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	hartrees
Energy at 0K	-233.205855
Energy at 298.15K	-233.197992
HF Energy	-233.405729
Nuclear repulsion energy	189.127950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3008	29.10
2	A'	3151	3007	31.35
3	A'	3074	2934	26.79
4	A'	3061	2921	23.45
5	A'	2995	2858	75.43
6	A'	2963	2828	42.78
7	A'	1543	1473	1.70
8	A'	1519	1450	10.56
9	A'	1514	1445	4.99
10	A'	1502	1434	1.62
11	A'	1491	1423	0.35
12	A'	1438	1373	23.80
13	A'	1424	1359	3.44
14	A'	1337	1276	3.36
15	A'	1248	1191	81.30
16	A'	1207	1152	109.57
17	A'	1141	1088	5.33
18	A'	1079	1030	3.50
19	A'	1017	970	23.27
20	A'	919	877	6.90
21	A'	444	423	0.65
22	A'	412	393	2.88
23	A'	194	185	1.42
24	A"	3143	2999	54.30
25	A"	3117	2974	3.57
26	A"	3046	2906	63.73
27	A"	2996	2859	68.74
28	A"	1512	1443	7.49
29	A"	1497	1429	6.30
30	A"	1320	1259	0.15
31	A"	1276	1217	2.21
32	A"	1208	1153	4.58
33	A"	1178	1125	0.07
34	A"	905	863	2.03
35	A"	769	734	2.12
36	A"	248	237	1.41
37	A"	242	231	2.16
38	A"	116	110	2.55
39	A"	106	102	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.660	0.000
O2	-1.267	-0.277	0.000
C3	0.000	0.330	0.000
C4	1.063	-0.750	0.000
C5	2.474	-0.176	0.000
H6	-3.251	0.107	0.000
H7	-2.279	1.308	0.891
H8	-2.279	1.308	-0.891
H9	0.116	0.980	0.887
H10	0.116	0.980	-0.887
H11	0.909	-1.387	-0.879
H12	0.909	-1.387	0.879
H13	2.651	0.446	0.884
H14	2.651	0.446	-0.884
H15	3.224	-0.971	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4001	2.3319	3.6546	4.8548	1.0927	1.1020	1.1020	2.6017	2.6017	3.9135	3.9135	5.0425	5.0425	5.7681
O2	1.4001		1.4052	2.3782	3.7426	2.0204	2.0802	2.0802	2.0689	2.0689	2.5969	2.5969	4.0818	4.0818	4.5450
C3	2.3319	1.4052		1.5160	2.5251	3.2588	2.6351	2.6351	1.1054	1.1054	2.1327	2.1327	2.7972	2.7972	3.4770
C4	3.6546	2.3782	1.5160		1.5231	4.3986	4.0250	4.0250	2.1627	2.1627	1.0959	1.0959	2.1762	2.1762	2.1723
C5	4.8548	3.7426	2.5251	1.5231		5.7319	5.0583	5.0583	2.7713	2.7713	2.1647	2.1647	1.0954	1.0954	1.0935
H6	1.0927	2.0204	3.2588	4.3986	5.7319		1.7832	1.7832	3.5900	3.5900	4.5071	4.5071	5.9779	5.9779	6.5644
H7	1.1020	2.0802	2.6351	4.0250	5.0583	1.7832		1.7819	2.4179	3.0009	4.5343	4.1747	5.0053	5.3106	6.0229
H8	1.1020	2.0802	2.6351	4.0250	5.0583	1.7832	1.7819		3.0009	2.4179	4.1747	4.5343	5.3106	5.0053	6.0229
H9	2.6017	2.0689	1.1054	2.1627	2.7713	3.5900	2.4179	3.0009		1.7730	3.0576	2.4966	2.5906	3.1378	3.7754
H10	2.6017	2.0689	1.1054	2.1627	2.7713	3.5900	3.0009	2.4179	1.7730		2.4966	3.0576	3.1378	2.5906	3.7754
H11	3.9135	2.5969	2.1327	1.0959	2.1647	4.5071	4.5343	4.1747	3.0576	2.4966		1.7574	3.0826	2.5290	2.5105
H12	3.9135	2.5969	2.1327	1.0959	2.1647	4.5071	4.1747	4.5343	2.4966	3.0576	1.7574		2.5290	3.0826	2.5105
H13	5.0425	4.0818	2.7972	2.1762	1.0954	5.9779	5.0053	5.3106	2.5906	3.1378	3.0826	2.5290		1.7677	1.7662
H14	5.0425	4.0818	2.7972	2.1762	1.0954	5.9779	5.3106	5.0053	3.1378	2.5906	2.5290	3.0826	1.7677		1.7662
H15	5.7681	4.5450	3.4770	2.1723	1.0935	6.5644	6.0229	6.0229	3.7754	3.7754	2.5105	2.5105	1.7662	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.449	O2	C1	H6	107.652
O2	C1	H7	111.924	O2	C1	H8	111.924
O2	C3	C4	108.941	O2	C3	H9	110.418
O2	C3	H10	110.418	C3	C4	C5	112.375
C3	C4	H11	108.408	C3	C4	H12	108.408
C4	C3	H9	110.201	C4	C3	H10	110.201
C4	C5	H13	111.369	C4	C5	H14	111.369
C4	C5	H15	111.174	C5	C4	H11	110.426
C5	C4	H12	110.426	H6	C1	H7	108.679
H6	C1	H8	108.679	H7	C1	H8	107.896
H9	C3	H10	106.649	H11	C4	H12	106.599
H13	C5	H14	107.576	H13	C5	H15	107.578
H14	C5	H15	107.578

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

using model chemistry: HSEh1PBE/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	-0.123
2	O	-0.484
3	C	0.048
4	C	-0.262
5	C	-0.401
6	H	0.138
7	H	0.109
8	H	0.109
9	H	0.098
10	H	0.098
11	H	0.138
12	H	0.138
13	H	0.130
14	H	0.130
15	H	0.135

	x	y	z
x	8.551	-0.399	0.000
y	-0.399	6.631	0.000
z	0.000	0.000	6.466

<r²>	179.764
(<r²>)^1/2	13.408

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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