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	hartrees
Energy at 0K	-230.509233
Energy at 298.15K
HF Energy	-233.657912
Nuclear repulsion energy	188.166039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3007	36.66
2	A'	3119	2995	36.43
3	A'	3053	2932	32.52
4	A'	3045	2924	23.20
5	A'	2984	2866	79.30
6	A'	2954	2836	41.22
7	A'	1561	1499	0.94
8	A'	1540	1478	7.16
9	A'	1534	1473	5.84
10	A'	1522	1462	1.91
11	A'	1505	1446	1.61
12	A'	1448	1391	25.95
13	A'	1442	1385	2.34
14	A'	1352	1298	6.38
15	A'	1243	1193	39.41
16	A'	1175	1128	143.07
17	A'	1138	1093	14.91
18	A'	1060	1018	2.73
19	A'	987	948	23.98
20	A'	916	880	5.62
21	A'	439	421	0.58
22	A'	409	393	2.87
23	A'	194	186	1.39
24	A"	3111	2988	69.34
25	A"	3085	2962	4.30
26	A"	3024	2903	73.37
27	A"	2978	2860	68.75
28	A"	1532	1471	6.25
29	A"	1515	1455	4.68
30	A"	1329	1277	0.11
31	A"	1283	1232	1.80
32	A"	1215	1167	5.26
33	A"	1183	1136	0.18
34	A"	912	876	1.95
35	A"	774	743	1.50
36	A"	245	235	1.02
37	A"	240	231	2.60
38	A"	116	111	2.44
39	A"	105	101	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	0.641	0.000
O2	-1.271	-0.285	0.000
C3	0.000	0.337	0.000
C4	1.076	-0.742	0.000
C5	2.492	-0.160	0.000
H6	-3.265	0.068	0.000
H7	-2.313	1.289	0.893
H8	-2.313	1.289	-0.893
H9	0.108	0.987	0.888
H10	0.108	0.987	-0.888
H11	0.927	-1.381	-0.880
H12	0.927	-1.381	0.880
H13	2.669	0.463	0.885
H14	2.669	0.463	-0.885
H15	3.244	-0.956	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4094	2.3531	3.6789	4.8917	1.0936	1.1029	1.1029	2.6207	2.6207	3.9354	3.9354	5.0836	5.0836	5.8020
O2	1.4094		1.4154	2.3909	3.7658	2.0248	2.0879	2.0879	2.0759	2.0759	2.6084	2.6084	4.1078	4.1078	4.5653
C3	2.3531	1.4154		1.5235	2.5414	3.2759	2.6557	2.6557	1.1054	1.1054	2.1405	2.1405	2.8153	2.8153	3.4927
C4	3.6789	2.3909	1.5235		1.5317	4.4156	4.0502	4.0502	2.1709	2.1709	1.0971	1.0971	2.1856	2.1856	2.1794
C5	4.8917	3.7658	2.5414	1.5317		5.7619	5.0978	5.0978	2.7906	2.7906	2.1715	2.1715	1.0970	1.0970	1.0952
H6	1.0936	2.0248	3.2759	4.4156	5.7619		1.7864	1.7864	3.6068	3.6068	4.5213	4.5213	6.0130	6.0130	6.5896
H7	1.1029	2.0879	2.6557	4.0502	5.0978	1.7864		1.7852	2.4400	3.0203	4.5563	4.1976	5.0505	5.3542	6.0599
H8	1.1029	2.0879	2.6557	4.0502	5.0978	1.7864	1.7852		3.0203	2.4400	4.1976	4.5563	5.3542	5.0505	6.0599
H9	2.6207	2.0759	1.1054	2.1709	2.7906	3.6068	2.4400	3.0203		1.7751	3.0655	2.5049	2.6143	3.1587	3.7947
H10	2.6207	2.0759	1.1054	2.1709	2.7906	3.6068	3.0203	2.4400	1.7751		2.5049	3.0655	3.1587	2.6143	3.7947
H11	3.9354	2.6084	2.1405	1.0971	2.1715	4.5213	4.5563	4.1976	3.0655	2.5049		1.7593	3.0906	2.5372	2.5152
H12	3.9354	2.6084	2.1405	1.0971	2.1715	4.5213	4.1976	4.5563	2.5049	3.0655	1.7593		2.5372	3.0906	2.5152
H13	5.0836	4.1078	2.8153	2.1856	1.0970	6.0130	5.0505	5.3542	2.6143	3.1587	3.0906	2.5372		1.7704	1.7689
H14	5.0836	4.1078	2.8153	2.1856	1.0970	6.0130	5.3542	5.0505	3.1587	2.6143	2.5372	3.0906	1.7704		1.7689
H15	5.8020	4.5653	3.4927	2.1794	1.0952	6.5896	6.0599	6.0599	3.7947	3.7947	2.5152	2.5152	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.817	O2	C1	H6	107.319
O2	C1	H7	111.846	O2	C1	H8	111.846
O2	C3	C4	108.832	O2	C3	H9	110.266
O2	C3	H10	110.266	C3	C4	C5	112.577
C3	C4	H11	108.433	C3	C4	H12	108.433
C4	C3	H9	110.325	C4	C3	H10	110.325
C4	C5	H13	111.422	C4	C5	H14	111.422
C4	C5	H15	111.032	C5	C4	H11	110.294
C5	C4	H12	110.294	H6	C1	H7	108.846
H6	C1	H8	108.846	H7	C1	H8	108.066
H9	C3	H10	106.820	H11	C4	H12	106.603
H13	C5	H14	107.599	H13	C5	H15	107.587
H14	C5	H15	107.587

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

using model chemistry: B3LYP/6-31G*

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	-0.190
2	O	-0.462
3	C	0.001
4	C	-0.264
5	C	-0.452
6	H	0.156
7	H	0.127
8	H	0.127
9	H	0.112
10	H	0.112
11	H	0.147
12	H	0.147
13	H	0.144
14	H	0.144
15	H	0.149

	x	y	z	Total
	0.222	1.060	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	8.486	-0.386	0.000
y	-0.386	6.530	0.000
z	0.000	0.000	6.367

<r²>	181.862
(<r²>)^1/2	13.486

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

using model chemistry: B3LYP/6-31G*

States and conformations

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