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	hartrees
Energy at 0K	-233.009414
Energy at 298.15K
HF Energy	-233.666590
Nuclear repulsion energy	189.186637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3007	29.94
2	A'	3140	2999	33.00
3	A'	3075	2936	25.20
4	A'	3056	2918	27.38
5	A'	2989	2854	78.53
6	A'	2964	2830	45.14
7	A'	1531	1462	4.34
8	A'	1508	1441	8.54
9	A'	1503	1435	6.90
10	A'	1494	1427	1.87
11	A'	1493	1426	1.09
12	A'	1442	1377	18.65
13	A'	1428	1364	3.62
14	A'	1346	1285	1.90
15	A'	1250	1193	48.42
16	A'	1194	1141	140.94
17	A'	1143	1092	10.86
18	A'	1071	1023	4.88
19	A'	1004	959	25.87
20	A'	925	883	6.28
21	A'	449	429	0.45
22	A'	419	401	3.50
23	A'	200	191	1.47
24	A"	3133	2992	62.52
25	A"	3109	2970	0.02
26	A"	3037	2900	60.27
27	A"	2993	2859	66.82
28	A"	1510	1442	8.48
29	A"	1493	1426	8.61
30	A"	1324	1265	0.40
31	A"	1280	1223	2.23
32	A"	1201	1147	4.92
33	A"	1176	1123	0.02
34	A"	907	867	1.86
35	A"	762	727	1.20
36	A"	239	228	4.39
37	A"	213	204	0.16
38	A"	90	86	0.00
39	A"	59	56	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.652	0.000
O2	-1.269	-0.284	0.000
C3	0.000	0.323	0.000
C4	1.069	-0.749	0.000
C5	2.474	-0.156	0.000
H6	-3.252	0.099	0.000
H7	-2.281	1.295	0.891
H8	-2.281	1.295	-0.891
H9	0.112	0.969	0.886
H10	0.112	0.969	-0.886
H11	0.926	-1.384	-0.878
H12	0.926	-1.384	0.878
H13	2.642	0.466	0.883
H14	2.642	0.466	-0.883
H15	3.230	-0.942	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4018	2.3366	3.6615	4.8547	1.0892	1.0989	1.0989	2.6010	2.6010	3.9255	3.9255	5.0364	5.0364	5.7683
O2	1.4018		1.4069	2.3847	3.7451	2.0193	2.0754	2.0754	2.0638	2.0638	2.6080	2.6080	4.0787	4.0787	4.5476
C3	2.3366	1.4069		1.5146	2.5197	3.2597	2.6341	2.6341	1.1017	1.1017	2.1312	2.1312	2.7888	2.7888	3.4693
C4	3.6615	2.3847	1.5146		1.5242	4.4039	4.0242	4.0242	2.1571	2.1571	1.0924	1.0924	2.1741	2.1741	2.1696
C5	4.8547	3.7451	2.5197	1.5242		5.7313	5.0500	5.0500	2.7622	2.7622	2.1611	2.1611	1.0928	1.0928	1.0906
H6	1.0892	2.0193	3.2597	4.4039	5.7313		1.7792	1.7792	3.5852	3.5852	4.5197	4.5197	5.9705	5.9705	6.5654
H7	1.0989	2.0754	2.6341	4.0242	5.0500	1.7792		1.7811	2.4144	2.9976	4.5372	4.1785	4.9917	5.2973	6.0140
H8	1.0989	2.0754	2.6341	4.0242	5.0500	1.7792	1.7811		2.9976	2.4144	4.1785	4.5372	5.2973	4.9917	6.0140
H9	2.6010	2.0638	1.1017	2.1571	2.7622	3.5852	2.4144	2.9976		1.7719	3.0508	2.4893	2.5796	3.1276	3.7631
H10	2.6010	2.0638	1.1017	2.1571	2.7622	3.5852	2.9976	2.4144	1.7719		2.4893	3.0508	3.1276	2.5796	3.7631
H11	3.9255	2.6080	2.1312	1.0924	2.1611	4.5197	4.5372	4.1785	3.0508	2.4893		1.7554	3.0758	2.5223	2.5049
H12	3.9255	2.6080	2.1312	1.0924	2.1611	4.5197	4.1785	4.5372	2.4893	3.0508	1.7554		2.5223	3.0758	2.5049
H13	5.0364	4.0787	2.7888	2.1741	1.0928	5.9705	4.9917	5.2973	2.5796	3.1276	3.0758	2.5223		1.7652	1.7624
H14	5.0364	4.0787	2.7888	2.1741	1.0928	5.9705	5.2973	4.9917	3.1276	2.5796	2.5223	3.0758	1.7652		1.7624
H15	5.7683	4.5476	3.4693	2.1696	1.0906	6.5654	6.0140	6.0140	3.7631	3.7631	2.5049	2.5049	1.7624	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.589	O2	C1	H6	107.654
O2	C1	H7	111.611	O2	C1	H8	111.611
O2	C3	C4	109.366	O2	C3	H9	110.119
O2	C3	H10	110.119	C3	C4	C5	112.031
C3	C4	H11	108.590	C3	C4	H12	108.590
C4	C3	H9	110.073	C4	C3	H10	110.073
C4	C5	H13	111.287	C4	C5	H14	111.287
C4	C5	H15	111.056	C5	C4	H11	110.275
C5	C4	H12	110.275	H6	C1	H7	108.812
H6	C1	H8	108.812	H7	C1	H8	108.273
H9	C3	H10	107.067	H11	C4	H12	106.921
H13	C5	H14	107.739	H13	C5	H15	107.648
H14	C5	H15	107.648

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

using model chemistry: wB97X-D/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	-0.189
2	O	-0.255
3	C	-0.089
4	C	-0.179
5	C	-0.374
6	H	0.131
7	H	0.096
8	H	0.096
9	H	0.084
10	H	0.084
11	H	0.119
12	H	0.119
13	H	0.112
14	H	0.112
15	H	0.133

	x	y	z	Total
	0.244	1.169	0.000	1.194
CHELPG
AIM
ESP

	x	y	z
x	9.204	-0.338	0.000
y	-0.338	7.452	0.000
z	0.000	0.000	7.239

<r²>	180.064
(<r²>)^1/2	13.419

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

using model chemistry: wB97X-D/TZVP

States and conformations

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