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	hartrees
Energy at 0K	-232.512234
Energy at 298.15K
HF Energy	-233.681220
Nuclear repulsion energy	187.906904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3010	31.18
2	A'	3108	2992	37.02
3	A'	3044	2931	30.17
4	A'	3032	2919	32.43
5	A'	2977	2866	90.73
6	A'	2950	2840	46.73
7	A'	1530	1473	3.29
8	A'	1512	1456	6.02
9	A'	1506	1449	6.74
10	A'	1499	1443	3.34
11	A'	1480	1425	0.13
12	A'	1429	1376	20.84
13	A'	1419	1367	1.07
14	A'	1337	1287	3.78
15	A'	1228	1182	34.59
16	A'	1160	1117	145.06
17	A'	1125	1083	22.13
18	A'	1051	1012	3.28
19	A'	972	936	26.94
20	A'	908	874	5.88
21	A'	435	418	0.60
22	A'	407	391	3.35
23	A'	192	185	1.53
24	A"	3101	2986	70.16
25	A"	3077	2962	1.79
26	A"	3022	2910	65.01
27	A"	2979	2868	64.62
28	A"	1506	1450	8.32
29	A"	1491	1435	7.41
30	A"	1316	1267	0.25
31	A"	1270	1222	1.90
32	A"	1196	1151	6.22
33	A"	1169	1125	0.30
34	A"	904	871	1.74
35	A"	767	739	1.24
36	A"	237	228	1.96
37	A"	232	223	2.22
38	A"	112	108	3.18
39	A"	103	100	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.348	0.619	0.000
O2	-1.271	-0.298	0.000
C3	0.000	0.334	0.000
C4	1.087	-0.733	0.000
C5	2.497	-0.131	0.000
H6	-3.271	0.035	0.000
H7	-2.331	1.262	0.894
H8	-2.331	1.262	-0.894
H9	0.098	0.982	0.889
H10	0.098	0.982	-0.889
H11	0.948	-1.373	-0.880
H12	0.948	-1.373	0.880
H13	2.667	0.493	0.885
H14	2.667	0.493	-0.885
H15	3.259	-0.917	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4140	2.3651	3.6915	4.9028	1.0926	1.1017	1.1017	2.6276	2.6276	3.9498	3.9498	5.0938	5.0938	5.8134
O2	1.4140		1.4197	2.3983	3.7721	2.0273	2.0870	2.0870	2.0743	2.0743	2.6179	2.6179	4.1132	4.1132	4.5723
C3	2.3651	1.4197		1.5233	2.5401	3.2848	2.6633	2.6633	1.1044	1.1044	2.1412	2.1412	2.8144	2.8144	3.4909
C4	3.6915	2.3983	1.5233		1.5330	4.4254	4.0574	4.0574	2.1701	2.1701	1.0966	1.0966	2.1869	2.1869	2.1794
C5	4.9028	3.7721	2.5401	1.5330		5.7707	5.1038	5.1038	2.7903	2.7903	2.1716	2.1716	1.0965	1.0965	1.0947
H6	1.0926	2.0273	3.2848	4.4254	5.7707		1.7863	1.7863	3.6109	3.6109	4.5336	4.5336	6.0211	6.0211	6.5990
H7	1.1017	2.0870	2.6633	4.0574	5.1038	1.7863		1.7881	2.4448	3.0260	4.5648	4.2061	5.0563	5.3602	6.0658
H8	1.1017	2.0870	2.6633	4.0574	5.1038	1.7863	1.7881		3.0260	2.4448	4.2061	4.5648	5.3602	5.0563	6.0658
H9	2.6276	2.0743	1.1044	2.1701	2.7903	3.6109	2.4448	3.0260		1.7783	3.0650	2.5031	2.6149	3.1600	3.7933
H10	2.6276	2.0743	1.1044	2.1701	2.7903	3.6109	3.0260	2.4448	1.7783		2.5031	3.0650	3.1600	2.6149	3.7933
H11	3.9498	2.6179	2.1412	1.0966	2.1716	4.5336	4.5648	4.2061	3.0650	2.5031		1.7595	3.0906	2.5371	2.5144
H12	3.9498	2.6179	2.1412	1.0966	2.1716	4.5336	4.2061	4.5648	2.5031	3.0650	1.7595		2.5371	3.0906	2.5144
H13	5.0938	4.1132	2.8144	2.1869	1.0965	6.0211	5.0563	5.3602	2.6149	3.1600	3.0906	2.5371		1.7702	1.7676
H14	5.0938	4.1132	2.8144	2.1869	1.0965	6.0211	5.3602	5.0563	3.1600	2.6149	2.5371	3.0906	1.7702		1.7676
H15	5.8134	4.5723	3.4909	2.1794	1.0947	6.5990	6.0658	6.0658	3.7933	3.7933	2.5144	2.5144	1.7676	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.158	O2	C1	H6	107.262
O2	C1	H7	111.515	O2	C1	H8	111.515
O2	C3	C4	109.111	O2	C3	H9	109.905
O2	C3	H10	109.905	C3	C4	C5	112.428
C3	C4	H11	108.531	C3	C4	H12	108.531
C4	C3	H9	110.335	C4	C3	H10	110.335
C4	C5	H13	111.464	C4	C5	H14	111.464
C4	C5	H15	110.976	C5	C4	H11	110.237
C5	C4	H12	110.237	H6	C1	H7	108.995
H6	C1	H8	108.995	H7	C1	H8	108.500
H9	C3	H10	107.234	H11	C4	H12	106.687
H13	C5	H14	107.651	H13	C5	H15	107.546
H14	C5	H15	107.546

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.142
2	O	-0.339
3	C	-0.216
4	C	-0.116
5	C	-0.547
6	H	0.144
7	H	0.123
8	H	0.123
9	H	0.115
10	H	0.115
11	H	0.151
12	H	0.151
13	H	0.144
14	H	0.144
15	H	0.149

	x	y	z	Total
	0.273	1.214	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	9.473	-0.336	0.000
y	-0.336	7.554	0.000
z	0.000	0.000	7.114

<r²>	182.965
(<r²>)^1/2	13.526

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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