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	hartrees
Energy at 0K	-230.721005
Energy at 298.15K
HF Energy	-44.531374
Nuclear repulsion energy	107.804253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3031	41.12
2	A'	3072	2994	61.51
3	A'	3008	2931	29.07
4	A'	2980	2904	50.75
5	A'	2942	2867	103.52
6	A'	2923	2848	46.35
7	A'	1540	1501	7.45
8	A'	1527	1488	2.86
9	A'	1517	1479	0.06
10	A'	1509	1470	13.22
11	A'	1475	1437	0.19
12	A'	1435	1398	11.50
13	A'	1418	1382	10.91
14	A'	1344	1310	2.49
15	A'	1201	1170	15.31
16	A'	1136	1107	16.69
17	A'	1089	1062	133.77
18	A'	1052	1026	1.95
19	A'	924	900	6.79
20	A'	893	871	19.08
21	A'	414	404	1.02
22	A'	394	384	3.38
23	A'	184	180	2.41
24	A"	3075	2996	116.83
25	A"	3044	2967	0.27
26	A"	3011	2934	95.03
27	A"	2970	2895	63.07
28	A"	1524	1485	8.69
29	A"	1496	1458	7.96
30	A"	1311	1278	0.01
31	A"	1260	1228	0.96
32	A"	1184	1153	5.15
33	A"	1143	1114	0.59
34	A"	905	882	1.87
35	A"	775	755	2.23
36	A"	231	225	0.16
37	A"	214	208	4.99
38	A"	104	101	5.02
39	A"	96	94	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.441	0.483	0.000
O2	-1.267	-0.382	0.000
C3	0.000	0.355	0.000
C4	1.148	-0.669	0.000
C5	2.542	0.010	0.000
H6	-3.314	-0.176	0.000
H7	-2.466	1.124	0.898
H8	-2.466	1.124	-0.898
H9	0.052	1.002	0.895
H10	0.052	1.002	-0.895
H11	1.040	-1.315	-0.882
H12	1.040	-1.315	0.882
H13	2.681	0.642	0.888
H14	2.681	0.642	-0.888
H15	3.341	-0.744	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4584	2.4444	3.7699	5.0059	1.0936	1.1032	1.1032	2.6997	2.6997	4.0159	4.0159	5.2009	5.2009	5.9107
O2	1.4584		1.4662	2.4327	3.8299	2.0568	2.1239	2.1239	2.1121	2.1121	2.6402	2.6402	4.1748	4.1748	4.6224
C3	2.4444	1.4662		1.5386	2.5657	3.3560	2.7347	2.7347	1.1061	1.1061	2.1556	2.1556	2.8389	2.8389	3.5169
C4	3.7699	2.4327	1.5386		1.5506	4.4893	4.1333	4.1333	2.1901	2.1901	1.0986	1.0986	2.2043	2.2043	2.1938
C5	5.0059	3.8299	2.5657	1.5506		5.8591	5.2088	5.2088	2.8261	2.8261	2.1887	2.1887	1.0996	1.0996	1.0978
H6	1.0936	2.0568	3.3560	4.4893	5.8591		1.7926	1.7926	3.6771	3.6771	4.5857	4.5857	6.1152	6.1152	6.6789
H7	1.1032	2.1239	2.7347	4.1333	5.2088	1.7926		1.7961	2.5214	3.0940	4.6266	4.2703	5.1694	5.4694	6.1655
H8	1.1032	2.1239	2.7347	4.1333	5.2088	1.7926	1.7961		3.0940	2.5214	4.2703	4.6266	5.4694	5.1694	6.1655
H9	2.6997	2.1121	1.1061	2.1901	2.8261	3.6771	2.5214	3.0940		1.7901	3.0827	2.5187	2.6530	3.1968	3.8294
H10	2.6997	2.1121	1.1061	2.1901	2.8261	3.6771	3.0940	2.5214	1.7901		2.5187	3.0827	3.1968	2.6530	3.8294
H11	4.0159	2.6402	2.1556	1.0986	2.1887	4.5857	4.6266	4.2703	3.0827	2.5187		1.7648	3.1081	2.5543	2.5298
H12	4.0159	2.6402	2.1556	1.0986	2.1887	4.5857	4.2703	4.6266	2.5187	3.0827	1.7648		2.5543	3.1081	2.5298
H13	5.2009	4.1748	2.8389	2.2043	1.0996	6.1152	5.1694	5.4694	2.6530	3.1968	3.1081	2.5543		1.7768	1.7739
H14	5.2009	4.1748	2.8389	2.2043	1.0996	6.1152	5.4694	5.1694	3.1968	2.6530	2.5543	3.1081	1.7768		1.7739
H15	5.9107	4.6224	3.5169	2.1938	1.0978	6.6789	6.1655	6.1655	3.8294	3.8294	2.5298	2.5298	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.405	O2	C1	H6	106.528
O2	C1	H7	111.266	O2	C1	H8	111.266
O2	C3	C4	108.092	O2	C3	H9	109.597
O2	C3	H10	109.597	C3	C4	C5	112.311
C3	C4	H11	108.496	C3	C4	H12	108.496
C4	C3	H9	110.752	C4	C3	H10	110.752
C4	C5	H13	111.426	C4	C5	H14	111.426
C4	C5	H15	110.701	C5	C4	H11	110.248
C5	C4	H12	110.248	H6	C1	H7	109.373
H6	C1	H8	109.373	H7	C1	H8	108.983
H9	C3	H10	108.044	H11	C4	H12	106.867
H13	C5	H14	107.796	H13	C5	H15	107.659
H14	C5	H15	107.659

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

using model chemistry: B3LYP/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	-0.298
2	O	-0.270
3	C	-0.141
4	C	-0.181
5	C	-0.482
6	H	0.170
7	H	0.132
8	H	0.132
9	H	0.109
10	H	0.109
11	H	0.143
12	H	0.143
13	H	0.140
14	H	0.140
15	H	0.154

	x	y	z	Total
	0.149	1.551	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	9.471	-0.255	0.000
y	-0.255	7.255	0.000
z	0.000	0.000	7.024

<r²>	155.795
(<r²>)^1/2	12.482

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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