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	hartrees
Energy at 0K	-233.322993
Energy at 298.15K
HF Energy	-233.553238
Nuclear repulsion energy	189.156587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3025	27.86
2	A'	3147	3014	30.79
3	A'	3074	2944	25.48
4	A'	3057	2928	29.67
5	A'	3002	2875	81.11
6	A'	2974	2849	45.93
7	A'	1500	1437	5.59
8	A'	1483	1421	4.51
9	A'	1476	1414	6.63
10	A'	1469	1407	2.21
11	A'	1454	1393	0.27
12	A'	1410	1351	12.42
13	A'	1392	1333	4.80
14	A'	1313	1257	3.39
15	A'	1228	1176	64.48
16	A'	1189	1139	126.27
17	A'	1128	1080	9.08
18	A'	1080	1034	3.03
19	A'	1006	964	22.91
20	A'	909	871	6.12
21	A'	438	420	0.76
22	A'	404	387	2.89
23	A'	189	181	1.24
24	A"	3138	3006	58.49
25	A"	3114	2983	1.46
26	A"	3057	2929	55.44
27	A"	3008	2881	58.88
28	A"	1475	1413	7.12
29	A"	1462	1401	8.07
30	A"	1300	1245	0.24
31	A"	1253	1200	1.83
32	A"	1184	1134	4.86
33	A"	1157	1108	0.21
34	A"	889	852	1.26
35	A"	752	721	1.61
36	A"	235	225	1.06
37	A"	226	216	2.25
38	A"	106	102	2.76
39	A"	103	99	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.312	0.647	0.000
O2	-1.268	-0.290	0.000
C3	0.000	0.324	0.000
C4	1.070	-0.743	0.000
C5	2.471	-0.152	0.000
H6	-3.254	0.091	0.000
H7	-2.276	1.291	0.894
H8	-2.276	1.291	-0.894
H9	0.103	0.973	0.889
H10	0.103	0.973	-0.889
H11	0.926	-1.381	-0.880
H12	0.926	-1.381	0.880
H13	2.642	0.472	0.885
H14	2.642	0.472	-0.885
H15	3.230	-0.941	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4028	2.3346	3.6569	4.8495	1.0932	1.1023	1.1023	2.5943	2.5943	3.9210	3.9210	5.0356	5.0356	5.7653
O2	1.4028		1.4086	2.3817	3.7414	2.0219	2.0766	2.0766	2.0648	2.0648	2.6037	2.6037	4.0804	4.0804	4.5448
C3	2.3346	1.4086		1.5112	2.5165	3.2619	2.6290	2.6290	1.1051	1.1051	2.1307	2.1307	2.7902	2.7902	3.4690
C4	3.6569	2.3817	1.5112		1.5201	4.4035	4.0161	4.0161	2.1606	2.1606	1.0966	1.0966	2.1748	2.1748	2.1688
C5	4.8495	3.7414	2.5165	1.5201		5.7297	5.0410	5.0410	2.7680	2.7680	2.1612	2.1612	1.0968	1.0968	1.0948
H6	1.0932	2.0219	3.2619	4.4035	5.7297		1.7875	1.7875	3.5826	3.5826	4.5179	4.5179	5.9737	5.9737	6.5652
H7	1.1023	2.0766	2.6290	4.0161	5.0410	1.7875		1.7878	2.3999	2.9895	4.5317	4.1701	4.9851	5.2931	6.0077
H8	1.1023	2.0766	2.6290	4.0161	5.0410	1.7875	1.7878		2.9895	2.3999	4.1701	4.5317	5.2931	4.9851	6.0077
H9	2.5943	2.0648	1.1051	2.1606	2.7680	3.5826	2.3999	2.9895		1.7773	3.0571	2.4936	2.5876	3.1373	3.7723
H10	2.5943	2.0648	1.1051	2.1606	2.7680	3.5826	2.9895	2.3999	1.7773		2.4936	3.0571	3.1373	2.5876	3.7723
H11	3.9210	2.6037	2.1307	1.0966	2.1612	4.5179	4.5317	4.1701	3.0571	2.4936		1.7601	3.0813	2.5253	2.5050
H12	3.9210	2.6037	2.1307	1.0966	2.1612	4.5179	4.1701	4.5317	2.4936	3.0571	1.7601		2.5253	3.0813	2.5050
H13	5.0356	4.0804	2.7902	2.1748	1.0968	5.9737	4.9851	5.2931	2.5876	3.1373	3.0813	2.5253		1.7708	1.7685
H14	5.0356	4.0804	2.7902	2.1748	1.0968	5.9737	5.2931	4.9851	3.1373	2.5876	2.5253	3.0813	1.7708		1.7685
H15	5.7653	4.5448	3.4690	2.1688	1.0948	6.5652	6.0077	6.0077	3.7723	3.7723	2.5050	2.5050	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.282	O2	C1	H6	107.550
O2	C1	H7	111.423	O2	C1	H8	111.423
O2	C3	C4	109.259	O2	C3	H9	109.868
O2	C3	H10	109.868	C3	C4	C5	112.230
C3	C4	H11	108.531	C3	C4	H12	108.531
C4	C3	H9	110.383	C4	C3	H10	110.383
C4	C5	H13	111.388	C4	C5	H14	111.388
C4	C5	H15	111.029	C5	C4	H11	110.313
C5	C4	H12	110.313	H6	C1	H7	109.007
H6	C1	H8	109.007	H7	C1	H8	108.379
H9	C3	H10	107.059	H11	C4	H12	106.744
H13	C5	H14	107.660	H13	C5	H15	107.594
H14	C5	H15	107.594

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.912
2	O	-0.539
3	C	0.947
4	C	0.677
5	C	0.599
6	H	-0.377
7	H	-0.145
8	H	-0.145
9	H	-0.385
10	H	-0.385
11	H	-0.297
12	H	-0.297
13	H	-0.182
14	H	-0.182
15	H	-0.200

	x	y	z	Total
	0.293	1.032	0.000	1.072
CHELPG
AIM
ESP

	x	y	z
x	10.330	-0.441	0.000
y	-0.441	8.162	0.000
z	0.000	0.000	7.649

<r²>	180.008
(<r²>)^1/2	13.417

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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