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	hartrees
Energy at 0K	-232.509873
Energy at 298.15K
HF Energy	-233.750927
Nuclear repulsion energy	188.556843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3000	31.54
2	A'	3091	2988	35.22
3	A'	3032	2931	33.56
4	A'	3023	2923	22.23
5	A'	2964	2865	81.34
6	A'	2937	2839	41.93
7	A'	1530	1479	3.39
8	A'	1511	1461	5.35
9	A'	1504	1454	5.65
10	A'	1496	1446	2.83
11	A'	1479	1430	0.28
12	A'	1428	1380	17.44
13	A'	1416	1369	1.52
14	A'	1341	1296	2.97
15	A'	1229	1188	28.73
16	A'	1155	1116	142.19
17	A'	1126	1088	31.91
18	A'	1049	1014	3.06
19	A'	971	939	23.75
20	A'	908	878	5.69
21	A'	435	421	0.58
22	A'	406	393	2.93
23	A'	192	185	1.23
24	A"	3084	2982	65.98
25	A"	3058	2956	2.77
26	A"	3001	2901	64.55
27	A"	2959	2860	61.47
28	A"	1503	1453	6.71
29	A"	1487	1438	6.10
30	A"	1319	1275	0.30
31	A"	1271	1229	1.71
32	A"	1199	1159	5.87
33	A"	1171	1132	0.36
34	A"	906	876	1.58
35	A"	768	743	1.54
36	A"	233	225	1.30
37	A"	228	221	1.90
38	A"	112	108	2.04
39	A"	102	99	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.339	0.619	0.000
O2	-1.268	-0.296	0.000
C3	0.000	0.332	0.000
C4	1.083	-0.731	0.000
C5	2.489	-0.134	0.000
H6	-3.262	0.043	0.000
H7	-2.322	1.262	0.889
H8	-2.322	1.262	-0.889
H9	0.100	0.979	0.885
H10	0.100	0.979	-0.885
H11	0.943	-1.369	-0.876
H12	0.943	-1.369	0.876
H13	2.658	0.489	0.881
H14	2.658	0.489	-0.881
H15	3.247	-0.916	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4091	2.3566	3.6792	4.8863	1.0886	1.0977	1.0977	2.6193	2.6193	3.9361	3.9361	5.0756	5.0756	5.7938
O2	1.4091		1.4148	2.3908	3.7600	2.0234	2.0813	2.0813	2.0684	2.0684	2.6088	2.6088	4.0988	4.0988	4.5575
C3	2.3566	1.4148		1.5182	2.5321	3.2753	2.6550	2.6550	1.1004	1.1004	2.1332	2.1332	2.8044	2.8044	3.4793
C4	3.6792	2.3908	1.5182		1.5275	4.4141	4.0452	4.0452	2.1623	2.1623	1.0922	1.0922	2.1781	2.1781	2.1721
C5	4.8863	3.7600	2.5321	1.5275		5.7540	5.0879	5.0879	2.7799	2.7799	2.1637	2.1637	1.0919	1.0919	1.0902
H6	1.0886	2.0234	3.2753	4.4141	5.7540		1.7783	1.7783	3.6007	3.6007	4.5219	4.5219	6.0020	6.0020	6.5802
H7	1.0977	2.0813	2.6550	4.0452	5.0879	1.7783		1.7787	2.4387	3.0157	4.5500	4.1937	5.0398	5.3417	6.0465
H8	1.0977	2.0813	2.6550	4.0452	5.0879	1.7783	1.7787		3.0157	2.4387	4.1937	4.5500	5.3417	5.0398	6.0465
H9	2.6193	2.0684	1.1004	2.1623	2.7799	3.6007	2.4387	3.0157		1.7692	3.0533	2.4948	2.6044	3.1466	3.7793
H10	2.6193	2.0684	1.1004	2.1623	2.7799	3.6007	3.0157	2.4387	1.7692		2.4948	3.0533	3.1466	2.6044	3.7793
H11	3.9361	2.6088	2.1332	1.0922	2.1637	4.5219	4.5500	4.1937	3.0533	2.4948		1.7516	3.0784	2.5277	2.5061
H12	3.9361	2.6088	2.1332	1.0922	2.1637	4.5219	4.1937	4.5500	2.4948	3.0533	1.7516		2.5277	3.0784	2.5061
H13	5.0756	4.0988	2.8044	2.1781	1.0919	6.0020	5.0398	5.3417	2.6044	3.1466	3.0784	2.5277		1.7625	1.7604
H14	5.0756	4.0988	2.8044	2.1781	1.0919	6.0020	5.3417	5.0398	3.1466	2.6044	2.5277	3.0784	1.7625		1.7604
H15	5.7938	4.5575	3.4793	2.1721	1.0902	6.5802	6.0465	6.0465	3.7793	3.7793	2.5061	2.5061	1.7604	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.135	O2	C1	H6	107.522
O2	C1	H7	111.647	O2	C1	H8	111.647
O2	C3	C4	109.153	O2	C3	H9	110.022
O2	C3	H10	110.022	C3	C4	C5	112.479
C3	C4	H11	108.509	C3	C4	H12	108.509
C4	C3	H9	110.309	C4	C3	H10	110.309
C4	C5	H13	111.426	C4	C5	H14	111.426
C4	C5	H15	111.052	C5	C4	H11	110.263
C5	C4	H12	110.263	H6	C1	H7	108.862
H6	C1	H8	108.862	H7	C1	H8	108.236
H9	C3	H10	107.009	H11	C4	H12	106.620
H13	C5	H14	107.619	H13	C5	H15	107.561
H14	C5	H15	107.561

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.090
2	O	-0.289
3	C	0.066
4	C	-0.151
5	C	-0.311
6	H	0.104
7	H	0.057
8	H	0.057
9	H	0.044
10	H	0.044
11	H	0.092
12	H	0.092
13	H	0.090
14	H	0.090
15	H	0.103

	x	y	z	Total
	0.216	1.016	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	9.927	-0.452	0.000
y	-0.452	7.653	0.000
z	0.000	0.000	7.288

<r²>	181.806
(<r²>)^1/2	13.484

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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