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	hartrees
Energy at 0K	-232.542823
Energy at 298.15K
HF Energy	-233.657918
Nuclear repulsion energy	188.163640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3000	36.67
2	A'	3118	2987	36.46
3	A'	3053	2924	32.17
4	A'	3044	2916	23.59
5	A'	2984	2858	79.76
6	A'	2954	2830	40.67
7	A'	1562	1496	1.03
8	A'	1540	1475	6.76
9	A'	1534	1469	5.89
10	A'	1523	1459	1.97
11	A'	1505	1442	1.38
12	A'	1450	1389	27.18
13	A'	1442	1381	1.39
14	A'	1354	1297	6.46
15	A'	1243	1191	39.85
16	A'	1175	1126	143.49
17	A'	1138	1090	14.35
18	A'	1060	1016	2.72
19	A'	987	946	23.98
20	A'	916	877	5.62
21	A'	439	420	0.59
22	A'	408	391	2.87
23	A'	193	185	1.37
24	A"	3111	2980	69.65
25	A"	3084	2955	4.04
26	A"	3023	2896	73.30
27	A"	2979	2854	68.71
28	A"	1531	1467	6.25
29	A"	1515	1451	4.66
30	A"	1331	1275	0.10
31	A"	1284	1230	1.75
32	A"	1215	1164	5.29
33	A"	1183	1133	0.20
34	A"	914	875	1.95
35	A"	775	743	1.51
36	A"	243	232	3.43
37	A"	238	228	0.08
38	A"	117	112	2.26
39	A"	104	100	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	0.639	0.000
O2	-1.271	-0.286	0.000
C3	0.000	0.337	0.000
C4	1.076	-0.741	0.000
C5	2.493	-0.159	0.000
H6	-3.265	0.066	0.000
H7	-2.315	1.287	0.893
H8	-2.315	1.287	-0.893
H9	0.108	0.987	0.888
H10	0.108	0.987	-0.888
H11	0.927	-1.380	-0.880
H12	0.927	-1.380	0.880
H13	2.670	0.464	0.885
H14	2.670	0.464	-0.885
H15	3.245	-0.955	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4093	2.3535	3.6790	4.8923	1.0936	1.1029	1.1029	2.6216	2.6216	3.9352	3.9352	5.0844	5.0844	5.8023
O2	1.4093		1.4153	2.3907	3.7656	2.0247	2.0879	2.0879	2.0759	2.0759	2.6080	2.6080	4.1077	4.1077	4.5650
C3	2.3535	1.4153		1.5236	2.5416	3.2762	2.6565	2.6565	1.1054	1.1054	2.1406	2.1406	2.8154	2.8154	3.4928
C4	3.6790	2.3907	1.5236		1.5317	4.4152	4.0507	4.0507	2.1709	2.1709	1.0971	1.0971	2.1856	2.1856	2.1793
C5	4.8923	3.7656	2.5416	1.5317		5.7619	5.0989	5.0989	2.7907	2.7907	2.1715	2.1715	1.0970	1.0970	1.0953
H6	1.0936	2.0247	3.2762	4.4152	5.7619		1.7864	1.7864	3.6075	3.6075	4.5205	4.5205	6.0134	6.0134	6.5892
H7	1.1029	2.0879	2.6565	4.0507	5.0989	1.7864		1.7852	2.4413	3.0215	4.5565	4.1978	5.0519	5.3556	6.0608
H8	1.1029	2.0879	2.6565	4.0507	5.0989	1.7864	1.7852		3.0215	2.4413	4.1978	4.5565	5.3556	5.0519	6.0608
H9	2.6216	2.0759	1.1054	2.1709	2.7907	3.6075	2.4413	3.0215		1.7752	3.0655	2.5048	2.6145	3.1588	3.7947
H10	2.6216	2.0759	1.1054	2.1709	2.7907	3.6075	3.0215	2.4413	1.7752		2.5048	3.0655	3.1588	2.6145	3.7947
H11	3.9352	2.6080	2.1406	1.0971	2.1715	4.5205	4.5565	4.1978	3.0655	2.5048		1.7592	3.0906	2.5372	2.5152
H12	3.9352	2.6080	2.1406	1.0971	2.1715	4.5205	4.1978	4.5565	2.5048	3.0655	1.7592		2.5372	3.0906	2.5152
H13	5.0844	4.1077	2.8154	2.1856	1.0970	6.0134	5.0519	5.3556	2.6145	3.1588	3.0906	2.5372		1.7704	1.7689
H14	5.0844	4.1077	2.8154	2.1856	1.0970	6.0134	5.3556	5.0519	3.1588	2.6145	2.5372	3.0906	1.7704		1.7689
H15	5.8023	4.5650	3.4928	2.1793	1.0953	6.5892	6.0608	6.0608	3.7947	3.7947	2.5152	2.5152	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.858	O2	C1	H6	107.316
O2	C1	H7	111.850	O2	C1	H8	111.850
O2	C3	C4	108.811	O2	C3	H9	110.278
O2	C3	H10	110.278	C3	C4	C5	112.580
C3	C4	H11	108.431	C3	C4	H12	108.431
C4	C3	H9	110.318	C4	C3	H10	110.318
C4	C5	H13	111.424	C4	C5	H14	111.424
C4	C5	H15	111.029	C5	C4	H11	110.297
C5	C4	H12	110.297	H6	C1	H7	108.841
H6	C1	H8	108.841	H7	C1	H8	108.068
H9	C3	H10	106.830	H11	C4	H12	106.597
H13	C5	H14	107.600	H13	C5	H15	107.584
H14	C5	H15	107.584

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

using model chemistry: B3LYPultrafine/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	-0.190
2	O	-0.461
3	C	0.001
4	C	-0.264
5	C	-0.452
6	H	0.156
7	H	0.127
8	H	0.127
9	H	0.112
10	H	0.112
11	H	0.147
12	H	0.147
13	H	0.144
14	H	0.144
15	H	0.149

	x	y	z	Total
	0.220	1.060	0.000	1.082
CHELPG
AIM
ESP

	x	y	z
x	8.487	-0.384	0.000
y	-0.384	6.529	0.000
z	0.000	0.000	6.367

<r²>	181.877
(<r²>)^1/2	13.486

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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