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	hartrees
Energy at 0K	-233.625336
Energy at 298.15K
HF Energy	-230.856318
Nuclear repulsion energy	186.428027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	2992	30.70
2	A'	3187	2978	30.83
3	A'	3148	2941	13.14
4	A'	3116	2912	23.13
5	A'	3080	2878	50.26
6	A'	3064	2863	22.83
7	A'	1651	1543	0.81
8	A'	1634	1526	10.04
9	A'	1623	1516	4.47
10	A'	1612	1506	2.52
11	A'	1569	1466	2.24
12	A'	1522	1422	11.96
13	A'	1490	1392	23.86
14	A'	1418	1325	2.36
15	A'	1263	1180	24.70
16	A'	1185	1107	18.38
17	A'	1157	1081	91.21
18	A'	1057	988	0.66
19	A'	958	895	11.13
20	A'	934	873	11.19
21	A'	435	407	1.40
22	A'	416	389	3.57
23	A'	191	178	2.82
24	A"	3197	2988	50.92
25	A"	3167	2959	5.25
26	A"	3119	2914	65.49
27	A"	3092	2889	46.82
28	A"	1621	1515	7.99
29	A"	1611	1505	5.47
30	A"	1402	1310	0.06
31	A"	1343	1255	0.75
32	A"	1256	1174	4.14
33	A"	1211	1132	0.61
34	A"	973	909	2.17
35	A"	816	763	2.30
36	A"	249	233	0.03
37	A"	238	223	4.89
38	A"	125	117	3.92
39	A"	100	93	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.412	0.491	0.000
O2	-1.250	-0.378	0.000
C3	0.000	0.362	0.000
C4	1.128	-0.675	0.000
C5	2.519	-0.004	0.000
H6	-3.284	-0.160	0.000
H7	-2.438	1.131	0.889
H8	-2.438	1.131	-0.889
H9	0.071	1.004	0.887
H10	0.071	1.004	-0.887
H11	1.007	-1.308	-0.881
H12	1.007	-1.308	0.881
H13	2.643	0.624	0.886
H14	2.643	0.624	-0.886
H15	3.311	-0.755	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4508	2.4153	3.7267	4.9555	1.0883	1.0956	1.0956	2.6862	2.6862	3.9623	3.9623	5.1341	5.1341	5.8569
O2	1.4508		1.4527	2.3963	3.7876	2.0452	2.1162	2.1162	2.1078	2.1078	2.5952	2.5952	4.1170	4.1170	4.5768
C3	2.4153	1.4527		1.5319	2.5453	3.3250	2.7064	2.7064	1.0974	1.0974	2.1394	2.1394	2.8003	2.8003	3.4941
C4	3.7267	2.3963	1.5319		1.5448	4.4413	4.0945	4.0945	2.1729	2.1729	1.0913	1.0913	2.1842	2.1842	2.1849
C5	4.9555	3.7876	2.5453	1.5448		5.8047	5.1620	5.1620	2.7915	2.7915	2.1824	2.1824	1.0929	1.0929	1.0914
H6	1.0883	2.0452	3.3250	4.4413	5.8047		1.7814	1.7814	3.6603	3.6603	4.5280	4.5280	6.0441	6.0441	6.6215
H7	1.0956	2.1162	2.7064	4.0945	5.1620	1.7814		1.7775	2.5123	3.0766	4.5767	4.2207	5.1065	5.4061	6.1151
H8	1.0956	2.1162	2.7064	4.0945	5.1620	1.7814	1.7775		3.0766	2.5123	4.2207	4.5767	5.4061	5.1065	6.1151
H9	2.6862	2.1078	1.0974	2.1729	2.7915	3.6603	2.5123	3.0766		1.7743	3.0569	2.4936	2.6000	3.1470	3.7913
H10	2.6862	2.1078	1.0974	2.1729	2.7915	3.6603	3.0766	2.5123	1.7743		2.4936	3.0569	3.1470	2.6000	3.7913
H11	3.9623	2.5952	2.1394	1.0913	2.1824	4.5280	4.5767	4.2207	3.0569	2.4936		1.7620	3.0874	2.5318	2.5281
H12	3.9623	2.5952	2.1394	1.0913	2.1824	4.5280	4.2207	4.5767	2.4936	3.0569	1.7620		2.5318	3.0874	2.5281
H13	5.1341	4.1170	2.8003	2.1842	1.0929	6.0441	5.1065	5.4061	2.6000	3.1470	3.0874	2.5318		1.7718	1.7694
H14	5.1341	4.1170	2.8003	2.1842	1.0929	6.0441	5.4061	5.1065	3.1470	2.6000	2.5318	3.0874	1.7718		1.7694
H15	5.8569	4.5768	3.4941	2.1849	1.0914	6.6215	6.1151	6.1151	3.7913	3.7913	2.5281	2.5281	1.7694	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.581	O2	C1	H6	106.433
O2	C1	H7	111.653	O2	C1	H8	111.653
O2	C3	C4	106.785	O2	C3	H9	110.722
O2	C3	H10	110.722	C3	C4	C5	111.636
C3	C4	H11	108.117	C3	C4	H12	108.117
C4	C3	H9	110.375	C4	C3	H10	110.375
C4	C5	H13	110.628	C4	C5	H14	110.628
C4	C5	H15	110.774	C5	C4	H11	110.583
C5	C4	H12	110.583	H6	C1	H7	109.313
H6	C1	H8	109.313	H7	C1	H8	108.428
H9	C3	H10	107.882	H11	C4	H12	107.668
H13	C5	H14	108.310	H13	C5	H15	108.203
H14	C5	H15	108.203

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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