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	hartrees
Energy at 0K	-233.221978
Energy at 298.15K
HF Energy	-233.482332
Nuclear repulsion energy	189.445884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3011	26.48
2	A'	3122	3003	28.54
3	A'	3051	2935	28.62
4	A'	3042	2925	22.74
5	A'	2983	2869	77.75
6	A'	2953	2840	44.65
7	A'	1518	1460	6.15
8	A'	1501	1444	7.00
9	A'	1495	1438	5.18
10	A'	1485	1428	2.35
11	A'	1472	1416	0.05
12	A'	1423	1368	15.35
13	A'	1409	1355	2.16
14	A'	1332	1281	2.68
15	A'	1235	1187	48.12
16	A'	1188	1142	143.60
17	A'	1133	1090	10.60
18	A'	1073	1032	3.68
19	A'	1003	965	23.64
20	A'	915	880	6.21
21	A'	441	424	0.70
22	A'	409	394	2.91
23	A'	193	186	1.29
24	A"	3112	2994	52.51
25	A"	3085	2967	3.11
26	A"	3029	2913	53.89
27	A"	2979	2865	56.52
28	A"	1495	1438	7.76
29	A"	1482	1426	8.20
30	A"	1315	1265	0.29
31	A"	1268	1220	1.81
32	A"	1195	1149	4.90
33	A"	1169	1124	0.23
34	A"	899	865	1.42
35	A"	760	731	1.92
36	A"	242	233	0.59
37	A"	231	222	2.59
38	A"	112	108	2.49
39	A"	105	101	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.650	0.000
O2	-1.268	-0.287	0.000
C3	0.000	0.320	0.000
C4	1.070	-0.746	0.000
C5	2.468	-0.152	0.000
H6	-3.250	0.100	0.000
H7	-2.274	1.293	0.890
H8	-2.274	1.293	-0.890
H9	0.107	0.968	0.885
H10	0.107	0.968	-0.885
H11	0.927	-1.383	-0.876
H12	0.927	-1.383	0.876
H13	2.636	0.471	0.881
H14	2.636	0.471	-0.881
H15	3.228	-0.934	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4005	2.3327	3.6559	4.8444	1.0892	1.0984	1.0984	2.5929	2.5929	3.9211	3.9211	5.0269	5.0269	5.7598
O2	1.4005		1.4058	2.3824	3.7386	2.0189	2.0730	2.0730	2.0610	2.0610	2.6055	2.6055	4.0737	4.0737	4.5427
C3	2.3327	1.4058		1.5102	2.5130	3.2570	2.6280	2.6280	1.1017	1.1017	2.1282	2.1282	2.7839	2.7839	3.4635
C4	3.6559	2.3824	1.5102		1.5191	4.4013	4.0156	4.0156	2.1554	2.1554	1.0931	1.0931	2.1706	2.1706	2.1668
C5	4.8444	3.7386	2.5130	1.5191		5.7233	5.0363	5.0363	2.7591	2.7591	2.1583	2.1583	1.0926	1.0926	1.0906
H6	1.0892	2.0189	3.2570	4.4013	5.7233		1.7796	1.7796	3.5781	3.5781	4.5179	4.5179	5.9631	5.9631	6.5599
H7	1.0984	2.0730	2.6280	4.0156	5.0363	1.7796		1.7799	2.4027	2.9873	4.5303	4.1718	4.9783	5.2841	6.0019
H8	1.0984	2.0730	2.6280	4.0156	5.0363	1.7796	1.7799		2.9873	2.4027	4.1718	4.5303	5.2841	4.9783	6.0019
H9	2.5929	2.0610	1.1017	2.1554	2.7591	3.5781	2.4027	2.9873		1.7701	3.0499	2.4898	2.5777	3.1249	3.7608
H10	2.5929	2.0610	1.1017	2.1554	2.7591	3.5781	2.9873	2.4027	1.7701		2.4898	3.0499	3.1249	2.5777	3.7608
H11	3.9211	2.6055	2.1282	1.0931	2.1583	4.5179	4.5303	4.1718	3.0499	2.4898		1.7528	3.0740	2.5218	2.5030
H12	3.9211	2.6055	2.1282	1.0931	2.1583	4.5179	4.1718	4.5303	2.4898	3.0499	1.7528		2.5218	3.0740	2.5030
H13	5.0269	4.0737	2.7839	2.1706	1.0926	5.9631	4.9783	5.2841	2.5777	3.1249	3.0740	2.5218		1.7630	1.7613
H14	5.0269	4.0737	2.7839	2.1706	1.0926	5.9631	5.2841	4.9783	3.1249	2.5777	2.5218	3.0740	1.7630		1.7613
H15	5.7598	4.5427	3.4635	2.1668	1.0906	6.5599	6.0019	6.0019	3.7608	3.7608	2.5030	2.5030	1.7613	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.452	O2	C1	H6	107.708
O2	C1	H7	111.539	O2	C1	H8	111.539
O2	C3	C4	109.517	O2	C3	H9	109.959
O2	C3	H10	109.959	C3	C4	C5	112.105
C3	C4	H11	108.613	C3	C4	H12	108.613
C4	C3	H9	110.239	C4	C3	H10	110.239
C4	C5	H13	111.380	C4	C5	H14	111.380
C4	C5	H15	111.194	C5	C4	H11	110.363
C5	C4	H12	110.363	H6	C1	H7	108.878
H6	C1	H8	108.878	H7	C1	H8	108.238
H9	C3	H10	106.897	H11	C4	H12	106.605
H13	C5	H14	107.568	H13	C5	H15	107.560
H14	C5	H15	107.560

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

using model chemistry: HSEh1PBE/aug-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	-0.700
2	O	-0.511
3	C	-0.050
4	C	-0.205
5	C	-0.721
6	H	0.254
7	H	0.252
8	H	0.252
9	H	0.240
10	H	0.240
11	H	0.167
12	H	0.167
13	H	0.207
14	H	0.207
15	H	0.200

	x	y	z	Total
	0.293	1.019	0.000	1.060
CHELPG
AIM
ESP

	x	y	z
x	10.303	-0.445	0.000
y	-0.445	8.157	0.000
z	0.000	0.000	7.640

<r²>	179.670
(<r²>)^1/2	13.404

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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