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	hartrees
Energy at 0K	-44.547770
Energy at 298.15K
HF Energy	-233.543531
Nuclear repulsion energy	187.335800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3068	35.54
2	A'	3059	3059	41.58
3	A'	2990	2990	34.02
4	A'	2975	2975	36.56
5	A'	2907	2907	105.24
6	A'	2884	2884	48.65
7	A'	1470	1470	4.09
8	A'	1456	1456	2.49
9	A'	1446	1446	4.05
10	A'	1442	1442	3.76
11	A'	1422	1422	0.08
12	A'	1377	1377	15.84
13	A'	1365	1365	0.94
14	A'	1289	1289	3.67
15	A'	1189	1189	16.40
16	A'	1114	1114	101.65
17	A'	1090	1090	82.09
18	A'	1034	1034	2.52
19	A'	945	945	22.88
20	A'	888	888	6.46
21	A'	431	431	0.45
22	A'	405	405	3.14
23	A'	191	191	1.21
24	A"	3052	3052	77.06
25	A"	3027	3027	1.99
26	A"	2955	2955	69.54
27	A"	2915	2915	72.47
28	A"	1450	1450	5.88
29	A"	1431	1431	6.13
30	A"	1277	1277	0.23
31	A"	1231	1231	1.30
32	A"	1157	1157	4.80
33	A"	1130	1130	0.38
34	A"	878	878	1.21
35	A"	745	745	1.16
36	A"	236	236	0.88
37	A"	222	222	2.35
38	A"	99	99	2.48
39	A"	96	96	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	0.635	0.000
O2	-1.280	-0.307	0.000
C3	0.000	0.325	0.000
C4	1.089	-0.741	0.000
C5	2.496	-0.129	0.000
H6	-3.283	0.065	0.000
H7	-2.309	1.284	0.900
H8	-2.309	1.284	-0.900
H9	0.098	0.979	0.895
H10	0.098	0.979	-0.895
H11	0.953	-1.384	-0.886
H12	0.953	-1.384	0.886
H13	2.658	0.502	0.891
H14	2.658	0.502	-0.891
H15	3.268	-0.915	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4205	2.3631	3.6976	4.8983	1.1001	1.1099	1.1099	2.6218	2.6218	3.9660	3.9660	5.0817	5.0817	5.8204
O2	1.4205		1.4274	2.4082	3.7796	2.0376	2.0979	2.0979	2.0860	2.0860	2.6331	2.6331	4.1179	4.1179	4.5876
C3	2.3631	1.4274		1.5245	2.5366	3.2934	2.6575	2.6575	1.1123	1.1123	2.1490	2.1490	2.8094	2.8094	3.4950
C4	3.6976	2.4082	1.5245		1.5343	4.4458	4.0572	4.0572	2.1779	2.1779	1.1033	1.1033	2.1914	2.1914	2.1854
C5	4.8983	3.7796	2.5366	1.5343		5.7820	5.0886	5.0886	2.7889	2.7889	2.1773	2.1773	1.1036	1.1036	1.1018
H6	1.1001	2.0376	3.2934	4.4458	5.7820		1.8014	1.8014	3.6147	3.6147	4.5643	4.5643	6.0239	6.0239	6.6234
H7	1.1099	2.0979	2.6575	4.0572	5.0886	1.8014		1.8004	2.4263	3.0181	4.5779	4.2149	5.0291	5.3386	6.0619
H8	1.1099	2.0979	2.6575	4.0572	5.0886	1.8014	1.8004		3.0181	2.4263	4.2149	4.5779	5.3386	5.0291	6.0619
H9	2.6218	2.0860	1.1123	2.1779	2.7889	3.6147	2.4263	3.0181		1.7896	3.0806	2.5135	2.6050	3.1585	3.7994
H10	2.6218	2.0860	1.1123	2.1779	2.7889	3.6147	3.0181	2.4263	1.7896		2.5135	3.0806	3.1585	2.6050	3.7994
H11	3.9660	2.6331	2.1490	1.1033	2.1773	4.5643	4.5779	4.2149	3.0806	2.5135		1.7727	3.1022	2.5424	2.5221
H12	3.9660	2.6331	2.1490	1.1033	2.1773	4.5643	4.2149	4.5779	2.5135	3.0806	1.7727		2.5424	3.1022	2.5221
H13	5.0817	4.1179	2.8094	2.1914	1.1036	6.0239	5.0291	5.3386	2.6050	3.1585	3.1022	2.5424		1.7825	1.7809
H14	5.0817	4.1179	2.8094	2.1914	1.1036	6.0239	5.3386	5.0291	3.1585	2.6050	2.5424	3.1022	1.7825		1.7809
H15	5.8204	4.5876	3.4950	2.1854	1.1018	6.6234	6.0619	6.0619	3.7994	3.7994	2.5221	2.5221	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.143	O2	C1	H6	107.185
O2	C1	H7	111.415	O2	C1	H8	111.415
O2	C3	C4	109.290	O2	C3	H9	109.815
O2	C3	H10	109.815	C3	C4	C5	112.049
C3	C4	H11	108.663	C3	C4	H12	108.663
C4	C3	H9	110.391	C4	C3	H10	110.391
C4	C5	H13	111.302	C4	C5	H14	111.302
C4	C5	H15	110.930	C5	C4	H11	110.205
C5	C4	H12	110.205	H6	C1	H7	109.193
H6	C1	H8	109.193	H7	C1	H8	108.399
H9	C3	H10	107.114	H11	C4	H12	106.899
H13	C5	H14	107.725	H13	C5	H15	107.705
H14	C5	H15	107.705

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.912
2	O	-0.533
3	C	0.942
4	C	0.755
5	C	0.596
6	H	-0.385
7	H	-0.152
8	H	-0.152
9	H	-0.374
10	H	-0.374
11	H	-0.311
12	H	-0.311
13	H	-0.194
14	H	-0.194
15	H	-0.223

	x	y	z	Total
	0.300	0.988	0.000	1.033
CHELPG
AIM
ESP

	x	y	z
x	10.970	-0.477	0.000
y	-0.477	8.594	0.000
z	0.000	0.000	8.010

<r²>	183.370
(<r²>)^1/2	13.541

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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