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	hartrees
Energy at 0K	-230.658332
Energy at 298.15K
HF Energy	-233.685412
Nuclear repulsion energy	187.826566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3029	28.63
2	A'	3104	3012	34.92
3	A'	3042	2952	27.60
4	A'	3027	2937	29.94
5	A'	2971	2883	85.40
6	A'	2947	2860	43.51
7	A'	1499	1455	5.04
8	A'	1483	1439	2.93
9	A'	1474	1430	5.94
10	A'	1468	1425	3.13
11	A'	1451	1408	0.07
12	A'	1406	1364	14.86
13	A'	1394	1352	1.43
14	A'	1317	1278	3.43
15	A'	1216	1180	27.87
16	A'	1152	1118	141.68
17	A'	1116	1083	28.08
18	A'	1055	1023	2.81
19	A'	971	942	23.68
20	A'	903	877	5.77
21	A'	436	424	0.56
22	A'	408	396	3.10
23	A'	194	189	1.30
24	A"	3098	3006	66.68
25	A"	3074	2983	0.86
26	A"	3017	2928	59.30
27	A"	2976	2888	58.18
28	A"	1475	1431	6.46
29	A"	1460	1417	7.30
30	A"	1301	1262	0.26
31	A"	1254	1217	1.57
32	A"	1182	1147	4.94
33	A"	1154	1120	0.42
34	A"	892	866	1.21
35	A"	756	733	1.29
36	A"	235	228	0.77
37	A"	223	216	2.64
38	A"	105	102	3.12
39	A"	104	101	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	0.626	0.000
O2	-1.273	-0.299	0.000
C3	0.000	0.331	0.000
C4	1.086	-0.735	0.000
C5	2.495	-0.133	0.000
H6	-3.275	0.047	0.000
H7	-2.319	1.271	0.897
H8	-2.319	1.271	-0.897
H9	0.096	0.981	0.892
H10	0.096	0.981	-0.892
H11	0.948	-1.376	-0.883
H12	0.948	-1.376	0.883
H13	2.664	0.493	0.888
H14	2.664	0.493	-0.888
H15	3.258	-0.923	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4144	2.3617	3.6894	4.8970	1.0964	1.1054	1.1054	2.6215	2.6215	3.9517	3.9517	5.0874	5.0874	5.8113
O2	1.4144		1.4207	2.3991	3.7715	2.0313	2.0889	2.0889	2.0761	2.0761	2.6212	2.6212	4.1134	4.1134	4.5738
C3	2.3617	1.4207		1.5218	2.5374	3.2870	2.6579	2.6579	1.1078	1.1078	2.1428	2.1428	2.8131	2.8131	3.4909
C4	3.6894	2.3991	1.5218		1.5317	4.4304	4.0523	4.0523	2.1727	2.1727	1.0999	1.0999	2.1882	2.1882	2.1800
C5	4.8970	3.7715	2.5374	1.5317		5.7722	5.0935	5.0935	2.7911	2.7911	2.1720	2.1720	1.1002	1.1002	1.0984
H6	1.0964	2.0313	3.2870	4.4304	5.7722		1.7934	1.7934	3.6097	3.6097	4.5424	4.5424	6.0216	6.0216	6.6043
H7	1.1054	2.0889	2.6579	4.0523	5.0935	1.7934		1.7939	2.4321	3.0190	4.5655	4.2042	5.0432	5.3499	6.0594
H8	1.1054	2.0889	2.6579	4.0523	5.0935	1.7934	1.7939		3.0190	2.4321	4.2042	4.5655	5.3499	5.0432	6.0594
H9	2.6215	2.0761	1.1078	2.1727	2.7911	3.6097	2.4321	3.0190		1.7835	3.0711	2.5064	2.6141	3.1627	3.7972
H10	2.6215	2.0761	1.1078	2.1727	2.7911	3.6097	3.0190	2.4321	1.7835		2.5064	3.0711	3.1627	2.6141	3.7972
H11	3.9517	2.6212	2.1428	1.0999	2.1720	4.5424	4.5655	4.2042	3.0711	2.5064		1.7659	3.0949	2.5379	2.5144
H12	3.9517	2.6212	2.1428	1.0999	2.1720	4.5424	4.2042	4.5655	2.5064	3.0711	1.7659		2.5379	3.0949	2.5144
H13	5.0874	4.1134	2.8131	2.1882	1.1002	6.0216	5.0432	5.3499	2.6141	3.1627	3.0949	2.5379		1.7769	1.7741
H14	5.0874	4.1134	2.8131	2.1882	1.1002	6.0216	5.3499	5.0432	3.1627	2.6141	2.5379	3.0949	1.7769		1.7741
H15	5.8113	4.5738	3.4909	2.1800	1.0984	6.6043	6.0594	6.0594	3.7972	3.7972	2.5144	2.5144	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.825	O2	C1	H6	107.332
O2	C1	H7	111.409	O2	C1	H8	111.409
O2	C3	C4	109.193	O2	C3	H9	109.765
O2	C3	H10	109.765	C3	C4	C5	112.398
C3	C4	H11	108.568	C3	C4	H12	108.568
C4	C3	H9	110.442	C4	C3	H10	110.442
C4	C5	H13	111.434	C4	C5	H14	111.434
C4	C5	H15	110.887	C5	C4	H11	110.168
C5	C4	H12	110.168	H6	C1	H7	109.083
H6	C1	H8	109.083	H7	C1	H8	108.476
H9	C3	H10	107.213	H11	C4	H12	106.791
H13	C5	H14	107.713	H13	C5	H15	107.593
H14	C5	H15	107.593

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

using model chemistry: B3LYP/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	-0.437	0.000
y	-0.437	8.318	0.000
z	0.000	0.000	7.792

<r²>	182.954
(<r²>)^1/2	13.526

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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