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	hartrees
Energy at 0K	-231.860461
Energy at 298.15K
HF Energy	-233.603948
Nuclear repulsion energy	186.145714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3046	31.51
2	A'	3123	3005	44.92
3	A'	3057	2941	25.86
4	A'	3037	2922	37.67
5	A'	2999	2885	75.15
6	A'	2972	2860	41.44
7	A'	1573	1514	1.70
8	A'	1560	1501	5.74
9	A'	1553	1494	2.82
10	A'	1547	1488	8.15
11	A'	1500	1444	1.12
12	A'	1465	1409	6.89
13	A'	1430	1376	15.26
14	A'	1365	1313	3.53
15	A'	1214	1168	12.12
16	A'	1149	1106	5.97
17	A'	1081	1040	128.99
18	A'	1063	1023	1.55
19	A'	935	899	1.94
20	A'	898	864	20.49
21	A'	420	404	1.29
22	A'	394	379	3.21
23	A'	182	175	2.37
24	A"	3120	3002	88.04
25	A"	3092	2975	0.08
26	A"	3056	2940	77.75
27	A"	3009	2895	68.69
28	A"	1557	1498	7.94
29	A"	1535	1477	6.84
30	A"	1339	1288	0.01
31	A"	1284	1235	0.55
32	A"	1200	1154	4.10
33	A"	1157	1113	0.42
34	A"	924	889	1.87
35	A"	786	756	2.53
36	A"	235	226	0.00
37	A"	219	210	4.50
38	A"	110	106	4.70
39	A"	96	93	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.422	0.471	0.000
O2	-1.252	-0.390	0.000
C3	0.000	0.357	0.000
C4	1.138	-0.658	0.000
C5	2.520	0.017	0.000
H6	-3.286	-0.194	0.000
H7	-2.449	1.110	0.895
H8	-2.449	1.110	-0.895
H9	0.049	1.005	0.891
H10	0.049	1.005	-0.891
H11	1.028	-1.302	-0.881
H12	1.028	-1.302	0.881
H13	2.654	0.649	0.887
H14	2.654	0.649	-0.887
H15	3.319	-0.732	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4525	2.4247	3.7351	4.9632	1.0901	1.0996	1.0996	2.6807	2.6807	3.9779	3.9779	5.1559	5.1559	5.8660
O2	1.4525		1.4582	2.4054	3.7945	2.0427	2.1170	2.1170	2.1056	2.1056	2.6093	2.6093	4.1381	4.1381	4.5843
C3	2.4247	1.4582		1.5254	2.5432	3.3314	2.7135	2.7135	1.1026	1.1026	2.1414	2.1414	2.8133	2.8133	3.4934
C4	3.7351	2.4054	1.5254		1.5384	4.4480	4.0980	4.0980	2.1784	2.1784	1.0964	1.0964	2.1892	2.1892	2.1824
C5	4.9632	3.7945	2.5432	1.5384		5.8097	5.1659	5.1659	2.8063	2.8063	2.1775	2.1775	1.0969	1.0969	1.0950
H6	1.0901	2.0427	3.3314	4.4480	5.8097		1.7892	1.7892	3.6541	3.6541	4.5400	4.5400	6.0642	6.0642	6.6267
H7	1.0996	2.1170	2.7135	4.0980	5.1659	1.7892		1.7892	2.5003	3.0725	4.5890	4.2316	5.1235	5.4243	6.1207
H8	1.0996	2.1170	2.7135	4.0980	5.1659	1.7892	1.7892		3.0725	2.5003	4.2316	4.5890	5.4243	5.1235	6.1207
H9	2.6807	2.1056	1.1026	2.1784	2.8063	3.6541	2.5003	3.0725		1.7821	3.0689	2.5057	2.6288	3.1735	3.8082
H10	2.6807	2.1056	1.1026	2.1784	2.8063	3.6541	3.0725	2.5003	1.7821		2.5057	3.0689	3.1735	2.6288	3.8082
H11	3.9779	2.6093	2.1414	1.0964	2.1775	4.5400	4.5890	4.2316	3.0689	2.5057		1.7620	3.0938	2.5392	2.5198
H12	3.9779	2.6093	2.1414	1.0964	2.1775	4.5400	4.2316	4.5890	2.5057	3.0689	1.7620		2.5392	3.0938	2.5198
H13	5.1559	4.1381	2.8133	2.1892	1.0969	6.0642	5.1235	5.4243	2.6288	3.1735	3.0938	2.5392		1.7733	1.7705
H14	5.1559	4.1381	2.8133	2.1892	1.0969	6.0642	5.4243	5.1235	3.1735	2.6288	2.5392	3.0938	1.7733		1.7705
H15	5.8660	4.5843	3.4934	2.1824	1.0950	6.6267	6.1207	6.1207	3.8082	3.8082	2.5198	2.5198	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.817	O2	C1	H6	106.028
O2	C1	H7	111.348	O2	C1	H8	111.348
O2	C3	C4	107.433	O2	C3	H9	109.839
O2	C3	H10	109.839	C3	C4	C5	112.215
C3	C4	H11	108.415	C3	C4	H12	108.415
C4	C3	H9	110.953	C4	C3	H10	110.953
C4	C5	H13	111.244	C4	C5	H14	111.244
C4	C5	H15	110.816	C5	C4	H11	110.342
C5	C4	H12	110.342	H6	C1	H7	109.591
H6	C1	H8	109.591	H7	C1	H8	108.889
H9	C3	H10	107.830	H11	C4	H12	106.938
H13	C5	H14	107.864	H13	C5	H15	107.757
H14	C5	H15	107.757

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

using model chemistry: TPSSh/6-31G

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	-0.192
2	O	-0.531
3	C	-0.028
4	C	-0.290
5	C	-0.460
6	H	0.172
7	H	0.139
8	H	0.139
9	H	0.134
10	H	0.134
11	H	0.165
12	H	0.165
13	H	0.148
14	H	0.148
15	H	0.155

	x	y	z	Total
	0.156	1.483	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	8.705	-0.256	0.000
y	-0.256	6.499	0.000
z	0.000	0.000	6.311

<r²>	185.243
(<r²>)^1/2	13.610

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

using model chemistry: TPSSh/6-31G

States and conformations

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