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	hartrees
Energy at 0K	-232.987054
Energy at 298.15K
HF Energy	-233.359205
Nuclear repulsion energy	187.878522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3027	26.06
2	A'	3049	3018	28.68
3	A'	2978	2948	33.94
4	A'	2973	2942	15.22
5	A'	2891	2861	76.48
6	A'	2855	2826	43.38
7	A'	1481	1466	1.68
8	A'	1459	1444	7.26
9	A'	1452	1437	4.59
10	A'	1440	1425	2.00
11	A'	1428	1413	0.68
12	A'	1373	1358	19.47
13	A'	1359	1345	1.35
14	A'	1282	1269	4.03
15	A'	1190	1178	29.51
16	A'	1138	1127	145.95
17	A'	1096	1085	6.88
18	A'	1041	1030	2.23
19	A'	968	958	19.83
20	A'	884	875	6.27
21	A'	429	425	0.53
22	A'	396	392	2.39
23	A'	186	184	1.12
24	A"	3048	3017	45.56
25	A"	3017	2986	6.51
26	A"	2932	2902	59.03
27	A"	2881	2851	67.69
28	A"	1452	1437	5.97
29	A"	1432	1417	5.41
30	A"	1266	1253	0.11
31	A"	1222	1210	2.02
32	A"	1163	1151	4.18
33	A"	1133	1121	0.06
34	A"	869	860	1.57
35	A"	741	733	2.13
36	A"	241	239	2.46
37	A"	237	235	0.04
38	A"	113	111	2.42
39	A"	103	102	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.675	0.000
O2	-1.279	-0.281	0.000
C3	0.000	0.329	0.000
C4	1.068	-0.759	0.000
C5	2.487	-0.182	0.000
H6	-3.271	0.126	0.000
H7	-2.281	1.330	0.898
H8	-2.281	1.330	-0.898
H9	0.118	0.987	0.893
H10	0.118	0.987	-0.893
H11	0.912	-1.401	-0.884
H12	0.912	-1.401	0.884
H13	2.666	0.445	0.890
H14	2.666	0.445	-0.890
H15	3.242	-0.983	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4108	2.3422	3.6755	4.8791	1.1011	1.1115	1.1115	2.6116	2.6116	3.9392	3.9392	5.0665	5.0665	5.8008
O2	1.4108		1.4166	2.3946	3.7665	2.0340	2.0981	2.0981	2.0863	2.0863	2.6149	2.6149	4.1082	4.1082	4.5751
C3	2.3422	1.4166		1.5246	2.5387	3.2777	2.6471	2.6471	1.1149	1.1149	2.1468	2.1468	2.8128	2.8128	3.4978
C4	3.6755	2.3946	1.5246		1.5316	4.4286	4.0471	4.0471	2.1786	2.1786	1.1040	1.1040	2.1898	2.1898	2.1860
C5	4.8791	3.7665	2.5387	1.5316		5.7663	5.0811	5.0811	2.7883	2.7883	2.1785	2.1785	1.1032	1.1032	1.1012
H6	1.1011	2.0340	3.2777	4.4286	5.7663		1.7985	1.7985	3.6088	3.6088	4.5408	4.5408	6.0121	6.0121	6.6075
H7	1.1115	2.0981	2.6471	4.0471	5.0811	1.7985		1.7950	2.4228	3.0125	4.5636	4.2013	5.0250	5.3333	6.0544
H8	1.1115	2.0981	2.6471	4.0471	5.0811	1.7985	1.7950		3.0125	2.4228	4.2013	4.5636	5.3333	5.0250	6.0544
H9	2.6116	2.0863	1.1149	2.1786	2.7883	3.6088	2.4228	3.0125		1.7857	3.0806	2.5163	2.6051	3.1565	3.7999
H10	2.6116	2.0863	1.1149	2.1786	2.7883	3.6088	3.0125	2.4228	1.7857		2.5163	3.0806	3.1565	2.6051	3.7999
H11	3.9392	2.6149	2.1468	1.1040	2.1785	4.5408	4.5636	4.2013	3.0806	2.5163		1.7689	3.1033	2.5463	2.5268
H12	3.9392	2.6149	2.1468	1.1040	2.1785	4.5408	4.2013	4.5636	2.5163	3.0806	1.7689		2.5463	3.1033	2.5268
H13	5.0665	4.1082	2.8128	2.1898	1.1032	6.0121	5.0250	5.3333	2.6051	3.1565	3.1033	2.5463		1.7790	1.7787
H14	5.0665	4.1082	2.8128	2.1898	1.1032	6.0121	5.3333	5.0250	3.1565	2.6051	2.5463	3.1033	1.7790		1.7787
H15	5.8008	4.5751	3.4978	2.1860	1.1012	6.6075	6.0544	6.0544	3.7999	3.7999	2.5268	2.5268	1.7787	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.867	O2	C1	H6	107.501
O2	C1	H7	112.031	O2	C1	H8	112.031
O2	C3	C4	108.953	O2	C3	H9	110.435
O2	C3	H10	110.435	C3	C4	C5	112.339
C3	C4	H11	108.454	C3	C4	H12	108.454
C4	C3	H9	110.290	C4	C3	H10	110.290
C4	C5	H13	111.390	C4	C5	H14	111.390
C4	C5	H15	111.209	C5	C4	H11	110.452
C5	C4	H12	110.452	H6	C1	H7	108.748
H6	C1	H8	108.748	H7	C1	H8	107.699
H9	C3	H10	106.424	H11	C4	H12	106.484
H13	C5	H14	107.472	H13	C5	H15	107.590
H14	C5	H15	107.590

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.271
2	O	-0.194
3	C	-0.064
4	C	-0.210
5	C	-0.415
6	H	0.134
7	H	0.110
8	H	0.110
9	H	0.089
10	H	0.089
11	H	0.119
12	H	0.119
13	H	0.127
14	H	0.127
15	H	0.129

	x	y	z	Total
	0.257	0.861	0.000	0.899
CHELPG
AIM
ESP

	x	y	z
x	9.335	-0.510	0.000
y	-0.510	7.031	0.000
z	0.000	0.000	6.769

<r²>	181.753
(<r²>)^1/2	13.482

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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