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	hartrees
Energy at 0K	-233.343297
Energy at 298.15K
HF Energy	-233.467697
Nuclear repulsion energy	189.513656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	27.87
2	A'	3127	3127	28.17
3	A'	3055	3055	27.64
4	A'	3045	3045	22.49
5	A'	2985	2985	75.44
6	A'	2956	2956	42.81
7	A'	1521	1521	5.05
8	A'	1502	1502	8.98
9	A'	1497	1497	4.75
10	A'	1485	1485	2.05
11	A'	1475	1475	0.01
12	A'	1424	1424	16.45
13	A'	1408	1408	2.71
14	A'	1332	1332	2.28
15	A'	1239	1239	62.71
16	A'	1196	1196	131.29
17	A'	1135	1135	7.22
18	A'	1075	1075	4.00
19	A'	1010	1010	23.07
20	A'	915	915	6.47
21	A'	441	441	0.68
22	A'	408	408	2.81
23	A'	192	192	1.26
24	A"	3118	3118	51.85
25	A"	3091	3091	3.32
26	A"	3032	3032	55.76
27	A"	2983	2983	57.87
28	A"	1494	1494	8.02
29	A"	1482	1482	8.08
30	A"	1314	1314	0.33
31	A"	1268	1268	2.09
32	A"	1197	1197	4.89
33	A"	1171	1171	0.13
34	A"	899	899	1.56
35	A"	761	761	1.94
36	A"	241	241	0.73
37	A"	234	234	2.42
38	A"	113	113	2.43
39	A"	106	106	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.657	0.000
O2	-1.268	-0.280	0.000
C3	0.000	0.322	0.000
C4	1.066	-0.750	0.000
C5	2.468	-0.164	0.000
H6	-3.248	0.110	0.000
H7	-2.270	1.301	0.890
H8	-2.270	1.301	-0.890
H9	0.111	0.969	0.885
H10	0.111	0.969	-0.885
H11	0.919	-1.386	-0.877
H12	0.919	-1.386	0.877
H13	2.639	0.458	0.882
H14	2.639	0.458	-0.882
H15	3.223	-0.951	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3981	2.3298	3.6530	4.8434	1.0900	1.0990	1.0990	2.5927	2.5927	3.9170	3.9170	5.0267	5.0267	5.7580
O2	1.3981		1.4031	2.3802	3.7371	2.0183	2.0724	2.0724	2.0601	2.0601	2.6030	2.6030	4.0724	4.0724	4.5408
C3	2.3298	1.4031		1.5113	2.5151	3.2550	2.6276	2.6276	1.1022	1.1022	2.1286	2.1286	2.7859	2.7859	3.4655
C4	3.6530	2.3802	1.5113		1.5194	4.3985	4.0156	4.0156	2.1561	2.1561	1.0933	1.0933	2.1708	2.1708	2.1669
C5	4.8434	3.7371	2.5151	1.5194		5.7223	5.0384	5.0384	2.7606	2.7606	2.1587	2.1587	1.0929	1.0929	1.0910
H6	1.0900	2.0183	3.2550	4.3985	5.7223		1.7798	1.7798	3.5787	3.5787	4.5136	4.5136	5.9631	5.9631	6.5577
H7	1.0990	2.0724	2.6276	4.0156	5.0384	1.7798		1.7799	2.4044	2.9887	4.5292	4.1704	4.9811	5.2869	6.0034
H8	1.0990	2.0724	2.6276	4.0156	5.0384	1.7798	1.7799		2.9887	2.4044	4.1704	4.5292	5.2869	4.9811	6.0034
H9	2.5927	2.0601	1.1022	2.1561	2.7606	3.5787	2.4044	2.9887		1.7705	3.0504	2.4899	2.5791	3.1264	3.7624
H10	2.5927	2.0601	1.1022	2.1561	2.7606	3.5787	2.9887	2.4044	1.7705		2.4899	3.0504	3.1264	2.5791	3.7624
H11	3.9170	2.6030	2.1286	1.0933	2.1587	4.5136	4.5292	4.1704	3.0504	2.4899		1.7539	3.0745	2.5217	2.5033
H12	3.9170	2.6030	2.1286	1.0933	2.1587	4.5136	4.1704	4.5292	2.4899	3.0504	1.7539		2.5217	3.0745	2.5033
H13	5.0267	4.0724	2.7859	2.1708	1.0929	5.9631	4.9811	5.2869	2.5791	3.1264	3.0745	2.5217		1.7639	1.7622
H14	5.0267	4.0724	2.7859	2.1708	1.0929	5.9631	5.2869	4.9811	3.1264	2.5791	2.5217	3.0745	1.7639		1.7622
H15	5.7580	4.5408	3.4655	2.1669	1.0910	6.5577	6.0034	6.0034	3.7624	3.7624	2.5033	2.5033	1.7622	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.555	O2	C1	H6	107.784
O2	C1	H7	111.625	O2	C1	H8	111.625
O2	C3	C4	109.458	O2	C3	H9	110.049
O2	C3	H10	110.049	C3	C4	C5	112.173
C3	C4	H11	108.556	C3	C4	H12	108.556
C4	C3	H9	110.194	C4	C3	H10	110.194
C4	C5	H13	111.355	C4	C5	H14	111.355
C4	C5	H15	111.158	C5	C4	H11	110.360
C5	C4	H12	110.360	H6	C1	H7	108.793
H6	C1	H8	108.793	H7	C1	H8	108.153
H9	C3	H10	106.868	H11	C4	H12	106.656
H13	C5	H14	107.606	H13	C5	H15	107.587
H14	C5	H15	107.587

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

using model chemistry: PBE1PBE/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	-0.126
2	O	-0.279
3	C	0.023
4	C	-0.078
5	C	-0.266
6	H	0.104
7	H	0.075
8	H	0.075
9	H	0.050
10	H	0.050
11	H	0.065
12	H	0.065
13	H	0.077
14	H	0.077
15	H	0.087

	x	y	z	Total
	0.258	0.997	0.000	1.030
CHELPG
AIM
ESP

	x	y	z
x	9.888	-0.446	0.000
y	-0.446	7.727	0.000
z	0.000	0.000	7.391

<r²>	179.522
(<r²>)^1/2	13.399

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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