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	hartrees
Energy at 0K	-233.015895
Energy at 298.15K
HF Energy	-233.646370
Nuclear repulsion energy	189.110373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3004	33.61
2	A'	3132	2996	35.67
3	A'	3066	2932	27.15
4	A'	3047	2914	29.60
5	A'	2979	2850	81.38
6	A'	2955	2826	44.21
7	A'	1529	1463	4.28
8	A'	1506	1441	9.39
9	A'	1502	1437	6.65
10	A'	1492	1427	1.62
11	A'	1491	1426	0.91
12	A'	1440	1377	19.21
13	A'	1423	1361	4.45
14	A'	1340	1281	2.01
15	A'	1250	1195	60.10
16	A'	1199	1147	134.42
17	A'	1142	1092	9.00
18	A'	1073	1026	4.60
19	A'	1008	964	25.22
20	A'	923	882	6.47
21	A'	448	429	0.50
22	A'	418	400	3.30
23	A'	198	189	1.48
24	A"	3124	2988	69.14
25	A"	3100	2966	0.15
26	A"	3027	2895	68.33
27	A"	2984	2855	72.61
28	A"	1507	1442	8.58
29	A"	1491	1426	8.51
30	A"	1320	1263	0.63
31	A"	1277	1221	2.54
32	A"	1201	1149	5.61
33	A"	1174	1123	0.04
34	A"	903	864	2.31
35	A"	763	729	1.50
36	A"	240	229	4.05
37	A"	216	206	0.23
38	A"	92	88	0.01
39	A"	65	62	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.654	0.000
O2	-1.267	-0.279	0.000
C3	0.000	0.329	0.000
C4	1.066	-0.749	0.000
C5	2.476	-0.167	0.000
H6	-3.251	0.098	0.000
H7	-2.282	1.298	0.892
H8	-2.282	1.298	-0.892
H9	0.113	0.975	0.887
H10	0.113	0.975	-0.887
H11	0.915	-1.383	-0.879
H12	0.915	-1.383	0.879
H13	2.649	0.455	0.884
H14	2.649	0.455	-0.884
H15	3.228	-0.958	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4013	2.3357	3.6586	4.8588	1.0903	1.1005	1.1005	2.6028	2.6028	3.9171	3.9171	5.0436	5.0436	5.7710
O2	1.4013		1.4060	2.3802	3.7452	2.0189	2.0765	2.0765	2.0653	2.0653	2.5991	2.5991	4.0811	4.0811	4.5468
C3	2.3357	1.4060		1.5163	2.5252	3.2591	2.6346	2.6346	1.1033	1.1033	2.1314	2.1314	2.7950	2.7950	3.4756
C4	3.6586	2.3802	1.5163		1.5257	4.3991	4.0242	4.0242	2.1610	2.1610	1.0940	1.0940	2.1762	2.1762	2.1725
C5	4.8588	3.7452	2.5252	1.5257		5.7330	5.0576	5.0576	2.7708	2.7708	2.1652	2.1652	1.0942	1.0942	1.0920
H6	1.0903	2.0189	3.2591	4.3991	5.7330		1.7817	1.7817	3.5875	3.5875	4.5080	4.5080	5.9760	5.9760	6.5647
H7	1.1005	2.0765	2.6346	4.0242	5.0576	1.7817		1.7833	2.4163	3.0005	4.5327	4.1728	5.0022	5.3079	6.0208
H8	1.1005	2.0765	2.6346	4.0242	5.0576	1.7817	1.7833		3.0005	2.4163	4.1728	4.5327	5.3079	5.0022	6.0208
H9	2.6028	2.0653	1.1033	2.1610	2.7708	3.5875	2.4163	3.0005		1.7747	3.0538	2.4915	2.5888	3.1367	3.7728
H10	2.6028	2.0653	1.1033	2.1610	2.7708	3.5875	3.0005	2.4163	1.7747		2.4915	3.0538	3.1367	2.5888	3.7728
H11	3.9171	2.5991	2.1314	1.0940	2.1652	4.5080	4.5327	4.1728	3.0538	2.4915		1.7571	3.0806	2.5267	2.5106
H12	3.9171	2.5991	2.1314	1.0940	2.1652	4.5080	4.1728	4.5327	2.4915	3.0538	1.7571		2.5267	3.0806	2.5106
H13	5.0436	4.0811	2.7950	2.1762	1.0942	5.9760	5.0022	5.3079	2.5888	3.1367	3.0806	2.5267		1.7675	1.7648
H14	5.0436	4.0811	2.7950	2.1762	1.0942	5.9760	5.3079	5.0022	3.1367	2.5888	2.5267	3.0806	1.7675		1.7648
H15	5.7710	4.5468	3.4756	2.1725	1.0920	6.5647	6.0208	6.0208	3.7728	3.7728	2.5106	2.5106	1.7648	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.613	O2	C1	H6	107.593
O2	C1	H7	111.638	O2	C1	H8	111.638
O2	C3	C4	109.020	O2	C3	H9	110.205
O2	C3	H10	110.205	C3	C4	C5	112.223
C3	C4	H11	108.391	C3	C4	H12	108.391
C4	C3	H9	110.163	C4	C3	H10	110.163
C4	C5	H13	111.265	C4	C5	H14	111.265
C4	C5	H15	111.103	C5	C4	H11	110.401
C5	C4	H12	110.401	H6	C1	H7	108.832
H6	C1	H8	108.832	H7	C1	H8	108.240
H9	C3	H10	107.072	H11	C4	H12	106.854
H13	C5	H14	107.729	H13	C5	H15	107.651
H14	C5	H15	107.651

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

using model chemistry: wB97X-D/6-311G**

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	-0.130
2	O	-0.355
3	C	-0.001
4	C	-0.271
5	C	-0.335
6	H	0.122
7	H	0.092
8	H	0.092
9	H	0.090
10	H	0.090
11	H	0.127
12	H	0.127
13	H	0.113
14	H	0.113
15	H	0.124

	x	y	z	Total
	0.195	1.113	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	9.008	-0.408	0.000
y	-0.408	7.114	0.000
z	0.000	0.000	6.848

<r²>	180.108
(<r²>)^1/2	13.420

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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