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	hartrees
Energy at 0K	-233.019081
Energy at 298.15K
HF Energy	-233.583750
Nuclear repulsion energy	188.968493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3002	35.46
2	A'	3156	2994	33.27
3	A'	3086	2927	25.98
4	A'	3069	2911	27.54
5	A'	3002	2848	75.34
6	A'	2972	2819	42.97
7	A'	1560	1480	1.60
8	A'	1537	1458	10.17
9	A'	1533	1454	4.37
10	A'	1522	1443	1.04
11	A'	1517	1439	2.64
12	A'	1458	1383	25.90
13	A'	1452	1377	4.18
14	A'	1355	1286	3.73
15	A'	1265	1200	76.01
16	A'	1216	1153	115.58
17	A'	1152	1093	6.05
18	A'	1080	1025	4.45
19	A'	1021	968	23.76
20	A'	930	882	6.22
21	A'	452	429	0.58
22	A'	420	398	3.17
23	A'	200	189	1.51
24	A"	3147	2985	64.86
25	A"	3124	2963	0.78
26	A"	3051	2893	68.39
27	A"	3003	2848	74.76
28	A"	1539	1459	7.90
29	A"	1525	1447	6.61
30	A"	1334	1266	0.27
31	A"	1291	1225	2.27
32	A"	1218	1155	5.36
33	A"	1189	1128	0.01
34	A"	912	865	2.24
35	A"	765	726	1.47
36	A"	248	236	4.35
37	A"	219	207	0.02
38	A"	96	91	0.04
39	A"	71	67	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.664	0.000
O2	-1.269	-0.274	0.000
C3	0.000	0.330	0.000
C4	1.063	-0.755	0.000
C5	2.477	-0.177	0.000
H6	-3.251	0.109	0.000
H7	-2.277	1.310	0.892
H8	-2.277	1.310	-0.892
H9	0.116	0.978	0.887
H10	0.116	0.978	-0.887
H11	0.910	-1.390	-0.880
H12	0.910	-1.390	0.880
H13	2.652	0.445	0.885
H14	2.652	0.445	-0.885
H15	3.226	-0.974	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4008	2.3337	3.6589	4.8596	1.0924	1.1022	1.1022	2.6024	2.6024	3.9196	3.9196	5.0444	5.0444	5.7733
O2	1.4008		1.4060	2.3812	3.7472	2.0183	2.0788	2.0788	2.0679	2.0679	2.6022	2.6022	4.0835	4.0835	4.5499
C3	2.3337	1.4060		1.5191	2.5280	3.2585	2.6345	2.6345	1.1049	1.1049	2.1362	2.1362	2.7978	2.7978	3.4800
C4	3.6589	2.3812	1.5191		1.5273	4.3994	4.0268	4.0268	2.1651	2.1651	1.0958	1.0958	2.1791	2.1791	2.1747
C5	4.8596	3.7472	2.5280	1.5273		5.7346	5.0600	5.0600	2.7736	2.7736	2.1675	2.1675	1.0961	1.0961	1.0940
H6	1.0924	2.0183	3.2585	4.3994	5.7346		1.7852	1.7852	3.5891	3.5891	4.5100	4.5100	5.9780	5.9780	6.5673
H7	1.1022	2.0788	2.6345	4.0268	5.0600	1.7852		1.7844	2.4162	3.0009	4.5379	4.1775	5.0039	5.3102	6.0249
H8	1.1022	2.0788	2.6345	4.0268	5.0600	1.7852	1.7844		3.0009	2.4162	4.1775	4.5379	5.3102	5.0039	6.0249
H9	2.6024	2.0679	1.1049	2.1651	2.7736	3.5891	2.4162	3.0009		1.7749	3.0600	2.4979	2.5907	3.1391	3.7776
H10	2.6024	2.0679	1.1049	2.1651	2.7736	3.5891	3.0009	2.4162	1.7749		2.4979	3.0600	3.1391	2.5907	3.7776
H11	3.9196	2.6022	2.1362	1.0958	2.1675	4.5100	4.5379	4.1775	3.0600	2.4979		1.7599	3.0846	2.5296	2.5122
H12	3.9196	2.6022	2.1362	1.0958	2.1675	4.5100	4.1775	4.5379	2.4979	3.0600	1.7599		2.5296	3.0846	2.5122
H13	5.0444	4.0835	2.7978	2.1791	1.0961	5.9780	5.0039	5.3102	2.5907	3.1391	3.0846	2.5296		1.7705	1.7683
H14	5.0444	4.0835	2.7978	2.1791	1.0961	5.9780	5.3102	5.0039	3.1391	2.5907	2.5296	3.0846	1.7705		1.7683
H15	5.7733	4.5499	3.4800	2.1747	1.0940	6.5673	6.0249	6.0249	3.7776	3.7776	2.5122	2.5122	1.7683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.497	O2	C1	H6	107.453
O2	C1	H7	111.751	O2	C1	H8	111.751
O2	C3	C4	108.930	O2	C3	H9	110.315
O2	C3	H10	110.315	C3	C4	C5	112.161
C3	C4	H11	108.474	C3	C4	H12	108.474
C4	C3	H9	110.200	C4	C3	H10	110.200
C4	C5	H13	111.261	C4	C5	H14	111.261
C4	C5	H15	111.040	C5	C4	H11	110.358
C5	C4	H12	110.358	H6	C1	H7	108.865
H6	C1	H8	108.865	H7	C1	H8	108.089
H9	C3	H10	106.869	H11	C4	H12	106.842
H13	C5	H14	107.732	H13	C5	H15	107.687
H14	C5	H15	107.687

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

using model chemistry: wB97X-D/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	-0.235
2	O	-0.473
3	C	-0.026
4	C	-0.315
5	C	-0.507
6	H	0.178
7	H	0.142
8	H	0.142
9	H	0.129
10	H	0.129
11	H	0.170
12	H	0.170
13	H	0.162
14	H	0.162
15	H	0.171

	x	y	z	Total
	0.232	1.097	0.000	1.121
CHELPG
AIM
ESP

	x	y	z
x	8.266	-0.362	0.000
y	-0.362	6.526	0.000
z	0.000	0.000	6.415

<r²>	179.987
(<r²>)^1/2	13.416

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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