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	hartrees
Energy at 0K	-233.621997
Energy at 298.15K
HF Energy	-233.661602
Nuclear repulsion energy	189.051907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3008	27.10
2	A'	3108	3000	29.80
3	A'	3040	2934	29.17
4	A'	3031	2925	23.51
5	A'	2973	2869	80.35
6	A'	2944	2842	44.37
7	A'	1516	1463	5.64
8	A'	1500	1447	5.99
9	A'	1494	1442	5.27
10	A'	1484	1433	2.56
11	A'	1469	1418	0.01
12	A'	1418	1368	15.78
13	A'	1406	1357	1.28
14	A'	1329	1283	2.80
15	A'	1227	1184	36.12
16	A'	1172	1131	150.29
17	A'	1127	1088	14.18
18	A'	1062	1025	3.32
19	A'	989	955	23.83
20	A'	910	879	6.02
21	A'	436	420	0.71
22	A'	405	391	2.83
23	A'	192	185	1.30
24	A"	3100	2992	54.03
25	A"	3073	2966	3.45
26	A"	3017	2911	54.79
27	A"	2970	2866	56.91
28	A"	1494	1442	7.40
29	A"	1480	1429	7.69
30	A"	1312	1266	0.25
31	A"	1265	1220	1.72
32	A"	1191	1149	4.81
33	A"	1165	1124	0.25
34	A"	898	867	1.37
35	A"	758	731	1.92
36	A"	239	230	0.38
37	A"	227	219	2.79
38	A"	111	107	2.52
39	A"	103	99	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.644	0.000
O2	-1.270	-0.289	0.000
C3	0.000	0.324	0.000
C4	1.074	-0.742	0.000
C5	2.476	-0.149	0.000
H6	-3.255	0.086	0.000
H7	-2.289	1.286	0.890
H8	-2.289	1.286	-0.890
H9	0.104	0.971	0.885
H10	0.104	0.971	-0.885
H11	0.933	-1.380	-0.876
H12	0.933	-1.380	0.876
H13	2.647	0.473	0.882
H14	2.647	0.473	-0.882
H15	3.234	-0.933	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4041	2.3413	3.6657	4.8608	1.0895	1.0985	1.0985	2.6011	2.6011	3.9293	3.9293	5.0467	5.0467	5.7734
O2	1.4041		1.4100	2.3875	3.7488	2.0208	2.0767	2.0767	2.0641	2.0641	2.6095	2.6095	4.0864	4.0864	4.5501
C3	2.3413	1.4100		1.5135	2.5211	3.2641	2.6375	2.6375	1.1015	1.1015	2.1311	2.1311	2.7938	2.7938	3.4703
C4	3.6657	2.3875	1.5135		1.5222	4.4083	4.0270	4.0270	2.1586	2.1586	1.0931	1.0931	2.1743	2.1743	2.1686
C5	4.8608	3.7488	2.5211	1.5222		5.7366	5.0555	5.0555	2.7685	2.7685	2.1600	2.1600	1.0927	1.0927	1.0909
H6	1.0895	2.0208	3.2641	4.4083	5.7366		1.7798	1.7798	3.5855	3.5855	4.5232	4.5232	5.9804	5.9804	6.5695
H7	1.0985	2.0767	2.6375	4.0270	5.0555	1.7798		1.7806	2.4137	2.9964	4.5396	4.1817	5.0020	5.3065	6.0187
H8	1.0985	2.0767	2.6375	4.0270	5.0555	1.7798	1.7806		2.9964	2.4137	4.1817	4.5396	5.3065	5.0020	6.0187
H9	2.6011	2.0641	1.1015	2.1586	2.7685	3.5855	2.4137	2.9964		1.7703	3.0524	2.4929	2.5907	3.1358	3.7694
H10	2.6011	2.0641	1.1015	2.1586	2.7685	3.5855	2.9964	2.4137	1.7703		2.4929	3.0524	3.1358	2.5907	3.7694
H11	3.9293	2.6095	2.1311	1.0931	2.1600	4.5232	4.5396	4.1817	3.0524	2.4929		1.7526	3.0763	2.5245	2.5030
H12	3.9293	2.6095	2.1311	1.0931	2.1600	4.5232	4.1817	4.5396	2.4929	3.0524	1.7526		2.5245	3.0763	2.5030
H13	5.0467	4.0864	2.7938	2.1743	1.0927	5.9804	5.0020	5.3065	2.5907	3.1358	3.0763	2.5245		1.7633	1.7613
H14	5.0467	4.0864	2.7938	2.1743	1.0927	5.9804	5.3065	5.0020	3.1358	2.5907	2.5245	3.0763	1.7633		1.7613
H15	5.7734	4.5501	3.4703	2.1686	1.0909	6.5695	6.0187	6.0187	3.7694	3.7694	2.5030	2.5030	1.7613	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.602	O2	C1	H6	107.600
O2	C1	H7	111.577	O2	C1	H8	111.577
O2	C3	C4	109.452	O2	C3	H9	109.931
O2	C3	H10	109.931	C3	C4	C5	112.298
C3	C4	H11	108.611	C3	C4	H12	108.611
C4	C3	H9	110.277	C4	C3	H10	110.277
C4	C5	H13	111.449	C4	C5	H14	111.449
C4	C5	H15	111.097	C5	C4	H11	110.278
C5	C4	H12	110.278	H6	C1	H7	108.869
H6	C1	H8	108.869	H7	C1	H8	108.284
H9	C3	H10	106.945	H11	C4	H12	106.578
H13	C5	H14	107.582	H13	C5	H15	107.532
H14	C5	H15	107.532

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.685
2	O	-0.525
3	C	-0.031
4	C	-0.210
5	C	-0.717
6	H	0.242
7	H	0.249
8	H	0.249
9	H	0.244
10	H	0.244
11	H	0.173
12	H	0.173
13	H	0.204
14	H	0.204
15	H	0.188

	x	y	z	Total
	0.294	1.027	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	10.343	-0.447	0.000
y	-0.447	8.154	0.000
z	0.000	0.000	7.633

<r²>	180.465
(<r²>)^1/2	13.434

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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