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	hartrees
Energy at 0K	-233.392748
Energy at 298.15K
HF Energy	-232.506642
Nuclear repulsion energy	190.460387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3022	15.93
2	A'	3051	3017	17.09
3	A'	2970	2938	31.66
4	A'	2963	2930	8.37
5	A'	2881	2849	70.32
6	A'	2840	2809	48.31
7	A'	1452	1436	8.25
8	A'	1432	1417	12.45
9	A'	1424	1409	3.87
10	A'	1414	1398	4.12
11	A'	1403	1388	2.20
12	A'	1361	1346	11.03
13	A'	1344	1329	7.73
14	A'	1271	1257	3.06
15	A'	1208	1195	155.83
16	A'	1177	1165	22.97
17	A'	1106	1094	5.19
18	A'	1068	1056	3.89
19	A'	1012	1001	23.51
20	A'	891	881	9.16
21	A'	440	436	0.83
22	A'	402	397	3.02
23	A'	186	184	1.16
24	A"	3037	3004	30.57
25	A"	3007	2975	4.04
26	A"	2924	2893	46.80
27	A"	2862	2831	67.63
28	A"	1423	1407	11.06
29	A"	1402	1387	10.88
30	A"	1251	1237	0.29
31	A"	1210	1197	2.61
32	A"	1152	1139	4.48
33	A"	1125	1113	0.06
34	A"	863	854	1.91
35	A"	739	731	3.19
36	A"	242	240	2.31
37	A"	238	235	0.30
38	A"	114	113	2.66
39	A"	106	105	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.269	0.679	0.000
O2	-1.264	-0.282	0.000
C3	0.000	0.304	0.000
C4	1.052	-0.759	0.000
C5	2.437	-0.169	0.000
H6	-3.238	0.163	0.000
H7	-2.210	1.331	0.896
H8	-2.210	1.331	-0.896
H9	0.118	0.963	0.891
H10	0.118	0.963	-0.891
H11	0.900	-1.401	-0.882
H12	0.900	-1.401	0.882
H13	2.602	0.462	0.887
H14	2.602	0.462	-0.887
H15	3.212	-0.947	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3893	2.2993	3.6187	4.7813	1.0978	1.1093	1.1093	2.5630	2.5630	3.8912	3.8912	4.9551	4.9551	5.7162
O2	1.3893		1.3936	2.3655	3.7032	2.0225	2.0726	2.0726	2.0622	2.0622	2.5914	2.5914	4.0358	4.0358	4.5253
C3	2.2993	1.3936		1.4960	2.4825	3.2406	2.5962	2.5962	1.1142	1.1142	2.1204	2.1204	2.7532	2.7532	3.4467
C4	3.6187	2.3655	1.4960		1.5053	4.3877	3.9765	3.9765	2.1523	2.1523	1.1018	1.1018	2.1631	2.1631	2.1675
C5	4.7813	3.7032	2.4825	1.5053		5.6842	4.9646	4.9646	2.7302	2.7302	2.1588	2.1588	1.1008	1.1008	1.0980
H6	1.0978	2.0225	3.2406	4.3877	5.6842		1.7950	1.7950	3.5625	3.5625	4.5100	4.5100	5.9138	5.9138	6.5439
H7	1.1093	2.0726	2.5962	3.9765	4.9646	1.7950		1.7911	2.3567	2.9574	4.5050	4.1393	4.8897	5.2043	5.9486
H8	1.1093	2.0726	2.5962	3.9765	4.9646	1.7950	1.7911		2.9574	2.3567	4.1393	4.5050	5.2043	4.8897	5.9486
H9	2.5630	2.0622	1.1142	2.1523	2.7302	3.5625	2.3567	2.9574		1.7822	3.0569	2.4899	2.5340	3.0954	3.7435
H10	2.5630	2.0622	1.1142	2.1523	2.7302	3.5625	2.9574	2.3567	1.7822		2.4899	3.0569	3.0954	2.5340	3.7435
H11	3.8912	2.5914	2.1204	1.1018	2.1588	4.5100	4.5050	4.1393	3.0569	2.4899		1.7646	3.0820	2.5239	2.5159
H12	3.8912	2.5914	2.1204	1.1018	2.1588	4.5100	4.1393	4.5050	2.4899	3.0569	1.7646		2.5239	3.0820	2.5159
H13	4.9551	4.0358	2.7532	2.1631	1.1008	5.9138	4.8897	5.2043	2.5340	3.0954	3.0820	2.5239		1.7732	1.7733
H14	4.9551	4.0358	2.7532	2.1631	1.1008	5.9138	5.2043	4.8897	3.0954	2.5340	2.5239	3.0820	1.7732		1.7733
H15	5.7162	4.5253	3.4467	2.1675	1.0980	6.5439	5.9486	5.9486	3.7435	3.7435	2.5159	2.5159	1.7733	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.421	O2	C1	H6	108.244
O2	C1	H7	111.604	O2	C1	H8	111.604
O2	C3	C4	109.842	O2	C3	H9	110.134
O2	C3	H10	110.134	C3	C4	C5	111.616
C3	C4	H11	108.467	C3	C4	H12	108.467
C4	C3	H9	110.230	C4	C3	H10	110.230
C4	C5	H13	111.257	C4	C5	H14	111.257
C4	C5	H15	111.781	C5	C4	H11	110.850
C5	C4	H12	110.850	H6	C1	H7	108.832
H6	C1	H8	108.832	H7	C1	H8	107.660
H9	C3	H10	106.214	H11	C4	H12	106.407
H13	C5	H14	107.303	H13	C5	H15	107.510
H14	C5	H15	107.510

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

using model chemistry: LSDA/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	-0.155
2	O	-0.213
3	C	-0.001
4	C	-0.222
5	C	-0.364
6	H	0.117
7	H	0.067
8	H	0.067
9	H	0.057
10	H	0.057
11	H	0.121
12	H	0.121
13	H	0.111
14	H	0.111
15	H	0.124

	x	y	z	Total
	0.253	0.894	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	10.243	-0.530	0.000
y	-0.530	8.040	0.000
z	0.000	0.000	7.661

<r²>	176.969
(<r²>)^1/2	13.303

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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