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	hartrees
Energy at 0K	-245.593860
Energy at 298.15K
HF Energy	-244.684563
Nuclear repulsion energy	162.979098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3351	0.33
2	A'	3326	3326	0.36
3	A'	3309	3309	0.95
4	A'	1651	1651	9.28
5	A'	1516	1516	30.44
6	A'	1438	1438	9.36
7	A'	1287	1287	7.14
8	A'	1202	1202	20.70
9	A'	1149	1149	9.10
10	A'	1060	1060	3.58
11	A'	984	984	38.95
12	A'	945	945	5.21
13	A'	938	938	2.68
14	A"	930	930	6.11
15	A"	904	904	0.97
16	A"	808	808	61.66
17	A"	658	658	1.41
18	A"	617	617	12.85

Atom	x (Å)	y (Å)
C1	1.124	0.369
C2	0.612	-0.961
C3	0.000	1.119
N4	-0.691	-0.978
O5	-1.086	0.338
H6	2.144	0.697
H7	1.145	-1.894
H8	-0.182	2.177

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4250	1.3518	2.2598	2.2103	1.0715	2.2627	2.2306
C2	1.4250		2.1683	1.3026	2.1377	2.2578	1.0747	3.2367
C3	1.3518	2.1683		2.2078	1.3376	2.1852	3.2235	1.0732
N4	2.2598	1.3026	2.2078		1.3739	3.2926	2.0518	3.1955
O5	2.2103	2.1377	1.3376	1.3739		3.2498	3.1559	2.0491
H6	1.0715	2.2578	2.1852	3.2926	3.2498		2.7771	2.7566
H7	2.2627	1.0747	3.2235	2.0518	3.1559	2.7771		4.2817
H8	2.2306	3.2367	1.0732	3.1955	2.0491	2.7566	4.2817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.812	C1	C2	H7	129.171
C1	C3	O5	110.540	C1	C3	H8	133.475
C2	C1	C3	102.652	C2	C1	H6	128.934
C2	N4	O5	105.979	C3	C1	H6	128.414
C3	O5	N4	109.016	N4	C2	H7	119.018
O5	C3	H8	115.985

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3/Def2TZVPP

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 C3H3NO (Isoxazole)

using model chemistry: MP3/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)