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	hartrees
Energy at 0K	-233.214390
Energy at 298.15K
HF Energy	-230.509233
Nuclear repulsion energy	185.734795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3122	1.05
2	A'	3482	3075	1.80
3	A'	3395	2998	2.21
4	A'	3359	2966	2.13
5	A'	3279	2896	13.81
6	A'	3268	2886	16.80
7	A'	1710	1510	4.10
8	A'	1700	1501	0.03
9	A'	1692	1494	5.56
10	A'	1678	1482	1.51
11	A'	1609	1421	4.49
12	A'	1592	1406	0.45
13	A'	1551	1370	15.41
14	A'	1444	1275	22.16
15	A'	1309	1156	8.11
16	A'	1247	1101	22.47
17	A'	1209	1068	0.35
18	A'	1162	1027	0.09
19	A'	1057	934	2.33
20	A'	996	880	5.58
21	A'	472	417	0.18
22	A'	419	370	0.77
23	A'	200	177	1.06
24	A"	3534	3121	2.29
25	A"	3503	3094	0.87
26	A"	3410	3012	11.10
27	A"	3379	2984	17.98
28	A"	1701	1502	4.49
29	A"	1663	1469	4.48
30	A"	1422	1256	0.08
31	A"	1365	1205	1.17
32	A"	1247	1101	3.22
33	A"	1201	1061	0.96
34	A"	979	864	1.91
35	A"	817	722	4.24
36	A"	259	228	1.79
37	A"	243	215	0.05
38	A"	116	103	2.34
39	A"	97	86	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.762	0.000
O2	-1.316	-0.306	0.000
C3	0.000	0.329	0.000
C4	1.069	-0.794	0.000
C5	2.502	-0.219	0.000
H6	-3.298	0.281	0.000
H7	-2.228	1.412	0.896
H8	-2.228	1.412	-0.896
H9	0.135	0.976	0.895
H10	0.135	0.976	-0.895
H11	0.919	-1.428	-0.887
H12	0.919	-1.428	0.887
H13	2.671	0.402	0.890
H14	2.671	0.402	-0.890
H15	3.242	-1.029	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4555	2.3455	3.7157	4.9056	1.1037	1.1098	1.1098	2.6072	2.6072	3.9975	3.9975	5.0676	5.0676	5.8287
O2	1.4555		1.4613	2.4349	3.8189	2.0672	2.1415	2.1415	2.1329	2.1329	2.6541	2.6541	4.1462	4.1462	4.6149
C3	2.3455	1.4613		1.5500	2.5607	3.2987	2.6346	2.6346	1.1125	1.1125	2.1718	2.1718	2.8161	2.8161	3.5144
C4	3.7157	2.4349	1.5500		1.5435	4.4979	4.0669	4.0669	2.1922	2.1922	1.1007	1.1007	2.1879	2.1879	2.1851
C5	4.9056	3.8189	2.5607	1.5435		5.8214	5.0823	5.0823	2.7982	2.7982	2.1798	2.1798	1.0979	1.0979	1.0976
H6	1.1037	2.0672	3.2987	4.4979	5.8214		1.7967	1.7967	3.6150	3.6150	4.6366	4.6366	6.0364	6.0364	6.6700
H7	1.1098	2.1415	2.6346	4.0669	5.0823	1.7967		1.7928	2.4023	2.9965	4.5990	4.2390	5.0018	5.3110	6.0562
H8	1.1098	2.1415	2.6346	4.0669	5.0823	1.7967	1.7928		2.9965	2.4023	4.2390	4.5990	5.3110	5.0018	6.0562
H9	2.6072	2.1329	1.1125	2.1922	2.7982	3.6150	2.4023	2.9965		1.7891	3.0933	2.5286	2.6004	3.1536	3.8046
H10	2.6072	2.1329	1.1125	2.1922	2.7982	3.6150	2.9965	2.4023	1.7891		2.5286	3.0933	3.1536	2.6004	3.8046
H11	3.9975	2.6541	2.1718	1.1007	2.1798	4.6366	4.5990	4.2390	3.0933	2.5286		1.7747	3.0940	2.5329	2.5175
H12	3.9975	2.6541	2.1718	1.1007	2.1798	4.6366	4.2390	4.5990	2.5286	3.0933	1.7747		2.5329	3.0940	2.5175
H13	5.0676	4.1462	2.8161	2.1879	1.0979	6.0364	5.0018	5.3110	2.6004	3.1536	3.0940	2.5329		1.7791	1.7794
H14	5.0676	4.1462	2.8161	2.1879	1.0979	6.0364	5.3110	5.0018	3.1536	2.6004	2.5329	3.0940	1.7791		1.7794
H15	5.8287	4.6149	3.5144	2.1851	1.0976	6.6700	6.0562	6.0562	3.8046	3.8046	2.5175	2.5175	1.7794	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.046	O2	C1	H6	106.950
O2	C1	H7	112.489	O2	C1	H8	112.489
O2	C3	C4	107.876	O2	C3	H9	111.205
O2	C3	H10	111.205	C3	C4	C5	111.738
C3	C4	H11	108.852	C3	C4	H12	108.852
C4	C3	H9	109.754	C4	C3	H10	109.754
C4	C5	H13	110.721	C4	C5	H14	110.721
C4	C5	H15	110.519	C5	C4	H11	109.924
C5	C4	H12	109.924	H6	C1	H7	108.521
H6	C1	H8	108.521	H7	C1	H8	107.744
H9	C3	H10	107.048	H11	C4	H12	107.442
H13	C5	H14	108.233	H13	C5	H15	108.279
H14	C5	H15	108.279

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.140
2	O	-0.191
3	C	-0.049
4	C	-0.142
5	C	-0.232
6	H	0.086
7	H	0.071
8	H	0.071
9	H	0.066
10	H	0.066
11	H	0.081
12	H	0.081
13	H	0.077
14	H	0.077
15	H	0.080

	x	y	z	Total
	0.370	1.061	0.000	1.123
CHELPG
AIM
ESP

	x	y	z
x	4.743	-0.338	0.000
y	-0.338	3.349	0.000
z	0.000	0.000	3.123

<r²>	183.083
(<r²>)^1/2	13.531

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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