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	hartrees
Energy at 0K	-232.583463
Energy at 298.15K
HF Energy	-233.685417
Nuclear repulsion energy	187.824261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3028	28.67
2	A'	3103	3011	34.95
3	A'	3042	2952	27.56
4	A'	3026	2937	30.08
5	A'	2970	2882	86.05
6	A'	2947	2860	42.70
7	A'	1500	1455	5.01
8	A'	1484	1440	2.62
9	A'	1474	1430	5.95
10	A'	1469	1425	3.31
11	A'	1451	1408	0.12
12	A'	1407	1365	14.68
13	A'	1393	1352	1.53
14	A'	1318	1279	3.52
15	A'	1216	1180	28.32
16	A'	1152	1118	142.92
17	A'	1116	1083	26.82
18	A'	1055	1023	2.79
19	A'	971	942	23.66
20	A'	903	876	5.76
21	A'	436	423	0.57
22	A'	407	395	3.10
23	A'	193	187	1.29
24	A"	3097	3006	66.96
25	A"	3073	2982	0.64
26	A"	3016	2927	59.15
27	A"	2976	2888	58.29
28	A"	1474	1430	6.47
29	A"	1460	1416	7.28
30	A"	1302	1264	0.25
31	A"	1255	1218	1.52
32	A"	1182	1147	4.96
33	A"	1154	1119	0.46
34	A"	894	867	1.21
35	A"	757	735	1.30
36	A"	231	224	1.53
37	A"	223	216	1.76
38	A"	105	102	1.76
39	A"	103	100	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.344	0.624	0.000
O2	-1.273	-0.300	0.000
C3	0.000	0.332	0.000
C4	1.086	-0.734	0.000
C5	2.495	-0.132	0.000
H6	-3.275	0.044	0.000
H7	-2.321	1.269	0.897
H8	-2.321	1.269	-0.897
H9	0.096	0.982	0.892
H10	0.096	0.982	-0.892
H11	0.948	-1.375	-0.883
H12	0.948	-1.375	0.883
H13	2.664	0.494	0.888
H14	2.664	0.494	-0.888
H15	3.258	-0.921	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4143	2.3623	3.6896	4.8976	1.0964	1.1054	1.1054	2.6227	2.6227	3.9515	3.9515	5.0881	5.0881	5.8117
O2	1.4143		1.4206	2.3989	3.7712	2.0313	2.0889	2.0889	2.0761	2.0761	2.6208	2.6208	4.1132	4.1132	4.5736
C3	2.3623	1.4206		1.5220	2.5375	3.2874	2.6588	2.6588	1.1078	1.1078	2.1429	2.1429	2.8131	2.8131	3.4911
C4	3.6896	2.3989	1.5220		1.5317	4.4301	4.0530	4.0530	2.1727	2.1727	1.0999	1.0999	2.1882	2.1882	2.1800
C5	4.8976	3.7712	2.5375	1.5317		5.7722	5.0947	5.0947	2.7909	2.7909	2.1721	2.1721	1.1002	1.1002	1.0984
H6	1.0964	2.0313	3.2874	4.4301	5.7722		1.7933	1.7933	3.6107	3.6107	4.5416	4.5416	6.0218	6.0218	6.6041
H7	1.1054	2.0889	2.6588	4.0530	5.0947	1.7933		1.7939	2.4338	3.0204	4.5657	4.2045	5.0446	5.3512	6.0605
H8	1.1054	2.0889	2.6588	4.0530	5.0947	1.7933	1.7939		3.0204	2.4338	4.2045	4.5657	5.3512	5.0446	6.0605
H9	2.6227	2.0761	1.1078	2.1727	2.7909	3.6107	2.4338	3.0204		1.7836	3.0710	2.5063	2.6138	3.1625	3.7970
H10	2.6227	2.0761	1.1078	2.1727	2.7909	3.6107	3.0204	2.4338	1.7836		2.5063	3.0710	3.1625	2.6138	3.7970
H11	3.9515	2.6208	2.1429	1.0999	2.1721	4.5416	4.5657	4.2045	3.0710	2.5063		1.7658	3.0950	2.5379	2.5146
H12	3.9515	2.6208	2.1429	1.0999	2.1721	4.5416	4.2045	4.5657	2.5063	3.0710	1.7658		2.5379	3.0950	2.5146
H13	5.0881	4.1132	2.8131	2.1882	1.1002	6.0218	5.0446	5.3512	2.6138	3.1625	3.0950	2.5379		1.7769	1.7741
H14	5.0881	4.1132	2.8131	2.1882	1.1002	6.0218	5.3512	5.0446	3.1625	2.6138	2.5379	3.0950	1.7769		1.7741
H15	5.8117	4.5736	3.4911	2.1800	1.0984	6.6041	6.0605	6.0605	3.7970	3.7970	2.5146	2.5146	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.879	O2	C1	H6	107.336
O2	C1	H7	111.413	O2	C1	H8	111.413
O2	C3	C4	109.173	O2	C3	H9	109.782
O2	C3	H10	109.782	C3	C4	C5	112.394
C3	C4	H11	108.565	C3	C4	H12	108.565
C4	C3	H9	110.429	C4	C3	H10	110.429
C4	C5	H13	111.431	C4	C5	H14	111.431
C4	C5	H15	110.889	C5	C4	H11	110.175
C5	C4	H12	110.175	H6	C1	H7	109.076
H6	C1	H8	109.076	H7	C1	H8	108.478
H9	C3	H10	107.226	H11	C4	H12	106.789
H13	C5	H14	107.713	H13	C5	H15	107.595
H14	C5	H15	107.595

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.115
2	O	-0.509
3	C	1.058
4	C	0.974
5	C	0.802
6	H	-0.456
7	H	-0.219
8	H	-0.219
9	H	-0.459
10	H	-0.459
11	H	-0.401
12	H	-0.401
13	H	-0.269
14	H	-0.269
15	H	-0.287

	x	y	z
x	10.586	-0.436	0.000
y	-0.436	8.317	0.000
z	0.000	0.000	7.792

<r²>	182.969
(<r²>)^1/2	13.527

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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