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	hartrees
Energy at 0K	-233.341136
Energy at 298.15K
HF Energy	-233.394354
Nuclear repulsion energy	188.957150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3017	27.27
2	A'	3146	3006	29.20
3	A'	3071	2934	26.54
4	A'	3057	2920	29.35
5	A'	3000	2866	84.20
6	A'	2971	2838	47.47
7	A'	1528	1460	4.29
8	A'	1509	1441	10.13
9	A'	1504	1436	6.99
10	A'	1494	1427	2.20
11	A'	1480	1414	0.09
12	A'	1431	1367	17.66
13	A'	1418	1354	5.51
14	A'	1332	1273	2.32
15	A'	1241	1185	74.01
16	A'	1200	1146	115.66
17	A'	1137	1086	7.83
18	A'	1078	1030	3.83
19	A'	1009	964	25.77
20	A'	917	876	7.14
21	A'	442	422	0.71
22	A'	410	392	3.14
23	A'	194	185	1.52
24	A"	3137	2997	55.25
25	A"	3112	2973	2.30
26	A"	3055	2918	57.43
27	A"	3005	2870	63.45
28	A"	1503	1436	9.78
29	A"	1489	1423	9.09
30	A"	1315	1257	0.28
31	A"	1271	1214	2.22
32	A"	1197	1144	5.57
33	A"	1171	1119	0.12
34	A"	902	861	1.89
35	A"	765	731	1.75
36	A"	244	233	1.24
37	A"	235	224	3.12
38	A"	113	108	3.50
39	A"	105	100	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.646	0.000
O2	-1.268	-0.285	0.000
C3	0.000	0.327	0.000
C4	1.071	-0.744	0.000
C5	2.476	-0.156	0.000
H6	-3.254	0.084	0.000
H7	-2.288	1.290	0.893
H8	-2.288	1.290	-0.893
H9	0.108	0.975	0.888
H10	0.108	0.975	-0.888
H11	0.924	-1.383	-0.879
H12	0.924	-1.383	0.879
H13	2.649	0.468	0.884
H14	2.649	0.468	-0.884
H15	3.234	-0.945	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4031	2.3393	3.6626	4.8604	1.0923	1.1016	1.1016	2.6035	2.6035	3.9242	3.9242	5.0481	5.0481	5.7751
O2	1.4031		1.4083	2.3836	3.7467	2.0201	2.0782	2.0782	2.0666	2.0666	2.6048	2.6048	4.0861	4.0861	4.5504
C3	2.3393	1.4083		1.5151	2.5230	3.2632	2.6379	2.6379	1.1049	1.1049	2.1337	2.1337	2.7966	2.7966	3.4754
C4	3.6626	2.3836	1.5151		1.5238	4.4036	4.0270	4.0270	2.1622	2.1622	1.0964	1.0964	2.1781	2.1781	2.1727
C5	4.8604	3.7467	2.5230	1.5238		5.7355	5.0581	5.0581	2.7713	2.7713	2.1650	2.1650	1.0960	1.0960	1.0940
H6	1.0923	2.0201	3.2632	4.4036	5.7355		1.7850	1.7850	3.5895	3.5895	4.5150	4.5150	5.9817	5.9817	6.5694
H7	1.1016	2.0782	2.6379	4.0270	5.0581	1.7850		1.7866	2.4158	3.0018	4.5391	4.1787	5.0050	5.3114	6.0236
H8	1.1016	2.0782	2.6379	4.0270	5.0581	1.7850	1.7866		3.0018	2.4158	4.1787	4.5391	5.3114	5.0050	6.0236
H9	2.6035	2.0666	1.1049	2.1622	2.7713	3.5895	2.4158	3.0018		1.7769	3.0583	2.4956	2.5920	3.1403	3.7753
H10	2.6035	2.0666	1.1049	2.1622	2.7713	3.5895	3.0018	2.4158	1.7769		2.4956	3.0583	3.1403	2.5920	3.7753
H11	3.9242	2.6048	2.1337	1.0964	2.1650	4.5150	4.5391	4.1787	3.0583	2.4956		1.7587	3.0841	2.5300	2.5101
H12	3.9242	2.6048	2.1337	1.0964	2.1650	4.5150	4.1787	4.5391	2.4956	3.0583	1.7587		2.5300	3.0841	2.5101
H13	5.0481	4.0861	2.7966	2.1781	1.0960	5.9817	5.0050	5.3114	2.5920	3.1403	3.0841	2.5300		1.7689	1.7664
H14	5.0481	4.0861	2.7966	2.1781	1.0960	5.9817	5.3114	5.0050	3.1403	2.5920	2.5300	3.0841	1.7689		1.7664
H15	5.7751	4.5504	3.4754	2.1727	1.0940	6.5694	6.0236	6.0236	3.7753	3.7753	2.5101	2.5101	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.623	O2	C1	H6	107.444
O2	C1	H7	111.579	O2	C1	H8	111.579
O2	C3	C4	109.184	O2	C3	H9	110.042
O2	C3	H10	110.042	C3	C4	C5	112.241
C3	C4	H11	108.510	C3	C4	H12	108.510
C4	C3	H9	110.250	C4	C3	H10	110.250
C4	C5	H13	111.438	C4	C5	H14	111.438
C4	C5	H15	111.120	C5	C4	H11	110.372
C5	C4	H12	110.372	H6	C1	H7	108.898
H6	C1	H8	108.898	H7	C1	H8	108.379
H9	C3	H10	107.054	H11	C4	H12	106.648
H13	C5	H14	107.600	H13	C5	H15	107.522
H14	C5	H15	107.522

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.208
2	O	-0.303
3	C	-0.289
4	C	-0.170
5	C	-0.612
6	H	0.164
7	H	0.141
8	H	0.141
9	H	0.138
10	H	0.138
11	H	0.178
12	H	0.178
13	H	0.166
14	H	0.166
15	H	0.173

	x	y	z	Total
	0.289	1.187	0.000	1.221
CHELPG
AIM
ESP

	x	y	z
x	9.246	-0.338	0.000
y	-0.338	7.445	0.000
z	0.000	0.000	7.041

<r²>	180.519
(<r²>)^1/2	13.436

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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