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	hartrees
Energy at 0K	-232.384072
Energy at 298.15K
HF Energy	-232.154676
Nuclear repulsion energy	188.094794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	33.34
2	A'	3154	3018	30.46
3	A'	3081	2947	20.66
4	A'	3063	2930	29.91
5	A'	3015	2884	68.09
6	A'	2988	2859	37.22
7	A'	1538	1472	1.18
8	A'	1512	1446	10.33
9	A'	1511	1445	4.30
10	A'	1496	1431	0.88
11	A'	1491	1426	0.14
12	A'	1451	1388	28.87
13	A'	1425	1363	3.09
14	A'	1342	1284	6.45
15	A'	1257	1203	82.75
16	A'	1211	1158	98.28
17	A'	1143	1093	4.28
18	A'	1090	1043	4.04
19	A'	1024	979	20.23
20	A'	921	881	4.64
21	A'	449	429	0.63
22	A'	414	396	2.87
23	A'	193	185	1.26
24	A"	3148	3011	59.65
25	A"	3125	2989	3.17
26	A"	3073	2940	64.94
27	A"	3026	2895	62.10
28	A"	1501	1436	5.72
29	A"	1490	1426	4.85
30	A"	1321	1264	0.37
31	A"	1278	1223	2.21
32	A"	1212	1159	7.26
33	A"	1181	1130	0.58
34	A"	905	866	1.90
35	A"	772	738	0.74
36	A"	247	236	1.41
37	A"	235	225	2.44
38	A"	115	110	1.37
39	A"	102	98	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.687	0.000
O2	-1.276	-0.272	0.000
C3	0.000	0.333	0.000
C4	1.058	-0.765	0.000
C5	2.483	-0.198	0.000
H6	-3.267	0.145	0.000
H7	-2.265	1.338	0.899
H8	-2.265	1.338	-0.899
H9	0.123	0.984	0.895
H10	0.123	0.984	-0.895
H11	0.897	-1.404	-0.888
H12	0.897	-1.404	0.888
H13	2.664	0.429	0.893
H14	2.664	0.429	-0.893
H15	3.234	-1.007	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4084	2.3347	3.6659	4.8718	1.1020	1.1107	1.1107	2.6067	2.6067	3.9284	3.9284	5.0578	5.0578	5.7945
O2	1.4084		1.4118	2.3859	3.7599	2.0338	2.0923	2.0923	2.0818	2.0818	2.6064	2.6064	4.1002	4.1002	4.5692
C3	2.3347	1.4118		1.5247	2.5392	3.2721	2.6361	2.6361	1.1137	1.1137	2.1470	2.1470	2.8113	2.8113	3.5002
C4	3.6659	2.3859	1.5247		1.5334	4.4197	4.0343	4.0343	2.1761	2.1761	1.1057	1.1057	2.1909	2.1909	2.1887
C5	4.8718	3.7599	2.5392	1.5334		5.7601	5.0707	5.0707	2.7875	2.7875	2.1813	2.1813	1.1059	1.1059	1.1038
H6	1.1020	2.0338	3.2721	4.4197	5.7601		1.7990	1.7990	3.6046	3.6046	4.5304	4.5304	6.0043	6.0043	6.6016
H7	1.1107	2.0923	2.6361	4.0343	5.0707	1.7990		1.7977	2.4137	3.0072	4.5510	4.1858	5.0122	5.3229	6.0451
H8	1.1107	2.0923	2.6361	4.0343	5.0707	1.7990	1.7977		3.0072	2.4137	4.1858	4.5510	5.3229	5.0122	6.0451
H9	2.6067	2.0818	1.1137	2.1761	2.7875	3.6046	2.4137	3.0072		1.7897	3.0792	2.5109	2.6014	3.1566	3.8007
H10	2.6067	2.0818	1.1137	2.1761	2.7875	3.6046	3.0072	2.4137	1.7897		2.5109	3.0792	3.1566	2.6014	3.8007
H11	3.9284	2.6064	2.1470	1.1057	2.1813	4.5304	4.5510	4.1858	3.0792	2.5109		1.7751	3.1067	2.5458	2.5306
H12	3.9284	2.6064	2.1470	1.1057	2.1813	4.5304	4.1858	4.5510	2.5109	3.0792	1.7751		2.5458	3.1067	2.5306
H13	5.0578	4.1002	2.8113	2.1909	1.1059	6.0043	5.0122	5.3229	2.6014	3.1566	3.1067	2.5458		1.7863	1.7844
H14	5.0578	4.1002	2.8113	2.1909	1.1059	6.0043	5.3229	5.0122	3.1566	2.6014	2.5458	3.1067	1.7863		1.7844
H15	5.7945	4.5692	3.5002	2.1887	1.1038	6.6016	6.0451	6.0451	3.8007	3.8007	2.5306	2.5306	1.7844	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.756	O2	C1	H6	107.597
O2	C1	H7	111.774	O2	C1	H8	111.774
O2	C3	C4	108.621	O2	C3	H9	110.479
O2	C3	H10	110.479	C3	C4	C5	112.263
C3	C4	H11	108.364	C3	C4	H12	108.364
C4	C3	H9	110.161	C4	C3	H10	110.161
C4	C5	H13	111.186	C4	C5	H14	111.186
C4	C5	H15	111.138	C5	C4	H11	110.442
C5	C4	H12	110.442	H6	C1	H7	108.790
H6	C1	H8	108.790	H7	C1	H8	108.043
H9	C3	H10	106.938	H11	C4	H12	106.778
H13	C5	H14	107.730	H13	C5	H15	107.715
H14	C5	H15	107.715

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

using model chemistry: CCD/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/cc-pVDZ

States and conformations

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