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	hartrees
Energy at 0K	-233.324478
Energy at 298.15K
HF Energy	-233.606871
Nuclear repulsion energy	189.820610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	28.18
2	A'	3128	3128	30.05
3	A'	3059	3059	26.62
4	A'	3048	3048	25.25
5	A'	2990	2990	78.15
6	A'	2959	2959	45.13
7	A'	1526	1526	5.51
8	A'	1508	1508	7.71
9	A'	1503	1503	5.11
10	A'	1492	1492	2.02
11	A'	1480	1480	0.01
12	A'	1423	1423	16.12
13	A'	1411	1411	1.80
14	A'	1330	1330	2.85
15	A'	1240	1240	60.39
16	A'	1194	1194	139.19
17	A'	1133	1133	7.01
18	A'	1072	1072	4.19
19	A'	1008	1008	23.43
20	A'	912	912	5.91
21	A'	436	436	0.84
22	A'	401	401	2.93
23	A'	188	188	1.27
24	A"	3120	3120	54.79
25	A"	3093	3093	2.76
26	A"	3036	3036	54.82
27	A"	2986	2986	57.69
28	A"	1501	1501	7.79
29	A"	1490	1490	8.09
30	A"	1313	1313	0.33
31	A"	1268	1268	2.01
32	A"	1198	1198	5.33
33	A"	1173	1173	0.08
34	A"	897	897	1.32
35	A"	758	758	1.63
36	A"	240	240	0.45
37	A"	231	231	2.77
38	A"	112	112	3.05
39	A"	104	104	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.652	0.000
O2	-1.266	-0.282	0.000
C3	0.000	0.321	0.000
C4	1.066	-0.748	0.000
C5	2.465	-0.157	0.000
H6	-3.243	0.105	0.000
H7	-2.268	1.293	0.888
H8	-2.268	1.293	-0.888
H9	0.108	0.966	0.883
H10	0.108	0.966	-0.883
H11	0.922	-1.382	-0.874
H12	0.922	-1.382	0.874
H13	2.632	0.464	0.879
H14	2.632	0.464	-0.879
H15	3.221	-0.938	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3967	2.3281	3.6497	4.8371	1.0865	1.0955	1.0955	2.5881	2.5881	3.9129	3.9129	5.0181	5.0181	5.7500
O2	1.3967		1.4017	2.3779	3.7322	2.0152	2.0669	2.0669	2.0549	2.0549	2.6001	2.6001	4.0649	4.0649	4.5346
C3	2.3281	1.4017		1.5096	2.5105	3.2505	2.6223	2.6223	1.0988	1.0988	2.1248	2.1248	2.7791	2.7791	3.4586
C4	3.6497	2.3779	1.5096		1.5181	4.3931	4.0087	4.0087	2.1529	2.1529	1.0899	1.0899	2.1668	2.1668	2.1635
C5	4.8371	3.7322	2.5105	1.5181		5.7139	5.0286	5.0286	2.7557	2.7557	2.1554	2.1554	1.0895	1.0895	1.0877
H6	1.0865	2.0152	3.2505	4.3931	5.7139		1.7748	1.7748	3.5710	3.5710	4.5084	4.5084	5.9520	5.9520	6.5483
H7	1.0955	2.0669	2.6223	4.0087	5.0286	1.7748		1.7751	2.3984	2.9810	4.5206	4.1631	4.9700	5.2747	5.9915
H8	1.0955	2.0669	2.6223	4.0087	5.0286	1.7748	1.7751		2.9810	2.3984	4.1631	4.5206	5.2747	4.9700	5.9915
H9	2.5881	2.0549	1.0988	2.1529	2.7557	3.5710	2.3984	2.9810		1.7658	3.0438	2.4852	2.5739	3.1193	3.7547
H10	2.5881	2.0549	1.0988	2.1529	2.7557	3.5710	2.9810	2.3984	1.7658		2.4852	3.0438	3.1193	2.5739	3.7547
H11	3.9129	2.6001	2.1248	1.0899	2.1554	4.5084	4.5206	4.1631	3.0438	2.4852		1.7490	3.0677	2.5169	2.4999
H12	3.9129	2.6001	2.1248	1.0899	2.1554	4.5084	4.1631	4.5206	2.4852	3.0438	1.7490		2.5169	3.0677	2.4999
H13	5.0181	4.0649	2.7791	2.1668	1.0895	5.9520	4.9700	5.2747	2.5739	3.1193	3.0677	2.5169		1.7587	1.7568
H14	5.0181	4.0649	2.7791	2.1668	1.0895	5.9520	5.2747	4.9700	3.1193	2.5739	2.5169	3.0677	1.7587		1.7568
H15	5.7500	4.5346	3.4586	2.1635	1.0877	6.5483	5.9915	5.9915	3.7547	3.7547	2.4999	2.4999	1.7568	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.595	O2	C1	H6	107.843
O2	C1	H7	111.493	O2	C1	H8	111.493
O2	C3	C4	109.470	O2	C3	H9	109.944
O2	C3	H10	109.944	C3	C4	C5	112.023
C3	C4	H11	108.569	C3	C4	H12	108.569
C4	C3	H9	110.257	C4	C3	H10	110.257
C4	C5	H13	111.333	C4	C5	H14	111.333
C4	C5	H15	111.177	C5	C4	H11	110.398
C5	C4	H12	110.398	H6	C1	H7	108.862
H6	C1	H8	108.862	H7	C1	H8	108.227
H9	C3	H10	106.940	H11	C4	H12	106.712
H13	C5	H14	107.622	H13	C5	H15	107.593
H14	C5	H15	107.593

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.108
2	O	-0.583
3	C	-0.112
4	C	-0.152
5	C	-0.556
6	H	0.139
7	H	0.131
8	H	0.131
9	H	0.160
10	H	0.160
11	H	0.152
12	H	0.152
13	H	0.166
14	H	0.166
15	H	0.153

	x	y	z	Total
	0.292	1.048	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	10.099	-0.451	0.000
y	-0.451	7.876	0.000
z	0.000	0.000	7.402

<r²>	179.034
(<r²>)^1/2	13.380

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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