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	hartrees
Energy at 0K	-232.428734
Energy at 298.15K
HF Energy	-232.167807
Nuclear repulsion energy	187.555897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3036	29.50
2	A'	3126	3015	34.33
3	A'	3059	2951	22.79
4	A'	3040	2932	29.35
5	A'	3002	2896	69.76
6	A'	2980	2874	38.38
7	A'	1521	1467	3.24
8	A'	1503	1450	4.10
9	A'	1498	1445	5.78
10	A'	1488	1435	1.16
11	A'	1474	1422	0.05
12	A'	1434	1383	18.46
13	A'	1412	1362	1.99
14	A'	1334	1287	4.06
15	A'	1238	1194	45.11
16	A'	1182	1140	123.23
17	A'	1131	1090	16.29
18	A'	1076	1038	3.33
19	A'	997	962	20.61
20	A'	911	879	4.78
21	A'	443	427	0.62
22	A'	411	396	3.12
23	A'	193	186	1.34
24	A"	3120	3009	64.61
25	A"	3099	2989	0.25
26	A"	3060	2951	52.40
27	A"	3016	2909	47.76
28	A"	1495	1442	5.37
29	A"	1485	1432	6.06
30	A"	1315	1268	0.34
31	A"	1269	1224	1.51
32	A"	1197	1154	5.82
33	A"	1169	1127	0.57
34	A"	898	867	1.09
35	A"	762	734	0.65
36	A"	237	229	1.83
37	A"	224	216	1.90
38	A"	109	105	0.93
39	A"	102	98	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	0.665	0.000
O2	-1.281	-0.295	0.000
C3	0.000	0.324	0.000
C4	1.076	-0.758	0.000
C5	2.490	-0.154	0.000
H6	-3.279	0.114	0.000
H7	-2.280	1.310	0.900
H8	-2.280	1.310	-0.900
H9	0.105	0.974	0.896
H10	0.105	0.974	-0.896
H11	0.933	-1.397	-0.888
H12	0.933	-1.397	0.888
H13	2.656	0.475	0.893
H14	2.656	0.475	-0.893
H15	3.258	-0.945	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4192	2.3515	3.6884	4.8861	1.1001	1.1082	1.1082	2.6103	2.6103	3.9580	3.9580	5.0655	5.0655	5.8122
O2	1.4192		1.4226	2.4023	3.7738	2.0394	2.0931	2.0931	2.0813	2.0813	2.6278	2.6278	4.1093	4.1093	4.5852
C3	2.3515	1.4226		1.5262	2.5358	3.2857	2.6416	2.6416	1.1111	1.1111	2.1502	2.1502	2.8059	2.8059	3.4966
C4	3.6884	2.4023	1.5262		1.5375	4.4416	4.0431	4.0431	2.1775	2.1775	1.1039	1.1039	2.1934	2.1934	2.1897
C5	4.8861	3.7738	2.5358	1.5375		5.7755	5.0700	5.0700	2.7857	2.7857	2.1820	2.1820	1.1045	1.1045	1.1026
H6	1.1001	2.0394	3.2857	4.4416	5.7755		1.7996	1.7996	3.6050	3.6050	4.5619	4.5619	6.0124	6.0124	6.6222
H7	1.1082	2.0931	2.6416	4.0431	5.0700	1.7996		1.8001	2.4089	3.0045	4.5657	4.2010	5.0056	5.3170	6.0466
H8	1.1082	2.0931	2.6416	4.0431	5.0700	1.7996	1.8001		3.0045	2.4089	4.2010	4.5657	5.3170	5.0056	6.0466
H9	2.6103	2.0813	1.1111	2.1775	2.7857	3.6050	2.4089	3.0045		1.7912	3.0801	2.5111	2.5985	3.1544	3.7976
H10	2.6103	2.0813	1.1111	2.1775	2.7857	3.6050	3.0045	2.4089	1.7912		2.5111	3.0801	3.1544	2.5985	3.7976
H11	3.9580	2.6278	2.1502	1.1039	2.1820	4.5619	4.5657	4.2010	3.0801	2.5111		1.7761	3.1059	2.5447	2.5298
H12	3.9580	2.6278	2.1502	1.1039	2.1820	4.5619	4.2010	4.5657	2.5111	3.0801	1.7761		2.5447	3.1059	2.5298
H13	5.0655	4.1093	2.8059	2.1934	1.1045	6.0124	5.0056	5.3170	2.5985	3.1544	3.1059	2.5447		1.7854	1.7824
H14	5.0655	4.1093	2.8059	2.1934	1.1045	6.0124	5.3170	5.0056	3.1544	2.5985	2.5447	3.1059	1.7854		1.7824
H15	5.8122	4.5852	3.4966	2.1897	1.1026	6.6222	6.0466	6.0466	3.7976	3.7976	2.5298	2.5298	1.7824	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.687	O2	C1	H6	107.418
O2	C1	H7	111.225	O2	C1	H8	111.225
O2	C3	C4	109.059	O2	C3	H9	109.857
O2	C3	H10	109.857	C3	C4	C5	111.726
C3	C4	H11	108.613	C3	C4	H12	108.613
C4	C3	H9	110.316	C4	C3	H10	110.316
C4	C5	H13	111.188	C4	C5	H14	111.188
C4	C5	H15	111.003	C5	C4	H11	110.318
C5	C4	H12	110.318	H6	C1	H7	109.159
H6	C1	H8	109.159	H7	C1	H8	108.613
H9	C3	H10	107.420	H11	C4	H12	107.115
H13	C5	H14	107.852	H13	C5	H15	107.724
H14	C5	H15	107.724

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

using model chemistry: CCD/aug-cc-pVDZ

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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