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	hartrees
Energy at 0K	-233.680405
Energy at 298.15K
HF Energy	-233.624132
Nuclear repulsion energy	186.856250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	3012	29.15
2	A'	3011	2995	35.71
3	A'	2952	2935	43.69
4	A'	2947	2931	14.19
5	A'	2886	2870	87.79
6	A'	2856	2840	46.50
7	A'	1487	1478	4.37
8	A'	1473	1465	3.33
9	A'	1465	1457	3.89
10	A'	1458	1450	4.53
11	A'	1436	1428	0.55
12	A'	1385	1377	8.00
13	A'	1369	1362	6.83
14	A'	1299	1292	3.29
15	A'	1185	1179	13.22
16	A'	1097	1091	18.24
17	A'	1067	1061	156.42
18	A'	1005	999	2.10
19	A'	913	908	23.38
20	A'	880	875	6.34
21	A'	421	418	0.47
22	A'	396	394	3.24
23	A'	189	188	1.30
24	A"	3004	2988	63.20
25	A"	2976	2960	4.46
26	A"	2920	2904	62.37
27	A"	2875	2859	60.99
28	A"	1470	1462	6.62
29	A"	1450	1442	6.23
30	A"	1280	1273	0.18
31	A"	1232	1225	1.26
32	A"	1159	1153	5.10
33	A"	1133	1127	0.37
34	A"	881	876	1.21
35	A"	747	743	1.34
36	A"	234	232	0.22
37	A"	221	220	2.99
38	A"	107	107	3.18
39	A"	99	99	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.368	0.607	0.000
O2	-1.279	-0.315	0.000
C3	0.000	0.334	0.000
C4	1.101	-0.727	0.000
C5	2.512	-0.110	0.000
H6	-3.289	0.016	0.000
H7	-2.353	1.252	0.896
H8	-2.353	1.252	-0.896
H9	0.089	0.985	0.891
H10	0.089	0.985	-0.891
H11	0.969	-1.370	-0.881
H12	0.969	-1.370	0.881
H13	2.678	0.517	0.886
H14	2.678	0.517	-0.886
H15	3.281	-0.892	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4269	2.3837	3.7168	4.9327	1.0945	1.1040	1.1040	2.6407	2.6407	3.9777	3.9777	5.1237	5.1237	5.8447
O2	1.4269		1.4339	2.4152	3.7963	2.0376	2.1000	2.1000	2.0864	2.0864	2.6350	2.6350	4.1386	4.1386	4.5963
C3	2.3837	1.4339		1.5295	2.5513	3.3046	2.6795	2.6795	1.1069	1.1069	2.1496	2.1496	2.8264	2.8264	3.5029
C4	3.7168	2.4152	1.5295		1.5401	4.4528	4.0802	4.0802	2.1795	2.1795	1.0987	1.0987	2.1950	2.1950	2.1864
C5	4.9327	3.7963	2.5513	1.5401		5.8028	5.1309	5.1309	2.8048	2.8048	2.1781	2.1781	1.0982	1.0982	1.0965
H6	1.0945	2.0376	3.3046	4.4528	5.8028		1.7909	1.7909	3.6255	3.6255	4.5642	4.5642	6.0531	6.0531	6.6329
H7	1.1040	2.1000	2.6795	4.0802	5.1309	1.7909		1.7919	2.4560	3.0374	4.5899	4.2319	5.0838	5.3872	6.0942
H8	1.1040	2.1000	2.6795	4.0802	5.1309	1.7909	1.7919		3.0374	2.4560	4.2319	4.5899	5.3872	5.0838	6.0942
H9	2.6407	2.0864	1.1069	2.1795	2.8048	3.6255	2.4560	3.0374		1.7823	3.0761	2.5142	2.6309	3.1751	3.8090
H10	2.6407	2.0864	1.1069	2.1795	2.8048	3.6255	3.0374	2.4560	1.7823		2.5142	3.0761	3.1751	2.6309	3.8090
H11	3.9777	2.6350	2.1496	1.0987	2.1781	4.5642	4.5899	4.2319	3.0761	2.5142		1.7625	3.0987	2.5450	2.5200
H12	3.9777	2.6350	2.1496	1.0987	2.1781	4.5642	4.2319	4.5899	2.5142	3.0761	1.7625		2.5450	3.0987	2.5200
H13	5.1237	4.1386	2.8264	2.1950	1.0982	6.0531	5.0838	5.3872	2.6309	3.1751	3.0987	2.5450		1.7729	1.7703
H14	5.1237	4.1386	2.8264	2.1950	1.0982	6.0531	5.3872	5.0838	3.1751	2.6309	2.5450	3.0987	1.7729		1.7703
H15	5.8447	4.5963	3.5029	2.1864	1.0965	6.6329	6.0942	6.0942	3.8090	3.8090	2.5200	2.5200	1.7703	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.861	O2	C1	H6	107.085
O2	C1	H7	111.508	O2	C1	H8	111.508
O2	C3	C4	109.136	O2	C3	H9	109.726
O2	C3	H10	109.726	C3	C4	C5	112.435
C3	C4	H11	108.644	C3	C4	H12	108.644
C4	C3	H9	110.500	C4	C3	H10	110.500
C4	C5	H13	111.505	C4	C5	H14	111.505
C4	C5	H15	110.922	C5	C4	H11	110.137
C5	C4	H12	110.137	H6	C1	H7	109.093
H6	C1	H8	109.093	H7	C1	H8	108.501
H9	C3	H10	107.232	H11	C4	H12	106.659
H13	C5	H14	107.649	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/6-311+G(3df,2p)

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	-0.115
2	O	-0.543
3	C	-0.082
4	C	-0.125
5	C	-0.518
6	H	0.137
7	H	0.124
8	H	0.124
9	H	0.139
10	H	0.139
11	H	0.137
12	H	0.137
13	H	0.150
14	H	0.150
15	H	0.144

	x	y	z	Total
	0.284	1.049	0.000	1.087
CHELPG
AIM
ESP

	x	y	z
x	10.950	-0.470	0.000
y	-0.470	8.375	0.000
z	0.000	0.000	7.816

<r²>	185.133
(<r²>)^1/2	13.606

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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