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	hartrees
Energy at 0K	-284.503246
Energy at 298.15K	-284.509723
HF Energy	-283.629018
Nuclear repulsion energy	223.319506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3140	0.32
2	A	3323	3119	0.02
3	A	3211	3014	5.26
4	A	3182	2986	11.56
5	A	3112	2921	12.15
6	A	1693	1589	20.04
7	A	1569	1473	9.27
8	A	1548	1453	4.70
9	A	1540	1446	8.59
10	A	1508	1415	47.09
11	A	1466	1376	1.32
12	A	1336	1254	1.06
13	A	1210	1136	17.93
14	A	1120	1051	10.03
15	A	1099	1031	1.84
16	A	1069	1003	2.87
17	A	1006	944	19.16
18	A	1004	943	8.67
19	A	939	882	10.91
20	A	854	801	3.68
21	A	779	731	41.08
22	A	677	635	6.44
23	A	653	613	0.44
24	A	611	573	6.97
25	A	343	322	6.45
26	A	273	257	4.43
27	A	123	115	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	0.026	-0.000
H2	-2.520	0.539	-0.885
H3	-2.497	-1.002	-0.000
H4	-2.520	0.539	0.885
C5	1.483	0.575	0.000
O6	1.374	-0.769	-0.000
N7	0.027	-1.106	0.000
C8	-0.635	0.027	0.000
C9	0.257	1.147	-0.000
H10	0.009	2.198	0.000
H11	2.492	0.963	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0942	1.0918	1.0942	3.6560	3.5940	2.4372	1.4965	2.6387	3.0494	4.7167
H2	1.0942		1.7776	1.7699	4.1000	4.2016	3.1585	2.1445	2.9775	3.1515	5.1065
H3	1.0918	1.7776		1.7775	4.2820	3.8784	2.5269	2.1281	3.4944	4.0653	5.3621
H4	1.0942	1.7699	1.7775		4.1000	4.2016	3.1584	2.1446	2.9777	3.1515	5.1066
C5	3.6560	4.1000	4.2820	4.1000		1.3481	2.2236	2.1879	1.3531	2.1926	1.0801
O6	3.5940	4.2016	3.8784	4.2016	1.3481		1.3880	2.1603	2.2176	3.2655	2.0606
N7	2.4372	3.1585	2.5269	3.1584	2.2236	1.3880		1.3117	2.2647	3.3037	3.2171
C8	1.4965	2.1445	2.1281	2.1446	2.1879	2.1603	1.3117		1.4324	2.2648	3.2634
C9	2.6387	2.9775	3.4944	2.9777	1.3531	2.2176	2.2647	1.4324		1.0796	2.2419
H10	3.0494	3.1515	4.0653	3.1515	2.1926	3.2655	3.3037	2.2648	1.0796		2.7728
H11	4.7167	5.1065	5.3621	5.1066	1.0801	2.0606	3.2171	3.2634	2.2419	2.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.287	C1	C8	C9	128.549
H2	C1	H3	108.812	H2	C1	H4	107.951
H2	C1	C8	110.791	H3	C1	H4	108.810
H3	C1	C8	109.627	H4	C1	C8	110.792
C5	O6	N7	108.710	C5	C9	C8	103.495
C5	C9	H10	128.314	O6	C5	C9	110.368
O6	C5	H11	115.686	O6	N7	C8	106.263
N7	C8	C9	111.164	C8	C9	H10	128.191
C9	C5	H11	133.945

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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