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	hartrees
Energy at 0K	-233.194504
Energy at 298.15K	-233.186537
HF Energy	-232.121004
Nuclear repulsion energy	187.116428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3025	25.52
2	A'	3148	3021	24.88
3	A'	3093	2969	16.43
4	A'	3065	2942	20.44
5	A'	3005	2885	59.04
6	A'	2987	2867	29.54
7	A'	1591	1527	1.82
8	A'	1574	1510	16.52
9	A'	1566	1503	3.78
10	A'	1552	1489	4.46
11	A'	1512	1451	0.48
12	A'	1463	1405	17.00
13	A'	1430	1372	14.36
14	A'	1364	1309	0.31
15	A'	1218	1169	19.52
16	A'	1154	1108	22.87
17	A'	1129	1084	96.14
18	A'	1061	1018	0.33
19	A'	955	917	6.91
20	A'	920	883	17.97
21	A'	431	414	1.37
22	A'	409	393	3.31
23	A'	186	179	2.55
24	A"	3151	3025	45.05
25	A"	3122	2997	1.38
26	A"	3049	2927	62.82
27	A"	3019	2898	56.79
28	A"	1566	1503	11.61
29	A"	1550	1488	9.32
30	A"	1356	1302	0.04
31	A"	1294	1242	0.92
32	A"	1208	1160	1.96
33	A"	1166	1120	0.05
34	A"	942	904	2.60
35	A"	798	766	4.67
36	A"	249	239	1.55
37	A"	244	234	2.57
38	A"	122	117	4.20
39	A"	104	99	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.384	0.514	0.000
O2	-1.250	-0.380	0.000
C3	0.000	0.350	0.000
C4	1.118	-0.683	0.000
C5	2.497	-0.013	0.000
H6	-3.276	-0.116	0.000
H7	-2.400	1.161	0.891
H8	-2.400	1.161	-0.891
H9	0.078	0.997	0.891
H10	0.078	0.997	-0.891
H11	0.996	-1.319	-0.884
H12	0.996	-1.319	0.884
H13	2.622	0.618	0.888
H14	2.622	0.618	-0.888
H15	3.296	-0.762	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4439	2.3897	3.7015	4.9093	1.0924	1.1013	1.1013	2.6624	2.6624	3.9454	3.9454	5.0856	5.0856	5.8220
O2	1.4439		1.4472	2.3878	3.7647	2.0430	2.1188	2.1188	2.1099	2.1099	2.5900	2.5900	4.0963	4.0963	4.5625
C3	2.3897	1.4472		1.5225	2.5231	3.3090	2.6855	2.6855	1.1036	1.1036	2.1351	2.1351	2.7817	2.7817	3.4787
C4	3.7015	2.3878	1.5225		1.5327	4.4307	4.0710	4.0710	2.1675	2.1675	1.0958	1.0958	2.1781	2.1781	2.1795
C5	4.9093	3.7647	2.5231	1.5327		5.7738	5.1138	5.1138	2.7683	2.7683	2.1772	2.1772	1.0968	1.0968	1.0950
H6	1.0924	2.0430	3.3090	4.4307	5.7738		1.7870	1.7870	3.6446	3.6446	4.5251	4.5251	6.0099	6.0099	6.6040
H7	1.1013	2.1188	2.6855	4.0710	5.1138	1.7870		1.7828	2.4835	3.0566	4.5643	4.2049	5.0515	5.3558	6.0776
H8	1.1013	2.1188	2.6855	4.0710	5.1138	1.7870	1.7828		3.0566	2.4835	4.2049	4.5643	5.3558	5.0515	6.0776
H9	2.6624	2.1099	1.1036	2.1675	2.7683	3.6446	2.4835	3.0566		1.7811	3.0586	2.4913	2.5723	3.1273	3.7738
H10	2.6624	2.1099	1.1036	2.1675	2.7683	3.6446	3.0566	2.4835	1.7811		2.4913	3.0586	3.1273	2.5723	3.7738
H11	3.9454	2.5900	2.1351	1.0958	2.1772	4.5251	4.5643	4.2049	3.0586	2.4913		1.7680	3.0885	2.5295	2.5270
H12	3.9454	2.5900	2.1351	1.0958	2.1772	4.5251	4.2049	4.5643	2.4913	3.0586	1.7680		2.5295	3.0885	2.5270
H13	5.0856	4.0963	2.7817	2.1781	1.0968	6.0099	5.0515	5.3558	2.5723	3.1273	3.0885	2.5295		1.7762	1.7736
H14	5.0856	4.0963	2.7817	2.1781	1.0968	6.0099	5.3558	5.0515	3.1273	2.5723	2.5295	3.0885	1.7762		1.7736
H15	5.8220	4.5625	3.4787	2.1795	1.0950	6.6040	6.0776	6.0776	3.7738	3.7738	2.5270	2.5270	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.493	O2	C1	H6	106.492
O2	C1	H7	112.006	O2	C1	H8	112.006
O2	C3	C4	107.007	O2	C3	H9	110.897
O2	C3	H10	110.897	C3	C4	C5	111.346
C3	C4	H11	108.158	C3	C4	H12	108.158
C4	C3	H9	110.232	C4	C3	H10	110.232
C4	C5	H13	110.766	C4	C5	H14	110.766
C4	C5	H15	110.984	C5	C4	H11	110.748
C5	C4	H12	110.748	H6	C1	H7	109.097
H6	C1	H8	109.097	H7	C1	H8	108.080
H9	C3	H10	107.599	H11	C4	H12	107.547
H13	C5	H14	108.137	H13	C5	H15	108.037
H14	C5	H15	108.037

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

using model chemistry: HSEh1PBE/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	-0.370
2	O	-0.496
3	C	-0.132
4	C	-0.466
5	C	-0.634
6	H	0.227
7	H	0.193
8	H	0.193
9	H	0.191
10	H	0.191
11	H	0.231
12	H	0.231
13	H	0.211
14	H	0.211
15	H	0.220

	x	y	z	Total
	0.119	1.362	0.000	1.367
CHELPG
AIM
ESP

	x	y	z
x	8.155	-0.279	0.000
y	-0.279	6.062	0.000
z	0.000	0.000	5.928

<r²>	182.532
(<r²>)^1/2	13.510

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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