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	hartrees
Energy at 0K	-245.354613
Energy at 298.15K
HF Energy	-244.590711
Nuclear repulsion energy	161.750393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3142	0.10
2	A'	3345	3120	0.09
3	A'	3325	3101	2.47
4	A'	1663	1551	8.49
5	A'	1528	1425	32.56
6	A'	1445	1348	8.32
7	A'	1287	1200	6.17
8	A'	1194	1114	18.13
9	A'	1146	1069	8.15
10	A'	1074	1002	3.88
11	A'	948	884	22.96
12	A'	927	865	0.15
13	A'	924	861	17.41
14	A"	901	840	6.54
15	A"	868	810	2.71
16	A"	787	734	44.32
17	A"	638	595	1.40
18	A"	597	557	16.26

Atom	x (Å)	y (Å)
C1	1.128	0.374
C2	0.620	-0.961
C3	0.000	1.128
N4	-0.691	-0.996
O5	-1.097	0.341
H6	2.151	0.702
H7	1.166	-1.890
H8	-0.185	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4279	1.3564	2.2771	2.2250	1.0746	2.2643	2.2391
C2	1.4279		2.1786	1.3118	2.1545	2.2599	1.0779	3.2499
C3	1.3564	2.1786		2.2335	1.3505	2.1928	3.2353	1.0761
N4	2.2771	1.3118	2.2335		1.3967	3.3107	2.0615	3.2238
O5	2.2250	2.1545	1.3505	1.3967		3.2682	3.1777	2.0603
H6	1.0746	2.2599	2.1928	3.3107	3.2682		2.7723	2.7689
H7	2.2643	1.0779	3.2353	2.0615	3.1777	2.7723		4.2959
H8	2.2391	3.2499	1.0761	3.2238	2.0603	2.7689	4.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.362	C1	C2	H7	128.730
C1	C3	O5	110.570	C1	C3	H8	133.676
C2	C1	C3	102.943	C2	C1	H6	128.572
C2	N4	O5	105.352	C3	C1	H6	128.485
C3	O5	N4	108.773	N4	C2	H7	118.908
O5	C3	H8	115.754

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/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 C3H3NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)