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	hartrees
Energy at 0K	-233.196736
Energy at 298.15K
HF Energy	-233.479270
Nuclear repulsion energy	189.486250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3005	29.07
2	A'	3123	3002	29.56
3	A'	3053	2935	29.29
4	A'	3043	2924	22.36
5	A'	2980	2864	77.03
6	A'	2951	2836	43.26
7	A'	1523	1464	4.56
8	A'	1503	1445	8.98
9	A'	1498	1440	4.81
10	A'	1487	1429	2.21
11	A'	1475	1418	0.05
12	A'	1424	1369	17.19
13	A'	1409	1355	2.42
14	A'	1332	1280	2.34
15	A'	1237	1189	56.26
16	A'	1192	1146	138.23
17	A'	1135	1090	8.10
18	A'	1073	1031	3.89
19	A'	1006	967	23.03
20	A'	914	879	6.50
21	A'	441	424	0.66
22	A'	408	393	2.79
23	A'	192	185	1.22
24	A"	3115	2994	55.21
25	A"	3087	2967	3.23
26	A"	3025	2908	59.02
27	A"	2977	2862	61.44
28	A"	1496	1438	7.80
29	A"	1482	1424	7.52
30	A"	1314	1263	0.35
31	A"	1268	1219	2.13
32	A"	1199	1152	5.30
33	A"	1172	1126	0.16
34	A"	900	865	1.67
35	A"	762	733	2.02
36	A"	243	233	0.55
37	A"	233	224	2.58
38	A"	112	108	2.19
39	A"	104	100	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.654	0.000
O2	-1.267	-0.281	0.000
C3	0.000	0.323	0.000
C4	1.066	-0.748	0.000
C5	2.469	-0.162	0.000
H6	-3.249	0.105	0.000
H7	-2.274	1.298	0.889
H8	-2.274	1.298	-0.889
H9	0.111	0.971	0.885
H10	0.111	0.971	-0.885
H11	0.920	-1.384	-0.877
H12	0.920	-1.384	0.877
H13	2.640	0.460	0.882
H14	2.640	0.460	-0.882
H15	3.224	-0.949	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3989	2.3309	3.6533	4.8452	1.0897	1.0989	1.0989	2.5943	2.5943	3.9157	3.9157	5.0289	5.0289	5.7589
O2	1.3989		1.4038	2.3795	3.7375	2.0189	2.0737	2.0737	2.0612	2.0612	2.6008	2.6008	4.0731	4.0731	4.5403
C3	2.3309	1.4038		1.5114	2.5159	3.2559	2.6291	2.6291	1.1020	1.1020	2.1279	2.1279	2.7866	2.7866	3.4660
C4	3.6533	2.3795	1.5114		1.5195	4.3984	4.0168	4.0168	2.1562	2.1562	1.0930	1.0930	2.1706	2.1706	2.1670
C5	4.8452	3.7375	2.5159	1.5195		5.7234	5.0414	5.0414	2.7616	2.7616	2.1588	2.1588	1.0926	1.0926	1.0907
H6	1.0897	2.0189	3.2559	4.3984	5.7234		1.7791	1.7791	3.5802	3.5802	4.5119	4.5119	5.9647	5.9647	6.5579
H7	1.0989	2.0737	2.6291	4.0168	5.0414	1.7791		1.7790	2.4071	2.9903	4.5288	4.1703	4.9848	5.2901	6.0057
H8	1.0989	2.0737	2.6291	4.0168	5.0414	1.7791	1.7790		2.9903	2.4071	4.1703	4.5288	5.2901	4.9848	6.0057
H9	2.5943	2.0612	1.1020	2.1562	2.7616	3.5802	2.4071	2.9903		1.7697	3.0497	2.4896	2.5803	3.1270	3.7631
H10	2.5943	2.0612	1.1020	2.1562	2.7616	3.5802	2.9903	2.4071	1.7697		2.4896	3.0497	3.1270	2.5803	3.7631
H11	3.9157	2.6008	2.1279	1.0930	2.1588	4.5119	4.5288	4.1703	3.0497	2.4896		1.7531	3.0742	2.5218	2.5037
H12	3.9157	2.6008	2.1279	1.0930	2.1588	4.5119	4.1703	4.5288	2.4896	3.0497	1.7531		2.5218	3.0742	2.5037
H13	5.0289	4.0731	2.7866	2.1706	1.0926	5.9647	4.9848	5.2901	2.5803	3.1270	3.0742	2.5218		1.7633	1.7617
H14	5.0289	4.0731	2.7866	2.1706	1.0926	5.9647	5.2901	4.9848	3.1270	2.5803	2.5218	3.0742	1.7633		1.7617
H15	5.7589	4.5403	3.4660	2.1670	1.0907	6.5579	6.0057	6.0057	3.7631	3.7631	2.5037	2.5037	1.7617	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.539	O2	C1	H6	107.797
O2	C1	H7	111.678	O2	C1	H8	111.678
O2	C3	C4	109.368	O2	C3	H9	110.105
O2	C3	H10	110.105	C3	C4	C5	112.219
C3	C4	H11	108.516	C3	C4	H12	108.516
C4	C3	H9	110.205	C4	C3	H10	110.205
C4	C5	H13	111.351	C4	C5	H14	111.351
C4	C5	H15	111.178	C5	C4	H11	110.382
C5	C4	H12	110.382	H6	C1	H7	108.765
H6	C1	H8	108.765	H7	C1	H8	108.084
H9	C3	H10	106.826	H11	C4	H12	106.639
H13	C5	H14	107.594	H13	C5	H15	107.587
H14	C5	H15	107.587

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

using model chemistry: HSEh1PBE/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	-0.100
2	O	-0.263
3	C	0.060
4	C	-0.163
5	C	-0.308
6	H	0.104
7	H	0.056
8	H	0.056
9	H	0.042
10	H	0.042
11	H	0.094
12	H	0.094
13	H	0.091
14	H	0.091
15	H	0.104

	x	y	z	Total
	0.237	0.986	0.000	1.014
CHELPG
AIM
ESP

	x	y	z
x	9.797	-0.472	0.000
y	-0.472	7.613	0.000
z	0.000	0.000	7.244

<r²>	179.553
(<r²>)^1/2	13.400

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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