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	hartrees
Energy at 0K	-284.526635
Energy at 298.15K	-284.533065
HF Energy	-283.635461
Nuclear repulsion energy	222.896336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3154	0.10
2	A	3346	3134	0.02
3	A	3247	3041	5.01
4	A	3223	3019	11.45
5	A	3136	2937	14.59
6	A	1624	1521	17.94
7	A	1554	1456	9.81
8	A	1540	1442	6.69
9	A	1522	1425	14.86
10	A	1464	1371	10.86
11	A	1453	1361	4.18
12	A	1318	1235	0.09
13	A	1192	1116	15.31
14	A	1102	1032	8.74
15	A	1092	1023	1.03
16	A	1047	980	2.80
17	A	1003	940	1.85
18	A	983	920	13.29
19	A	918	860	11.98
20	A	821	769	0.02
21	A	777	728	43.45
22	A	668	626	4.99
23	A	644	603	0.01
24	A	612	573	3.89
25	A	337	316	5.72
26	A	268	251	4.36
27	A	117	110	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	0.022	0.000
H2	2.524	0.526	0.882
H3	2.485	-1.006	-0.001
H4	2.524	0.528	-0.881
C5	-1.487	0.581	-0.000
O6	-1.379	-0.768	0.000
N7	-0.031	-1.113	-0.000
C8	0.638	0.037	0.000
C9	-0.247	1.147	0.000
H10	-0.001	2.194	-0.000
H11	-2.491	0.969	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0892	1.0874	1.0892	3.6607	3.5983	2.4421	1.4934	2.6309	3.0439	4.7179
H2	1.0892		1.7687	1.7630	4.1071	4.2060	3.1613	2.1391	2.9739	3.1528	5.1112
H3	1.0874	1.7687		1.7687	4.2772	3.8716	2.5186	2.1213	3.4785	4.0526	5.3535
H4	1.0892	1.7630	1.7687		4.1068	4.2063	3.1619	2.1391	2.9733	3.1514	5.1109
C5	3.6607	4.1071	4.2772	4.1068		1.3539	2.2332	2.1931	1.3622	2.1922	1.0764
O6	3.5983	4.2060	3.8716	4.2063	1.3539		1.3912	2.1718	2.2246	3.2670	2.0625
N7	2.4421	3.1613	2.5186	3.1619	2.2332	1.3912		1.3300	2.2696	3.3067	3.2221
C8	1.4934	2.1391	2.1213	2.1391	2.1931	2.1718	1.3300		1.4196	2.2499	3.2645
C9	2.6309	2.9739	3.4785	2.9733	1.3622	2.2246	2.2696	1.4196		1.0757	2.2505
H10	3.0439	3.1528	4.0526	3.1514	2.1922	3.2670	3.3067	2.2499	1.0757		2.7743
H11	4.7179	5.1112	5.3535	5.1109	1.0764	2.0625	3.2221	3.2645	2.2505	2.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.645	C1	C8	C9	129.131
H2	C1	H3	108.707	H2	C1	H4	108.060
H2	C1	C8	110.876	H3	C1	H4	108.707
H3	C1	C8	109.555	H4	C1	C8	110.873
C5	O6	N7	108.876	C5	C9	C8	104.049
C5	C9	H10	127.722	O6	C5	C9	109.971
O6	C5	H11	115.661	O6	N7	C8	105.880
N7	C8	C9	111.224	C8	C9	H10	128.229
C9	C5	H11	134.368

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: MP2/6-31G**

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 C4H5NO (3-Methylisoxazole)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)