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	hartrees
Energy at 0K	-233.392537
Energy at 298.15K
HF Energy	-231.147232
Nuclear repulsion energy	188.006154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3018	15.57
2	A'	3065	3010	17.80
3	A'	3002	2948	15.93
4	A'	2980	2926	13.34
5	A'	2890	2838	60.80
6	A'	2859	2807	37.60
7	A'	1531	1504	3.75
8	A'	1510	1483	22.18
9	A'	1503	1475	2.91
10	A'	1489	1463	6.77
11	A'	1452	1426	1.49
12	A'	1403	1377	23.87
13	A'	1374	1349	8.04
14	A'	1307	1284	0.16
15	A'	1181	1160	30.24
16	A'	1147	1126	89.86
17	A'	1114	1094	20.42
18	A'	1065	1046	0.52
19	A'	966	948	9.03
20	A'	904	888	19.62
21	A'	432	424	1.71
22	A'	403	396	3.28
23	A'	180	177	2.18
24	A"	3064	3009	31.55
25	A"	3037	2982	0.03
26	A"	2927	2874	56.58
27	A"	2883	2831	68.61
28	A"	1502	1475	15.52
29	A"	1476	1450	13.37
30	A"	1300	1276	0.03
31	A"	1241	1219	0.97
32	A"	1173	1152	1.54
33	A"	1131	1110	0.00
34	A"	910	894	2.78
35	A"	780	766	6.54
36	A"	258	253	2.31
37	A"	244	240	0.93
38	A"	124	122	4.33
39	A"	106	104	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.344	0.552	0.000
O2	-1.250	-0.370	0.000
C3	0.000	0.331	0.000
C4	1.102	-0.702	0.000
C5	2.468	-0.037	0.000
H6	-3.270	-0.044	0.000
H7	-2.340	1.213	0.897
H8	-2.340	1.213	-0.897
H9	0.094	0.991	0.897
H10	0.094	0.991	-0.897
H11	0.971	-1.344	-0.890
H12	0.971	-1.344	0.890
H13	2.592	0.602	0.894
H14	2.592	0.602	-0.894
H15	3.281	-0.783	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4307	2.3544	3.6667	4.8483	1.1019	1.1139	1.1139	2.6342	2.6342	3.9213	3.9213	5.0164	5.0164	5.7816
O2	1.4307		1.4333	2.3752	3.7335	2.0462	2.1204	2.1204	2.1129	2.1129	2.5835	2.5835	4.0628	4.0628	4.5503
C3	2.3544	1.4333		1.5098	2.4957	3.2919	2.6563	2.6563	1.1177	1.1177	2.1307	2.1307	2.7551	2.7551	3.4652
C4	3.6667	2.3752	1.5098		1.5195	4.4212	4.0387	4.0387	2.1647	2.1647	1.1055	1.1055	2.1724	2.1724	2.1811
C5	4.8483	3.7335	2.4957	1.5195		5.7388	5.0481	5.0481	2.7388	2.7388	2.1775	2.1775	1.1059	1.1059	1.1032
H6	1.1019	2.0462	3.2919	4.4212	5.7388		1.8031	1.8031	3.6324	3.6324	4.5245	4.5245	5.9652	5.9652	6.5932
H7	1.1139	2.1204	2.6563	4.0387	5.0481	1.8031		1.7941	2.4434	3.0311	4.5486	4.1828	4.9692	5.2820	6.0317
H8	1.1139	2.1204	2.6563	4.0387	5.0481	1.8031	1.7941		3.0311	2.4434	4.1828	4.5486	5.2820	4.9692	6.0317
H9	2.6342	2.1129	1.1177	2.1647	2.7388	3.6324	2.4434	3.0311		1.7933	3.0686	2.4947	2.5283	3.0980	3.7568
H10	2.6342	2.1129	1.1177	2.1647	2.7388	3.6324	3.0311	2.4434	1.7933		2.4947	3.0686	3.0980	2.5283	3.7568
H11	3.9213	2.5835	2.1307	1.1055	2.1775	4.5245	4.5486	4.1828	3.0686	2.4947		1.7804	3.0979	2.5328	2.5386
H12	3.9213	2.5835	2.1307	1.1055	2.1775	4.5245	4.1828	4.5486	2.4947	3.0686	1.7804		2.5328	3.0979	2.5386
H13	5.0164	4.0628	2.7551	2.1724	1.1059	5.9652	4.9692	5.2820	2.5283	3.0980	3.0979	2.5328		1.7873	1.7869
H14	5.0164	4.0628	2.7551	2.1724	1.1059	5.9652	5.2820	4.9692	3.0980	2.5283	2.5328	3.0979	1.7873		1.7869
H15	5.7816	4.5503	3.4652	2.1811	1.1032	6.5932	6.0317	6.0317	3.7568	3.7568	2.5386	2.5386	1.7869	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.581	O2	C1	H6	107.076
O2	C1	H7	112.283	O2	C1	H8	112.283
O2	C3	C4	107.586	O2	C3	H9	111.236
O2	C3	H10	111.236	C3	C4	C5	110.944
C3	C4	H11	108.121	C3	C4	H12	108.121
C4	C3	H9	110.056	C4	C3	H10	110.056
C4	C5	H13	110.690	C4	C5	H14	110.690
C4	C5	H15	111.551	C5	C4	H11	111.119
C5	C4	H12	111.119	H6	C1	H7	108.921
H6	C1	H8	108.921	H7	C1	H8	107.284
H9	C3	H10	106.690	H11	C4	H12	107.266
H13	C5	H14	107.818	H13	C5	H15	107.976
H14	C5	H15	107.976

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

using model chemistry: LSDA/3-21G*

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	-0.408
2	O	-0.429
3	C	-0.159
4	C	-0.457
5	C	-0.637
6	H	0.230
7	H	0.193
8	H	0.193
9	H	0.186
10	H	0.186
11	H	0.228
12	H	0.228
13	H	0.212
14	H	0.212
15	H	0.221

	x	y	z	Total
	0.150	1.190	0.000	1.199
CHELPG
AIM
ESP

	x	y	z
x	8.397	-0.345	0.000
y	-0.345	6.279	0.000
z	0.000	0.000	6.142

<r²>	179.988
(<r²>)^1/2	13.416

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

using model chemistry: LSDA/3-21G*

States and conformations

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