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	hartrees
Energy at 0K	-233.231146
Energy at 298.15K
HF Energy	-233.221947
Nuclear repulsion energy	188.733317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3008	30.35
2	A'	3132	2989	34.60
3	A'	3070	2930	26.20
4	A'	3055	2915	26.65
5	A'	3004	2867	77.10
6	A'	2976	2841	43.31
7	A'	1549	1478	2.49
8	A'	1527	1458	8.20
9	A'	1522	1453	5.77
10	A'	1512	1443	1.58
11	A'	1499	1431	0.24
12	A'	1450	1384	20.70
13	A'	1434	1369	1.33
14	A'	1356	1294	2.70
15	A'	1245	1188	26.74
16	A'	1166	1113	110.88
17	A'	1138	1086	54.01
18	A'	1065	1016	3.22
19	A'	980	935	25.05
20	A'	920	878	6.03
21	A'	440	420	0.49
22	A'	413	394	3.44
23	A'	195	186	1.47
24	A"	3128	2985	65.45
25	A"	3104	2962	0.41
26	A"	3052	2913	62.06
27	A"	3007	2870	59.79
28	A"	1519	1449	7.32
29	A"	1500	1432	6.48
30	A"	1330	1270	0.22
31	A"	1285	1226	1.66
32	A"	1213	1158	5.65
33	A"	1183	1129	0.34
34	A"	917	876	1.51
35	A"	781	745	0.89
36	A"	242	231	1.54
37	A"	233	222	2.45
38	A"	109	104	1.64
39	A"	101	97	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.634	0.000
O2	-1.270	-0.302	0.000
C3	0.000	0.326	0.000
C4	1.080	-0.738	0.000
C5	2.482	-0.133	0.000
H6	-3.259	0.071	0.000
H7	-2.298	1.273	0.890
H8	-2.298	1.273	-0.890
H9	0.101	0.969	0.886
H10	0.101	0.969	-0.886
H11	0.942	-1.372	-0.878
H12	0.942	-1.372	0.878
H13	2.645	0.490	0.882
H14	2.645	0.490	-0.882
H15	3.243	-0.912	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4121	2.3486	3.6737	4.8705	1.0875	1.0965	1.0965	2.6077	2.6077	3.9357	3.9357	5.0527	5.0527	5.7822
O2	1.4121		1.4167	2.3903	3.7557	2.0231	2.0807	2.0807	2.0690	2.0690	2.6100	2.6100	4.0904	4.0904	4.5549
C3	2.3486	1.4167		1.5154	2.5235	3.2688	2.6405	2.6405	1.0996	1.0996	2.1306	2.1306	2.7927	2.7927	3.4715
C4	3.6737	2.3903	1.5154		1.5267	4.4134	4.0309	4.0309	2.1576	2.1576	1.0914	1.0914	2.1755	2.1755	2.1706
C5	4.8705	3.7557	2.5235	1.5267		5.7440	5.0611	5.0611	2.7685	2.7685	2.1620	2.1620	1.0915	1.0915	1.0898
H6	1.0875	2.0231	3.2688	4.4134	5.7440		1.7779	1.7779	3.5892	3.5892	4.5280	4.5280	5.9838	5.9838	6.5762
H7	1.0965	2.0807	2.6405	4.0309	5.0611	1.7779		1.7798	2.4187	3.0005	4.5413	4.1832	5.0047	5.3091	6.0231
H8	1.0965	2.0807	2.6405	4.0309	5.0611	1.7779	1.7798		3.0005	2.4187	4.1832	4.5413	5.3091	5.0047	6.0231
H9	2.6077	2.0690	1.0996	2.1576	2.7685	3.5892	2.4187	3.0005		1.7716	3.0491	2.4875	2.5883	3.1342	3.7678
H10	2.6077	2.0690	1.0996	2.1576	2.7685	3.5892	3.0005	2.4187	1.7716		2.4875	3.0491	3.1342	2.5883	3.7678
H11	3.9357	2.6100	2.1306	1.0914	2.1620	4.5280	4.5413	4.1832	3.0491	2.4875		1.7553	3.0754	2.5224	2.5052
H12	3.9357	2.6100	2.1306	1.0914	2.1620	4.5280	4.1832	4.5413	2.4875	3.0491	1.7553		2.5224	3.0754	2.5052
H13	5.0527	4.0904	2.7927	2.1755	1.0915	5.9838	5.0047	5.3091	2.5883	3.1342	3.0754	2.5224		1.7635	1.7607
H14	5.0527	4.0904	2.7927	2.1755	1.0915	5.9838	5.3091	5.0047	3.1342	2.5883	2.5224	3.0754	1.7635		1.7607
H15	5.7822	4.5549	3.4715	2.1706	1.0898	6.5762	6.0231	6.0231	3.7678	3.7678	2.5052	2.5052	1.7607	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.249	O2	C1	H6	107.362
O2	C1	H7	111.466	O2	C1	H8	111.466
O2	C3	C4	109.169	O2	C3	H9	109.979
O2	C3	H10	109.979	C3	C4	C5	112.099
C3	C4	H11	108.538	C3	C4	H12	108.538
C4	C3	H9	110.185	C4	C3	H10	110.185
C4	C5	H13	111.298	C4	C5	H14	111.298
C4	C5	H15	111.013	C5	C4	H11	110.228
C5	C4	H12	110.228	H6	C1	H7	108.994
H6	C1	H8	108.994	H7	C1	H8	108.503
H9	C3	H10	107.326	H11	C4	H12	107.055
H13	C5	H14	107.769	H13	C5	H15	107.644
H14	C5	H15	107.644

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

using model chemistry: B2PLYP/TZVP

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	-0.160
2	O	-0.268
3	C	-0.064
4	C	-0.142
5	C	-0.344
6	H	0.123
7	H	0.089
8	H	0.089
9	H	0.074
10	H	0.074
11	H	0.104
12	H	0.104
13	H	0.101
14	H	0.101
15	H	0.121

	x	y	z	Total
	0.225	1.201	0.000	1.222
CHELPG
AIM
ESP

	x	y	z
x	9.344	-0.343	0.000
y	-0.343	7.418	0.000
z	0.000	0.000	7.193

<r²>	181.194
(<r²>)^1/2	13.461

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

using model chemistry: B2PLYP/TZVP

States and conformations

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