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	hartrees
Energy at 0K	-233.366084
Energy at 298.15K
HF Energy	-232.465850
Nuclear repulsion energy	190.229858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3028	22.14
2	A'	3055	3026	21.31
3	A'	2974	2945	33.60
4	A'	2965	2936	13.38
5	A'	2882	2854	79.56
6	A'	2844	2816	50.28
7	A'	1477	1463	8.23
8	A'	1455	1441	18.87
9	A'	1447	1433	5.05
10	A'	1432	1419	3.73
11	A'	1425	1411	2.32
12	A'	1382	1368	11.95
13	A'	1362	1349	11.52
14	A'	1284	1272	3.43
15	A'	1216	1204	136.80
16	A'	1186	1174	39.04
17	A'	1115	1104	7.44
18	A'	1072	1062	3.99
19	A'	1015	1006	26.55
20	A'	897	889	10.86
21	A'	443	439	0.72
22	A'	408	404	3.25
23	A'	190	188	1.39
24	A"	3039	3010	42.39
25	A"	3010	2981	3.87
26	A"	2924	2896	59.95
27	A"	2865	2838	81.53
28	A"	1449	1435	14.54
29	A"	1426	1412	14.03
30	A"	1272	1259	0.44
31	A"	1230	1218	2.92
32	A"	1165	1153	4.02
33	A"	1138	1127	0.00
34	A"	874	865	2.83
35	A"	748	741	3.35
36	A"	253	251	2.94
37	A"	243	240	0.28
38	A"	116	115	2.86
39	A"	107	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	0.682	0.000
O2	-1.264	-0.276	0.000
C3	0.000	0.313	0.000
C4	1.048	-0.758	0.000
C5	2.442	-0.184	0.000
H6	-3.237	0.157	0.000
H7	-2.217	1.335	0.898
H8	-2.217	1.335	-0.898
H9	0.119	0.972	0.893
H10	0.119	0.972	-0.893
H11	0.887	-1.400	-0.883
H12	0.887	-1.400	0.883
H13	2.620	0.446	0.888
H14	2.620	0.446	-0.888
H15	3.209	-0.974	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3895	2.3003	3.6176	4.7917	1.0993	1.1114	1.1114	2.5672	2.5672	3.8833	3.8833	4.9762	4.9762	5.7238
O2	1.3895		1.3943	2.3619	3.7073	2.0201	2.0757	2.0757	2.0655	2.0655	2.5821	2.5821	4.0490	4.0490	4.5265
C3	2.3003	1.3943		1.4984	2.4924	3.2406	2.6007	2.6007	1.1163	1.1163	2.1213	2.1213	2.7697	2.7697	3.4570
C4	3.6176	2.3619	1.4984		1.5073	4.3819	3.9805	3.9805	2.1571	2.1571	1.1040	1.1040	2.1695	2.1695	2.1710
C5	4.7917	3.7073	2.4924	1.5073		5.6895	4.9819	4.9819	2.7447	2.7447	2.1631	2.1631	1.1030	1.1030	1.1003
H6	1.0993	2.0201	3.2406	4.3819	5.6895		1.7979	1.7979	3.5666	3.5666	4.4953	4.4953	5.9309	5.9309	6.5440
H7	1.1114	2.0757	2.6007	3.9805	4.9819	1.7979		1.7952	2.3634	2.9653	4.5033	4.1363	4.9179	5.2320	5.9640
H8	1.1114	2.0757	2.6007	3.9805	4.9819	1.7979	1.7952		2.9653	2.3634	4.1363	4.5033	5.2320	4.9179	5.9640
H9	2.5672	2.0655	1.1163	2.1571	2.7447	3.5666	2.3634	2.9653		1.7865	3.0611	2.4928	2.5562	3.1156	3.7590
H10	2.5672	2.0655	1.1163	2.1571	2.7447	3.5666	2.9653	2.3634	1.7865		2.4928	3.0611	3.1156	2.5562	3.7590
H11	3.8833	2.5821	2.1213	1.1040	2.1631	4.4953	4.5033	4.1363	3.0611	2.4928		1.7665	3.0901	2.5321	2.5207
H12	3.8833	2.5821	2.1213	1.1040	2.1631	4.4953	4.1363	4.5033	2.4928	3.0611	1.7665		2.5321	3.0901	2.5207
H13	4.9762	4.0490	2.7697	2.1695	1.1030	5.9309	4.9179	5.2320	2.5562	3.1156	3.0901	2.5321		1.7760	1.7746
H14	4.9762	4.0490	2.7697	2.1695	1.1030	5.9309	5.2320	4.9179	3.1156	2.5562	2.5321	3.0901	1.7760		1.7746
H15	5.7238	4.5265	3.4570	2.1710	1.1003	6.5440	5.9640	5.9640	3.7590	3.7590	2.5207	2.5207	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.443	O2	C1	H6	107.950
O2	C1	H7	111.713	O2	C1	H8	111.713
O2	C3	C4	109.416	O2	C3	H9	110.223
O2	C3	H10	110.223	C3	C4	C5	112.037
C3	C4	H11	108.242	C3	C4	H12	108.242
C4	C3	H9	110.321	C4	C3	H10	110.321
C4	C5	H13	111.486	C4	C5	H14	111.486
C4	C5	H15	111.777	C5	C4	H11	110.915
C5	C4	H12	110.915	H6	C1	H7	108.834
H6	C1	H8	108.834	H7	C1	H8	107.731
H9	C3	H10	106.302	H11	C4	H12	106.267
H13	C5	H14	107.231	H13	C5	H15	107.303
H14	C5	H15	107.303

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

using model chemistry: SVWN/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	-0.547
2	O	-0.263
3	C	-0.271
4	C	-0.507
5	C	-0.726
6	H	0.247
7	H	0.216
8	H	0.216
9	H	0.205
10	H	0.205
11	H	0.248
12	H	0.248
13	H	0.240
14	H	0.240
15	H	0.251

	x	y	z
x	9.351	-0.469	0.000
y	-0.469	7.425	0.000
z	0.000	0.000	7.129

<r²>	177.439
(<r²>)^1/2	13.321

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

using model chemistry: SVWN/6-311G*

States and conformations

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