	3.0626	4.5715	4.2139	5.0919	5.3936	6.0928
H8	1.0998	2.1047	2.6996	4.0784	5.1351	1.7862	1.7860		3.0626	2.4905	4.2139	4.5715	5.3936	5.0919	6.0928
H9	2.6664	2.0935	1.1034	2.1680	2.7853	3.6424	2.4905	3.0626		1.7787	3.0609	2.4981	2.6067	3.1536	3.7886
H10	2.6664	2.0935	1.1034	2.1680	2.7853	3.6424	3.0626	2.4905	1.7787		2.4981	3.0609	3.1536	2.6067	3.7886
H11	3.9538	2.5998	2.1335	1.0966	2.1702	4.5198	4.5715	4.2139	3.0609	2.4981		1.7591	3.0881	2.5339	2.5151
H12	3.9538	2.5998	2.1335	1.0966	2.1702	4.5198	4.2139	4.5715	2.4981	3.0609	1.7591		2.5339	3.0881	2.5151
H13	5.1200	4.1121	2.8000	2.1809	1.0967	6.0326	5.0919	5.3936	2.6067	3.1536	3.0881	2.5339		1.7712	1.7685
H14	5.1200	4.1121	2.8000	2.1809	1.0967	6.0326	5.3936	5.0919	3.1536	2.6067	2.5339	3.0881	1.7712		1.7685
H15	5.8328	4.5641	3.4796	2.1756	1.0946	6.5988	6.0928	6.0928	3.7886	3.7886	2.5151	2.5151	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.365	O2	C1	H6	106.553
O2	C1	H7	111.558	O2	C1	H8	111.558
O2	C3	C4	107.976	O2	C3	H9	110.046
O2	C3	H10	110.046	C3	C4	C5	112.251
C3	C4	H11	108.385	C3	C4	H12	108.385
C4	C3	H9	110.689	C4	C3	H10	110.689
C4	C5	H13	111.334	C4	C5	H14	111.334
C4	C5	H15	111.039	C5	C4	H11	110.488
C5	C4	H12	110.488	H6	C1	H7	109.274
H6	C1	H8	109.274	H7	C1	H8	108.573
H9	C3	H10	107.405	H11	C4	H12	106.649
H13	C5	H14	107.710	H13	C5	H15	107.621
H14	C5	H15	107.621

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	-0.228
2	O	-0.540
3	C	-0.044
4	C	-0.323
5	C	-0.505
6	H	0.187
7	H	0.152
8	H	0.152
9	H	0.145
10	H	0.145
11	H	0.180
12	H	0.180
13	H	0.163
14	H	0.163
15	H	0.171

	x	y	z	Total
	0.156	1.493	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	8.414	-0.246	0.000
y	-0.246	6.403	0.000
z	0.000	0.000	6.249

<r²>	183.213
(<r²>)^1/2	13.536

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)