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	hartrees
Energy at 0K	-233.668689
Energy at 298.15K
HF Energy	-233.623999
Nuclear repulsion energy	186.621259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3030	31.60
2	A'	3021	3013	37.82
3	A'	2963	2956	37.70
4	A'	2955	2948	20.36
5	A'	2891	2884	88.23
6	A'	2862	2855	45.67
7	A'	1492	1488	2.90
8	A'	1475	1472	4.94
9	A'	1466	1462	4.16
10	A'	1459	1456	5.26
11	A'	1439	1435	0.48
12	A'	1390	1387	14.32
13	A'	1378	1374	4.64
14	A'	1307	1304	2.79
15	A'	1185	1182	13.32
16	A'	1100	1097	9.40
17	A'	1060	1058	159.73
18	A'	1007	1005	1.81
19	A'	909	907	22.13
20	A'	883	881	8.47
21	A'	421	420	0.38
22	A'	397	396	3.37
23	A'	189	189	1.40
24	A"	3014	3007	69.65
25	A"	2988	2980	2.34
26	A"	2926	2918	70.66
27	A"	2883	2876	67.72
28	A"	1470	1467	7.05
29	A"	1445	1441	5.79
30	A"	1285	1282	0.10
31	A"	1235	1232	1.19
32	A"	1161	1158	4.38
33	A"	1130	1128	0.32
34	A"	887	885	1.59
35	A"	755	753	1.25
36	A"	236	236	0.28
37	A"	228	227	3.32
38	A"	108	108	3.14
39	A"	101	101	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.372	0.604	0.000
O2	-1.279	-0.320	0.000
C3	0.000	0.337	0.000
C4	1.103	-0.723	0.000
C5	2.515	-0.108	0.000
H6	-3.292	0.009	0.000
H7	-2.361	1.250	0.897
H8	-2.361	1.250	-0.897
H9	0.090	0.988	0.893
H10	0.090	0.988	-0.893
H11	0.970	-1.366	-0.883
H12	0.970	-1.366	0.883
H13	2.682	0.519	0.888
H14	2.682	0.519	-0.888
H15	3.283	-0.892	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4308	2.3867	3.7191	4.9383	1.0958	1.1056	1.1056	2.6467	2.6467	3.9784	3.9784	5.1317	5.1317	5.8496
O2	1.4308		1.4376	2.4153	3.7998	2.0399	2.1067	2.1067	2.0930	2.0930	2.6329	2.6329	4.1448	4.1448	4.5980
C3	2.3867	1.4376		1.5296	2.5541	3.3084	2.6852	2.6852	1.1083	1.1083	2.1494	2.1494	2.8309	2.8309	3.5059
C4	3.7191	2.4153	1.5296		1.5407	4.4552	4.0854	4.0854	2.1793	2.1793	1.0997	1.0997	2.1968	2.1968	2.1873
C5	4.9383	3.7998	2.5541	1.5407		5.8083	5.1400	5.1400	2.8067	2.8067	2.1789	2.1789	1.0996	1.0996	1.0979
H6	1.0958	2.0399	3.3084	4.4552	5.8083		1.7923	1.7923	3.6324	3.6324	4.5648	4.5648	6.0610	6.0610	6.6369
H7	1.1056	2.1067	2.6852	4.0854	5.1400	1.7923		1.7944	2.4647	3.0459	4.5939	4.2350	5.0951	5.3987	6.1030
H8	1.1056	2.1067	2.6852	4.0854	5.1400	1.7923	1.7944		3.0459	2.4647	4.2350	4.5939	5.3987	5.0951	6.1030
H9	2.6467	2.0930	1.1083	2.1793	2.8067	3.6324	2.4647	3.0459		1.7851	3.0766	2.5128	2.6337	3.1790	3.8115
H10	2.6467	2.0930	1.1083	2.1793	2.8067	3.6324	3.0459	2.4647	1.7851		2.5128	3.0766	3.1790	2.6337	3.8115
H11	3.9784	2.6329	2.1494	1.0997	2.1789	4.5648	4.5939	4.2350	3.0766	2.5128		1.7655	3.1011	2.5460	2.5206
H12	3.9784	2.6329	2.1494	1.0997	2.1789	4.5648	4.2350	4.5939	2.5128	3.0766	1.7655		2.5460	3.1011	2.5206
H13	5.1317	4.1448	2.8309	2.1968	1.0996	6.0610	5.0951	5.3987	2.6337	3.1790	3.1011	2.5460		1.7755	1.7726
H14	5.1317	4.1448	2.8309	2.1968	1.0996	6.0610	5.3987	5.0951	3.1790	2.6337	2.5460	3.1011	1.7755		1.7726
H15	5.8496	4.5980	3.5059	2.1873	1.0979	6.6369	6.1030	6.1030	3.8115	3.8115	2.5206	2.5206	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.624	O2	C1	H6	106.929
O2	C1	H7	111.677	O2	C1	H8	111.677
O2	C3	C4	108.939	O2	C3	H9	109.914
O2	C3	H10	109.914	C3	C4	C5	112.579
C3	C4	H11	108.559	C3	C4	H12	108.559
C4	C3	H9	110.390	C4	C3	H10	110.390
C4	C5	H13	111.521	C4	C5	H14	111.521
C4	C5	H15	110.869	C5	C4	H11	110.091
C5	C4	H12	110.091	H6	C1	H7	109.004
H6	C1	H8	109.004	H7	C1	H8	108.483
H9	C3	H10	107.283	H11	C4	H12	106.774
H13	C5	H14	107.672	H13	C5	H15	107.531
H14	C5	H15	107.531

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

using model chemistry: BLYP/TZVP

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	-0.187
2	O	-0.262
3	C	-0.085
4	C	-0.160
5	C	-0.358
6	H	0.131
7	H	0.097
8	H	0.097
9	H	0.082
10	H	0.082
11	H	0.111
12	H	0.111
13	H	0.109
14	H	0.109
15	H	0.126

	x	y	z	Total
	0.218	1.132	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	10.179	-0.400	0.000
y	-0.400	7.870	0.000
z	0.000	0.000	7.612

<r²>	185.417
(<r²>)^1/2	13.617

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

using model chemistry: BLYP/TZVP

States and conformations

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