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	hartrees
Energy at 0K	-233.606042
Energy at 298.15K
HF Energy	-232.300122
Nuclear repulsion energy	186.678493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3010	27.36
2	A'	3130	3003	27.43
3	A'	3078	2953	17.06
4	A'	3051	2927	22.03
5	A'	2992	2871	63.40
6	A'	2974	2854	29.74
7	A'	1586	1522	1.51
8	A'	1569	1506	16.23
9	A'	1562	1499	3.33
10	A'	1548	1486	4.33
11	A'	1507	1446	0.69
12	A'	1459	1400	15.47
13	A'	1423	1365	15.61
14	A'	1359	1304	0.50
15	A'	1211	1162	17.18
16	A'	1145	1098	9.85
17	A'	1115	1069	110.76
18	A'	1048	1006	0.30
19	A'	942	904	5.89
20	A'	913	876	18.31
21	A'	427	410	1.31
22	A'	405	389	3.25
23	A'	185	177	2.52
24	A"	3136	3008	49.35
25	A"	3106	2980	1.34
26	A"	3034	2910	66.95
27	A"	3006	2884	58.62
28	A"	1563	1499	11.02
29	A"	1546	1484	8.68
30	A"	1351	1296	0.05
31	A"	1288	1236	0.82
32	A"	1202	1153	1.86
33	A"	1160	1113	0.04
34	A"	939	900	2.51
35	A"	795	762	4.61
36	A"	246	236	1.75
37	A"	241	231	2.28
38	A"	121	116	4.08
39	A"	102	98	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.391	0.516	0.000
O2	-1.254	-0.380	0.000
C3	0.000	0.352	0.000
C4	1.121	-0.684	0.000
C5	2.505	-0.015	0.000
H6	-3.282	-0.118	0.000
H7	-2.409	1.162	0.892
H8	-2.409	1.162	-0.892
H9	0.078	0.999	0.891
H10	0.078	0.999	-0.891
H11	0.999	-1.320	-0.885
H12	0.999	-1.320	0.885
H13	2.633	0.616	0.889
H14	2.633	0.616	-0.889
H15	3.302	-0.767	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4481	2.3970	3.7117	4.9249	1.0931	1.1019	1.1019	2.6693	2.6693	3.9556	3.9556	5.1034	5.1034	5.8359
O2	1.4481		1.4519	2.3942	3.7762	2.0454	2.1237	2.1237	2.1140	2.1140	2.5961	2.5961	4.1095	4.1095	4.5718
C3	2.3970	1.4519		1.5265	2.5316	3.3156	2.6937	2.6937	1.1039	1.1039	2.1392	2.1392	2.7914	2.7914	3.4864
C4	3.7117	2.3942	1.5265		1.5367	4.4395	4.0825	4.0825	2.1712	2.1712	1.0963	1.0963	2.1826	2.1826	2.1821
C5	4.9249	3.7762	2.5316	1.5367		5.7879	5.1313	5.1313	2.7772	2.7772	2.1799	2.1799	1.0973	1.0973	1.0958
H6	1.0931	2.0454	3.3156	4.4395	5.7879		1.7880	1.7880	3.6512	3.6512	4.5338	4.5338	6.0264	6.0264	6.6158
H7	1.1019	2.1237	2.6937	4.0825	5.1313	1.7880		1.7843	2.4924	3.0647	4.5753	4.2162	5.0718	5.3754	6.0937
H8	1.1019	2.1237	2.6937	4.0825	5.1313	1.7880	1.7843		3.0647	2.4924	4.2162	4.5753	5.3754	5.0718	6.0937
H9	2.6693	2.1140	1.1039	2.1712	2.7772	3.6512	2.4924	3.0647		1.7823	3.0625	2.4951	2.5838	3.1375	3.7825
H10	2.6693	2.1140	1.1039	2.1712	2.7772	3.6512	3.0647	2.4924	1.7823		2.4951	3.0625	3.1375	2.5838	3.7825
H11	3.9556	2.5961	2.1392	1.0963	2.1799	4.5338	4.5753	4.2162	3.0625	2.4951		1.7690	3.0920	2.5329	2.5279
H12	3.9556	2.5961	2.1392	1.0963	2.1799	4.5338	4.2162	4.5753	2.4951	3.0625	1.7690		2.5329	3.0920	2.5279
H13	5.1034	4.1095	2.7914	2.1826	1.0973	6.0264	5.0718	5.3754	2.5838	3.1375	3.0920	2.5329		1.7775	1.7746
H14	5.1034	4.1095	2.7914	2.1826	1.0973	6.0264	5.3754	5.0718	3.1375	2.5838	2.5329	3.0920	1.7775		1.7746
H15	5.8359	4.5718	3.4864	2.1821	1.0958	6.6158	6.0937	6.0937	3.7825	3.7825	2.5279	2.5279	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.492	O2	C1	H6	106.357
O2	C1	H7	112.064	O2	C1	H8	112.064
O2	C3	C4	106.971	O2	C3	H9	110.882
O2	C3	H10	110.882	C3	C4	C5	111.475
C3	C4	H11	108.174	C3	C4	H12	108.174
C4	C3	H9	110.232	C4	C3	H10	110.232
C4	C5	H13	110.810	C4	C5	H14	110.810
C4	C5	H15	110.871	C5	C4	H11	110.657
C5	C4	H12	110.657	H6	C1	H7	109.084
H6	C1	H8	109.084	H7	C1	H8	108.117
H9	C3	H10	107.665	H11	C4	H12	107.568
H13	C5	H14	108.174	H13	C5	H15	108.031
H14	C5	H15	108.031

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

using model chemistry: B3PW91/3-21G*

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	-0.366
2	O	-0.490
3	C	-0.132
4	C	-0.458
5	C	-0.627
6	H	0.225
7	H	0.190
8	H	0.190
9	H	0.189
10	H	0.189
11	H	0.229
12	H	0.229
13	H	0.208
14	H	0.208
15	H	0.217

	x	y	z	Total
	0.125	1.356	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	8.234	-0.288	0.000
y	-0.288	6.101	0.000
z	0.000	0.000	5.964

<r²>	183.396
(<r²>)^1/2	13.542

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

using model chemistry: B3PW91/3-21G*

States and conformations

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