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	hartrees
Energy at 0K	-243.737777
Energy at 298.15K
HF Energy	-243.203535
Nuclear repulsion energy	157.183937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3187	0.32
2	A'	3262	3162	0.07
3	A'	3240	3140	1.62
4	A'	1563	1514	9.04
5	A'	1394	1351	23.98
6	A'	1371	1329	6.27
7	A'	1232	1194	5.87
8	A'	1159	1123	12.97
9	A'	1033	1001	3.52
10	A'	995	965	11.31
11	A'	931	902	5.68
12	A'	889	861	0.67
13	A'	799	774	15.32
14	A"	896	868	6.73
15	A"	882	855	0.90
16	A"	778	754	65.42
17	A"	621	602	10.92
18	A"	563	546	9.64

Atom	x (Å)	y (Å)
C1	1.131	0.403
C2	0.652	-0.967
C3	0.000	1.162
N4	-0.675	-1.071
O5	-1.150	0.353
H6	2.159	0.735
H7	1.247	-1.872
H8	-0.178	2.227

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4509	1.3623	2.3311	2.2822	1.0800	2.2772	2.2459
C2	1.4509		2.2263	1.3312	2.2342	2.2731	1.0828	3.3005
C3	1.3623	2.2263		2.3325	1.4061	2.2004	3.2796	1.0806
N4	2.3311	1.3312	2.3325		1.5015	3.3604	2.0820	3.3359
O5	2.2822	2.2342	1.4061	1.5015		3.3311	3.2706	2.1117
H6	1.0800	2.2731	2.2004	3.3604	3.3311		2.7617	2.7724
H7	2.2772	1.0828	3.2796	2.0820	3.2706	2.7617		4.3397
H8	2.2459	3.3005	1.0806	3.3359	2.1117	2.7724	4.3397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.769	C1	C2	H7	127.394
C1	C3	O5	111.037	C1	C3	H8	133.332
C2	C1	C3	104.580	C2	C1	H6	127.220
C2	N4	O5	103.972	C3	C1	H6	128.200
C3	O5	N4	106.642	N4	C2	H7	118.837
O5	C3	H8	115.630

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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 C3H3NO (Isoxazole)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)