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	hartrees
Energy at 0K	-231.860461
Energy at 298.15K
HF Energy	-232.396719
Nuclear repulsion energy	185.961663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3019	32.87
2	A'	3110	3004	35.89
3	A'	3065	2959	18.28
4	A'	3038	2933	26.70
5	A'	2982	2879	68.13
6	A'	2963	2862	30.71
7	A'	1590	1536	0.60
8	A'	1576	1522	13.74
9	A'	1570	1516	2.19
10	A'	1554	1501	3.24
11	A'	1505	1453	2.37
12	A'	1462	1411	9.47
13	A'	1415	1367	21.39
14	A'	1353	1307	2.15
15	A'	1203	1162	13.43
16	A'	1133	1094	1.94
17	A'	1082	1045	119.06
18	A'	1027	992	0.28
19	A'	922	890	3.73
20	A'	897	867	17.50
21	A'	415	401	1.43
22	A'	393	380	3.06
23	A'	178	171	2.38
24	A"	3119	3012	60.68
25	A"	3087	2981	2.96
26	A"	3019	2916	75.60
27	A"	2992	2890	64.92
28	A"	1571	1517	8.96
29	A"	1553	1499	6.35
30	A"	1349	1303	0.05
31	A"	1284	1240	0.37
32	A"	1192	1151	2.12
33	A"	1149	1110	0.11
34	A"	929	897	2.07
35	A"	786	759	3.55
36	A"	243	234	1.23
37	A"	236	227	2.43
38	A"	118	113	4.18
39	A"	99	95	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.402	0.509	0.000
O2	-1.256	-0.397	0.000
C3	0.000	0.357	0.000
C4	1.127	-0.681	0.000
C5	2.514	-0.001	0.000
H6	-3.290	-0.128	0.000
H7	-2.416	1.154	0.894
H8	-2.416	1.154	-0.894
H9	0.069	1.002	0.893
H10	0.069	1.002	-0.893
H11	1.008	-1.315	-0.886
H12	1.008	-1.315	0.886
H13	2.636	0.631	0.890
H14	2.636	0.631	-0.890
H15	3.314	-0.750	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4616	2.4073	3.7248	4.9424	1.0931	1.1021	1.1021	2.6740	2.6740	3.9678	3.9678	5.1175	5.1175	5.8539
O2	1.4616		1.4650	2.3998	3.7902	2.0519	2.1329	2.1329	2.1241	2.1241	2.5984	2.5984	4.1220	4.1220	4.5838
C3	2.4073	1.4650		1.5322	2.5389	3.3258	2.6960	2.6960	1.1038	1.1038	2.1444	2.1444	2.7952	2.7952	3.4944
C4	3.7248	2.3998	1.5322		1.5441	4.4517	4.0884	4.0884	2.1791	2.1791	1.0966	1.0966	2.1878	2.1878	2.1883
C5	4.9424	3.7902	2.5389	1.5441		5.8051	5.1409	5.1409	2.7889	2.7889	2.1866	2.1866	1.0980	1.0980	1.0965
H6	1.0931	2.0519	3.3258	4.4517	5.8051		1.7912	1.7912	3.6554	3.6554	4.5458	4.5458	6.0401	6.0401	6.6337
H7	1.1021	2.1329	2.6960	4.0884	5.1409	1.7912		1.7875	2.4895	3.0644	4.5808	4.2208	5.0782	5.3823	6.1037
H8	1.1021	2.1329	2.6960	4.0884	5.1409	1.7912	1.7875		3.0644	2.4895	4.2208	4.5808	5.3823	5.0782	6.1037
H9	2.6740	2.1241	1.1038	2.1791	2.7889	3.6554	2.4895	3.0644		1.7862	3.0688	2.5003	2.5930	3.1469	3.7944
H10	2.6740	2.1241	1.1038	2.1791	2.7889	3.6554	3.0644	2.4895	1.7862		2.5003	3.0688	3.1469	2.5930	3.7944
H11	3.9678	2.5984	2.1444	1.0966	2.1866	4.5458	4.5808	4.2208	3.0688	2.5003		1.7724	3.0971	2.5372	2.5351
H12	3.9678	2.5984	2.1444	1.0966	2.1866	4.5458	4.2208	4.5808	2.5003	3.0688	1.7724		2.5372	3.0971	2.5351
H13	5.1175	4.1220	2.7952	2.1878	1.0980	6.0401	5.0782	5.3823	2.5930	3.1469	3.0971	2.5372		1.7799	1.7772
H14	5.1175	4.1220	2.7952	2.1878	1.0980	6.0401	5.3823	5.0782	3.1469	2.5930	2.5372	3.0971	1.7799		1.7772
H15	5.8539	4.5838	3.4944	2.1883	1.0965	6.6337	6.1037	6.1037	3.7944	3.7944	2.5351	2.5351	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.684	O2	C1	H6	105.976
O2	C1	H7	111.841	O2	C1	H8	111.841
O2	C3	C4	106.369	O2	C3	H9	110.773
O2	C3	H10	110.773	C3	C4	C5	111.242
C3	C4	H11	108.171	C3	C4	H12	108.171
C4	C3	H9	110.461	C4	C3	H10	110.461
C4	C5	H13	110.668	C4	C5	H14	110.668
C4	C5	H15	110.801	C5	C4	H11	110.656
C5	C4	H12	110.656	H6	C1	H7	109.370
H6	C1	H8	109.370	H7	C1	H8	108.389
H9	C3	H10	108.023	H11	C4	H12	107.824
H13	C5	H14	108.288	H13	C5	H15	108.159
H14	C5	H15	108.159

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

using model chemistry: TPSSh/3-21G*

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	-0.345
2	O	-0.482
3	C	-0.126
4	C	-0.443
5	C	-0.598
6	H	0.216
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.221
12	H	0.221
13	H	0.199
14	H	0.199
15	H	0.208

	x	y	z	Total
	0.123	1.348	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	8.459	-0.297	0.000
y	-0.297	6.172	0.000
z	0.000	0.000	6.008

<r²>	184.505
(<r²>)^1/2	13.583

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

using model chemistry: TPSSh/3-21G*

States and conformations

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