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	hartrees
Energy at 0K	-233.610399
Energy at 298.15K
HF Energy	-233.583998
Nuclear repulsion energy	188.730048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3008	33.51
2	A'	3137	3007	30.18
3	A'	3062	2934	27.88
4	A'	3050	2923	24.83
5	A'	2983	2859	78.98
6	A'	2953	2830	42.91
7	A'	1540	1476	1.50
8	A'	1517	1454	9.07
9	A'	1512	1449	5.62
10	A'	1501	1439	1.85
11	A'	1487	1425	0.62
12	A'	1433	1373	24.53
13	A'	1422	1363	2.18
14	A'	1334	1278	3.78
15	A'	1238	1187	58.84
16	A'	1191	1142	128.43
17	A'	1135	1088	7.01
18	A'	1069	1025	3.04
19	A'	1003	961	23.54
20	A'	915	877	6.81
21	A'	439	421	0.64
22	A'	408	391	2.84
23	A'	193	185	1.43
24	A"	3129	2998	57.40
25	A"	3102	2973	4.02
26	A"	3032	2906	66.28
27	A"	2984	2860	70.12
28	A"	1510	1447	7.18
29	A"	1494	1432	5.91
30	A"	1317	1262	0.12
31	A"	1272	1219	2.09
32	A"	1204	1154	4.47
33	A"	1173	1125	0.07
34	A"	903	866	1.99
35	A"	767	735	2.19
36	A"	244	234	0.95
37	A"	239	229	2.66
38	A"	115	110	2.42
39	A"	104	100	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	0.653	0.000
O2	-1.269	-0.280	0.000
C3	0.000	0.333	0.000
C4	1.068	-0.746	0.000
C5	2.481	-0.171	0.000
H6	-3.257	0.093	0.000
H7	-2.294	1.301	0.891
H8	-2.294	1.301	-0.891
H9	0.114	0.984	0.887
H10	0.114	0.984	-0.887
H11	0.916	-1.384	-0.879
H12	0.916	-1.384	0.879
H13	2.661	0.451	0.884
H14	2.661	0.451	-0.884
H15	3.231	-0.968	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4041	2.3402	3.6640	4.8699	1.0929	1.1023	1.1023	2.6096	2.6096	3.9217	3.9217	5.0611	5.0611	5.7812
O2	1.4041		1.4100	2.3834	3.7524	2.0221	2.0845	2.0845	2.0730	2.0730	2.6008	2.6008	4.0945	4.0945	4.5527
C3	2.3402	1.4100		1.5187	2.5322	3.2656	2.6444	2.6444	1.1054	1.1054	2.1353	2.1353	2.8065	2.8065	3.4832
C4	3.6640	2.3834	1.5187		1.5260	4.4055	4.0359	4.0359	2.1655	2.1655	1.0963	1.0963	2.1802	2.1802	2.1744
C5	4.8699	3.7524	2.5322	1.5260		5.7443	5.0758	5.0758	2.7793	2.7793	2.1668	2.1668	1.0958	1.0958	1.0939
H6	1.0929	2.0221	3.2656	4.4055	5.7443		1.7836	1.7836	3.5972	3.5972	4.5125	4.5125	5.9941	5.9941	6.5741
H7	1.1023	2.0845	2.6444	4.0359	5.0758	1.7836		1.7827	2.4284	3.0097	4.5435	4.1846	5.0272	5.3315	6.0388
H8	1.1023	2.0845	2.6444	4.0359	5.0758	1.7836	1.7827		3.0097	2.4284	4.1846	4.5435	5.3315	5.0272	6.0388
H9	2.6096	2.0730	1.1054	2.1655	2.7793	3.5972	2.4284	3.0097		1.7733	3.0601	2.4997	2.6023	3.1475	3.7830
H10	2.6096	2.0730	1.1054	2.1655	2.7793	3.5972	3.0097	2.4284	1.7733		2.4997	3.0601	3.1475	2.6023	3.7830
H11	3.9217	2.6008	2.1353	1.0963	2.1668	4.5125	4.5435	4.1846	3.0601	2.4997		1.7572	3.0856	2.5327	2.5114
H12	3.9217	2.6008	2.1353	1.0963	2.1668	4.5125	4.1846	4.5435	2.4997	3.0601	1.7572		2.5327	3.0856	2.5114
H13	5.0611	4.0945	2.8065	2.1802	1.0958	5.9941	5.0272	5.3315	2.6023	3.1475	3.0856	2.5327		1.7680	1.7662
H14	5.0611	4.0945	2.8065	2.1802	1.0958	5.9941	5.3315	5.0272	3.1475	2.6023	2.5327	3.0856	1.7680		1.7662
H15	5.7812	4.5527	3.4832	2.1744	1.0939	6.5741	6.0388	6.0388	3.7830	3.7830	2.5114	2.5114	1.7662	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.524	O2	C1	H6	107.506
O2	C1	H7	111.981	O2	C1	H8	111.981
O2	C3	C4	108.888	O2	C3	H9	110.412
O2	C3	H10	110.412	C3	C4	C5	112.541
C3	C4	H11	108.406	C3	C4	H12	108.406
C4	C3	H9	110.231	C4	C3	H10	110.231
C4	C5	H13	111.461	C4	C5	H14	111.461
C4	C5	H15	111.114	C5	C4	H11	110.370
C5	C4	H12	110.370	H6	C1	H7	108.679
H6	C1	H8	108.679	H7	C1	H8	107.925
H9	C3	H10	106.657	H11	C4	H12	106.536
H13	C5	H14	107.552	H13	C5	H15	107.524
H14	C5	H15	107.524

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

using model chemistry: B3PW91/6-31G**

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	-0.122
2	O	-0.483
3	C	0.048
4	C	-0.259
5	C	-0.399
6	H	0.137
7	H	0.108
8	H	0.108
9	H	0.098
10	H	0.098
11	H	0.137
12	H	0.137
13	H	0.129
14	H	0.129
15	H	0.134

	x	y	z	Total
	0.237	1.069	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	8.608	-0.401	0.000
y	-0.401	6.655	0.000
z	0.000	0.000	6.485

<r²>	180.543
(<r²>)^1/2	13.437

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

using model chemistry: B3PW91/6-31G**

States and conformations

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