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	hartrees
Energy at 0K	-284.593467
Energy at 298.15K	-284.599903
HF Energy	-283.685664
Nuclear repulsion energy	223.196754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3151	0.09
2	A	3294	3131	0.05
3	A	3192	3033	5.16
4	A	3167	3010	11.28
5	A	3087	2933	14.99
6	A	1599	1519	20.50
7	A	1531	1455	15.45
8	A	1519	1443	10.37
9	A	1506	1432	15.29
10	A	1446	1374	11.18
11	A	1432	1361	6.81
12	A	1304	1239	0.02
13	A	1185	1126	19.63
14	A	1092	1038	11.81
15	A	1077	1024	1.10
16	A	1039	987	1.88
17	A	997	948	11.03
18	A	989	940	6.87
19	A	922	876	9.57
20	A	833	791	0.99
21	A	769	730	55.36
22	A	667	634	4.81
23	A	643	611	0.02
24	A	620	589	3.62
25	A	336	319	6.18
26	A	265	252	5.88
27	A	122	116	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	0.018	-0.000
H2	-2.526	0.526	-0.884
H3	-2.490	-1.012	-0.000
H4	-2.526	0.526	0.884
C5	1.482	0.577	-0.000
O6	1.382	-0.765	-0.000
N7	0.036	-1.107	0.000
C8	-0.637	0.032	-0.000
C9	0.246	1.151	0.000
H10	-0.005	2.201	0.000
H11	2.490	0.966	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0928	1.0906	1.0928	3.6569	3.5998	2.4419	1.4947	2.6337	3.0480	4.7182
H2	1.0928		1.7742	1.7673	4.1045	4.2092	3.1636	2.1429	2.9754	3.1532	5.1122
H3	1.0906	1.7742		1.7742	4.2781	3.8797	2.5273	2.1270	3.4877	4.0623	5.3587
H4	1.0928	1.7673	1.7742		4.1046	4.2092	3.1634	2.1428	2.9753	3.1531	5.1123
C5	3.6569	4.1045	4.2781	4.1046		1.3455	2.2198	2.1881	1.3635	2.2026	1.0806
O6	3.5998	4.2092	3.8797	4.2092	1.3455		1.3890	2.1707	2.2278	3.2747	2.0554
N7	2.4419	3.1636	2.5273	3.1634	2.2198	1.3890		1.3230	2.2679	3.3086	3.2128
C8	1.4947	2.1429	2.1270	2.1428	2.1881	2.1707	1.3230		1.4252	2.2594	3.2637
C9	2.6337	2.9754	3.4877	2.9753	1.3635	2.2278	2.2679	1.4252		1.0798	2.2522
H10	3.0480	3.1532	4.0623	3.1531	2.2026	3.2747	3.3086	2.2594	1.0798		2.7844
H11	4.7182	5.1122	5.3587	5.1123	1.0806	2.0554	3.2128	3.2637	2.2522	2.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.013	C1	C8	C9	128.818
H2	C1	H3	108.699	H2	C1	H4	107.927
H2	C1	C8	110.864	H3	C1	H4	108.699
H3	C1	C8	109.723	H4	C1	C8	110.863
C5	O6	N7	108.527	C5	C9	C8	103.350
C5	C9	H10	128.345	O6	C5	C9	110.643
O6	C5	H11	115.388	O6	N7	C8	106.310
N7	C8	C9	111.170	C8	C9	H10	128.304
C9	C5	H11	133.969

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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