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	hartrees
Energy at 0K	-233.559645
Energy at 298.15K
HF Energy	-233.680405
Nuclear repulsion energy	189.505329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	27.61
2	A'	3125	3125	29.70
3	A'	3055	3055	26.59
4	A'	3045	3045	24.37
5	A'	2988	2988	78.34
6	A'	2958	2958	43.42
7	A'	1527	1527	6.20
8	A'	1508	1508	7.85
9	A'	1503	1503	5.34
10	A'	1493	1493	2.31
11	A'	1482	1482	0.00
12	A'	1427	1427	15.62
13	A'	1414	1414	1.70
14	A'	1335	1335	2.61
15	A'	1242	1242	52.77
16	A'	1193	1193	142.91
17	A'	1135	1135	7.71
18	A'	1072	1072	4.08
19	A'	1006	1006	23.52
20	A'	915	915	5.95
21	A'	440	440	0.72
22	A'	408	408	2.91
23	A'	193	193	1.33
24	A"	3117	3117	53.77
25	A"	3089	3089	3.25
26	A"	3034	3034	54.59
27	A"	2985	2985	54.79
28	A"	1503	1503	7.97
29	A"	1491	1491	8.36
30	A"	1317	1317	0.34
31	A"	1272	1272	2.07
32	A"	1200	1200	4.94
33	A"	1174	1174	0.09
34	A"	900	900	1.36
35	A"	760	760	1.82
36	A"	241	241	0.53
37	A"	230	230	2.78
38	A"	111	111	2.81
39	A"	103	103	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.651	0.000
O2	-1.267	-0.280	0.000
C3	0.000	0.323	0.000
C4	1.068	-0.747	0.000
C5	2.470	-0.159	0.000
H6	-3.248	0.098	0.000
H7	-2.278	1.293	0.889
H8	-2.278	1.293	-0.889
H9	0.109	0.969	0.884
H10	0.109	0.969	-0.884
H11	0.923	-1.383	-0.876
H12	0.923	-1.383	0.876
H13	2.641	0.462	0.881
H14	2.641	0.462	-0.881
H15	3.225	-0.945	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3979	2.3331	3.6558	4.8482	1.0883	1.0972	1.0972	2.5952	2.5952	3.9190	3.9190	5.0328	5.0328	5.7603
O2	1.3979		1.4031	2.3811	3.7388	2.0164	2.0704	2.0704	2.0580	2.0580	2.6040	2.6040	4.0743	4.0743	4.5407
C3	2.3331	1.4031		1.5123	2.5167	3.2554	2.6307	2.6307	1.1005	1.1005	2.1289	2.1289	2.7878	2.7878	3.4654
C4	3.6558	2.3811	1.5123		1.5205	4.3975	4.0186	4.0186	2.1562	2.1562	1.0919	1.0919	2.1712	2.1712	2.1660
C5	4.8482	3.7388	2.5167	1.5205		5.7233	5.0443	5.0443	2.7624	2.7624	2.1582	2.1582	1.0914	1.0914	1.0895
H6	1.0883	2.0164	3.2554	4.3975	5.7233		1.7771	1.7771	3.5788	3.5788	4.5118	4.5118	5.9656	5.9656	6.5559
H7	1.0972	2.0704	2.6307	4.0186	5.0443	1.7771		1.7781	2.4089	2.9913	4.5305	4.1727	4.9893	5.2939	6.0068
H8	1.0972	2.0704	2.6307	4.0186	5.0443	1.7771	1.7781		2.9913	2.4089	4.1727	4.5305	5.2939	4.9893	6.0068
H9	2.5952	2.0580	1.1005	2.1562	2.7624	3.5788	2.4089	2.9913		1.7687	3.0490	2.4897	2.5829	3.1284	3.7625
H10	2.5952	2.0580	1.1005	2.1562	2.7624	3.5788	2.9913	2.4089	1.7687		2.4897	3.0490	3.1284	2.5829	3.7625
H11	3.9190	2.6040	2.1289	1.0919	2.1582	4.5118	4.5305	4.1727	3.0490	2.4897		1.7515	3.0729	2.5213	2.5013
H12	3.9190	2.6040	2.1289	1.0919	2.1582	4.5118	4.1727	4.5305	2.4897	3.0490	1.7515		2.5213	3.0729	2.5013
H13	5.0328	4.0743	2.7878	2.1712	1.0914	5.9656	4.9893	5.2939	2.5829	3.1284	3.0729	2.5213		1.7616	1.7594
H14	5.0328	4.0743	2.7878	2.1712	1.0914	5.9656	5.2939	4.9893	3.1284	2.5829	2.5213	3.0729	1.7616		1.7594
H15	5.7603	4.5407	3.4654	2.1660	1.0895	6.5559	6.0068	6.0068	3.7625	3.7625	2.5013	2.5013	1.7594	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.808	O2	C1	H6	107.750
O2	C1	H7	111.588	O2	C1	H8	111.588
O2	C3	C4	109.456	O2	C3	H9	109.981
O2	C3	H10	109.981	C3	C4	C5	112.166
C3	C4	H11	108.594	C3	C4	H12	108.594
C4	C3	H9	110.227	C4	C3	H10	110.227
C4	C5	H13	111.407	C4	C5	H14	111.407
C4	C5	H15	111.101	C5	C4	H11	110.330
C5	C4	H12	110.330	H6	C1	H7	108.803
H6	C1	H8	108.803	H7	C1	H8	108.241
H9	C3	H10	106.939	H11	C4	H12	106.648
H13	C5	H14	107.623	H13	C5	H15	107.554
H14	C5	H15	107.554

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.011
2	O	-0.630
3	C	-0.012
4	C	-0.088
5	C	-0.437
6	H	0.101
7	H	0.098
8	H	0.098
9	H	0.123
10	H	0.123
11	H	0.115
12	H	0.115
13	H	0.134
14	H	0.134
15	H	0.116

	x	y	z	Total
	0.290	1.050	0.000	1.090
CHELPG
AIM
ESP

	x	y	z
x	10.102	-0.452	0.000
y	-0.452	7.879	0.000
z	0.000	0.000	7.405

<r²>	179.668
(<r²>)^1/2	13.404

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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