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	hartrees
Energy at 0K	-232.506642
Energy at 298.15K
HF Energy	-233.424621
Nuclear repulsion energy	187.955210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3043	26.21
2	A'	3036	3036	28.64
3	A'	2964	2964	37.13
4	A'	2959	2959	15.75
5	A'	2891	2891	84.13
6	A'	2856	2856	48.34
7	A'	1470	1470	5.73
8	A'	1456	1456	6.03
9	A'	1449	1449	4.45
10	A'	1440	1440	3.52
11	A'	1422	1422	0.09
12	A'	1368	1368	12.98
13	A'	1358	1358	1.97
14	A'	1283	1283	2.28
15	A'	1185	1185	19.78
16	A'	1123	1123	145.96
17	A'	1092	1092	21.68
18	A'	1033	1033	2.71
19	A'	954	954	23.32
20	A'	884	884	6.77
21	A'	426	426	0.61
22	A'	396	396	2.96
23	A'	188	188	1.24
24	A"	3027	3027	50.13
25	A"	2997	2997	5.18
26	A"	2931	2931	57.24
27	A"	2878	2878	62.68
28	A"	1451	1451	7.96
29	A"	1433	1433	7.75
30	A"	1268	1268	0.21
31	A"	1222	1222	1.60
32	A"	1153	1153	4.65
33	A"	1128	1128	0.13
34	A"	871	871	1.34
35	A"	739	739	1.89
36	A"	236	236	0.49
37	A"	229	229	2.41
38	A"	110	110	3.02
39	A"	101	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	0.648	0.000
O2	-1.278	-0.297	0.000
C3	0.000	0.323	0.000
C4	1.081	-0.746	0.000
C5	2.487	-0.145	0.000
H6	-3.274	0.090	0.000
H7	-2.295	1.296	0.897
H8	-2.295	1.296	-0.897
H9	0.104	0.976	0.892
H10	0.104	0.976	-0.892
H11	0.940	-1.389	-0.883
H12	0.940	-1.389	0.883
H13	2.656	0.483	0.887
H14	2.656	0.483	-0.887
H15	3.254	-0.930	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4139	2.3518	3.6843	4.8809	1.0970	1.1070	1.1070	2.6118	2.6118	3.9518	3.9518	5.0662	5.0662	5.8024
O2	1.4139		1.4201	2.4011	3.7677	2.0331	2.0922	2.0922	2.0797	2.0797	2.6247	2.6247	4.1073	4.1073	4.5762
C3	2.3518	1.4201		1.5204	2.5304	3.2819	2.6491	2.6491	1.1107	1.1107	2.1431	2.1431	2.8049	2.8049	3.4873
C4	3.6843	2.4011	1.5204		1.5292	4.4342	4.0462	4.0462	2.1723	2.1723	1.1010	1.1010	2.1862	2.1862	2.1812
C5	4.8809	3.7677	2.5304	1.5292		5.7653	5.0739	5.0739	2.7808	2.7808	2.1727	2.1727	1.1001	1.1001	1.0982
H6	1.0970	2.0331	3.2819	4.4342	5.7653		1.7937	1.7937	3.6037	3.6037	4.5520	4.5520	6.0085	6.0085	6.6073
H7	1.1070	2.0922	2.6491	4.0462	5.0739	1.7937		1.7936	2.4195	3.0090	4.5651	4.2041	5.0170	5.3248	6.0460
H8	1.1070	2.0922	2.6491	4.0462	5.0739	1.7937	1.7936		3.0090	2.4195	4.2041	4.5651	5.3248	5.0170	6.0460
H9	2.6118	2.0797	1.1107	2.1723	2.7808	3.6037	2.4195	3.0090		1.7842	3.0732	2.5090	2.5997	3.1504	3.7893
H10	2.6118	2.0797	1.1107	2.1723	2.7808	3.6037	3.0090	2.4195	1.7842		2.5090	3.0732	3.1504	2.5997	3.7893
H11	3.9518	2.6247	2.1431	1.1010	2.1727	4.5520	4.5651	4.2041	3.0732	2.5090		1.7651	3.0957	2.5398	2.5194
H12	3.9518	2.6247	2.1431	1.1010	2.1727	4.5520	4.2041	4.5651	2.5090	3.0732	1.7651		2.5398	3.0957	2.5194
H13	5.0662	4.1073	2.8049	2.1862	1.1001	6.0085	5.0170	5.3248	2.5997	3.1504	3.0957	2.5398		1.7748	1.7728
H14	5.0662	4.1073	2.8049	2.1862	1.1001	6.0085	5.3248	5.0170	3.1504	2.5997	2.5398	3.0957	1.7748		1.7728
H15	5.8024	4.5762	3.4873	2.1812	1.0982	6.6073	6.0460	6.0460	3.7893	3.7893	2.5194	2.5194	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.165	O2	C1	H6	107.461
O2	C1	H7	111.607	O2	C1	H8	111.607
O2	C3	C4	109.439	O2	C3	H9	109.918
O2	C3	H10	109.918	C3	C4	C5	112.150
C3	C4	H11	108.629	C3	C4	H12	108.629
C4	C3	H9	110.335	C4	C3	H10	110.335
C4	C5	H13	111.460	C4	C5	H14	111.460
C4	C5	H15	111.178	C5	C4	H11	110.340
C5	C4	H12	110.340	H6	C1	H7	108.945
H6	C1	H8	108.945	H7	C1	H8	108.218
H9	C3	H10	106.866	H11	C4	H12	106.573
H13	C5	H14	107.542	H13	C5	H15	107.496
H14	C5	H15	107.496

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.016
2	O	-0.586
3	C	-0.011
4	C	-0.073
5	C	-0.431
6	H	0.107
7	H	0.097
8	H	0.097
9	H	0.112
10	H	0.112
11	H	0.110
12	H	0.110
13	H	0.128
14	H	0.128
15	H	0.116

	x	y	z	Total
	0.304	0.982	0.000	1.028
CHELPG
AIM
ESP

	x	y	z
x	10.847	-0.504	0.000
y	-0.504	8.381	0.000
z	0.000	0.000	7.825

<r²>	182.382
(<r²>)^1/2	13.505

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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