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	hartrees
Energy at 0K	-233.229776
Energy at 298.15K
HF Energy	-233.235030
Nuclear repulsion energy	188.947815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	28.74
2	A'	3128	3128	31.62
3	A'	3063	3063	26.87
4	A'	3051	3051	24.37
5	A'	3000	3000	74.24
6	A'	2971	2971	42.41
7	A'	1539	1539	3.29
8	A'	1522	1522	7.16
9	A'	1517	1517	4.30
10	A'	1506	1506	1.67
11	A'	1490	1490	0.27
12	A'	1436	1436	18.13
13	A'	1425	1425	1.24
14	A'	1345	1345	2.65
15	A'	1239	1239	29.57
16	A'	1167	1167	132.25
17	A'	1134	1134	34.44
18	A'	1064	1064	3.00
19	A'	982	982	23.19
20	A'	916	916	6.03
21	A'	439	439	0.58
22	A'	410	410	3.09
23	A'	193	193	1.31
24	A"	3122	3122	58.64
25	A"	3096	3096	1.90
26	A"	3046	3046	56.67
27	A"	3000	3000	55.65
28	A"	1515	1515	6.89
29	A"	1503	1503	6.69
30	A"	1327	1327	0.29
31	A"	1279	1279	1.65
32	A"	1207	1207	5.63
33	A"	1180	1180	0.28
34	A"	909	909	1.40
35	A"	771	771	1.20
36	A"	241	241	1.26
37	A"	232	232	2.09
38	A"	112	112	2.19
39	A"	105	105	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.633	0.000
O2	-1.269	-0.300	0.000
C3	0.000	0.325	0.000
C4	1.079	-0.738	0.000
C5	2.479	-0.133	0.000
H6	-3.256	0.072	0.000
H7	-2.294	1.273	0.888
H8	-2.294	1.273	-0.888
H9	0.100	0.970	0.884
H10	0.100	0.970	-0.884
H11	0.940	-1.373	-0.876
H12	0.940	-1.373	0.876
H13	2.641	0.490	0.880
H14	2.641	0.490	-0.880
H15	3.242	-0.910	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4096	2.3460	3.6701	4.8652	1.0865	1.0953	1.0953	2.6033	2.6033	3.9318	3.9318	5.0460	5.0460	5.7769
O2	1.4096		1.4142	2.3879	3.7512	2.0220	2.0768	2.0768	2.0651	2.0651	2.6076	2.6076	4.0843	4.0843	4.5512
C3	2.3460	1.4142		1.5147	2.5208	3.2661	2.6363	2.6363	1.0985	1.0985	2.1297	2.1297	2.7885	2.7885	3.4687
C4	3.6701	2.3879	1.5147		1.5254	4.4100	4.0260	4.0260	2.1580	2.1580	1.0905	1.0905	2.1732	2.1732	2.1696
C5	4.8652	3.7512	2.5208	1.5254		5.7387	5.0543	5.0543	2.7672	2.7672	2.1615	2.1615	1.0903	1.0903	1.0885
H6	1.0865	2.0220	3.2661	4.4100	5.7387		1.7767	1.7767	3.5846	3.5846	4.5241	4.5241	5.9770	5.9770	6.5714
H7	1.0953	2.0768	2.6363	4.0260	5.0543	1.7767		1.7766	2.4129	2.9938	4.5360	4.1789	4.9966	5.3004	6.0162
H8	1.0953	2.0768	2.6363	4.0260	5.0543	1.7767	1.7766		2.9938	2.4129	4.1789	4.5360	5.3004	4.9966	6.0162
H9	2.6033	2.0651	1.0985	2.1580	2.7672	3.5846	2.4129	2.9938		1.7680	3.0483	2.4891	2.5861	3.1307	3.7662
H10	2.6033	2.0651	1.0985	2.1580	2.7672	3.5846	2.9938	2.4129	1.7680		2.4891	3.0483	3.1307	2.5861	3.7662
H11	3.9318	2.6076	2.1297	1.0905	2.1615	4.5241	4.5360	4.1789	3.0483	2.4891		1.7515	3.0733	2.5221	2.5053
H12	3.9318	2.6076	2.1297	1.0905	2.1615	4.5241	4.1789	4.5360	2.4891	3.0483	1.7515		2.5221	3.0733	2.5053
H13	5.0460	4.0843	2.7885	2.1732	1.0903	5.9770	4.9966	5.3004	2.5861	3.1307	3.0733	2.5221		1.7609	1.7588
H14	5.0460	4.0843	2.7885	2.1732	1.0903	5.9770	5.3004	4.9966	3.1307	2.5861	2.5221	3.0733	1.7609		1.7588
H15	5.7769	4.5512	3.4687	2.1696	1.0885	6.5714	6.0162	6.0162	3.7662	3.7662	2.5053	2.5053	1.7588	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.366	O2	C1	H6	107.505
O2	C1	H7	111.399	O2	C1	H8	111.399
O2	C3	C4	109.189	O2	C3	H9	109.911
O2	C3	H10	109.911	C3	C4	C5	112.028
C3	C4	H11	108.572	C3	C4	H12	108.572
C4	C3	H9	110.323	C4	C3	H10	110.323
C4	C5	H13	111.277	C4	C5	H14	111.277
C4	C5	H15	111.097	C5	C4	H11	110.330
C5	C4	H12	110.330	H6	C1	H7	109.050
H6	C1	H8	109.050	H7	C1	H8	108.390
H9	C3	H10	107.165	H11	C4	H12	106.846
H13	C5	H14	107.706	H13	C5	H15	107.653
H14	C5	H15	107.653

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.118
2	O	-0.319
3	C	0.043
4	C	-0.074
5	C	-0.268
6	H	0.110
7	H	0.078
8	H	0.078
9	H	0.052
10	H	0.052
11	H	0.063
12	H	0.063
13	H	0.076
14	H	0.076
15	H	0.088

	x	y	z	Total
	0.240	1.069	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	9.867	-0.415	0.000
y	-0.415	7.678	0.000
z	0.000	0.000	7.340

<r²>	180.806
(<r²>)^1/2	13.446

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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