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	hartrees
Energy at 0K	-245.433970
Energy at 298.15K
HF Energy	-244.644186
Nuclear repulsion energy	162.488092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3176	0.06
2	A'	3300	3152	0.14
3	A'	3282	3134	1.67
4	A'	1644	1570	7.60
5	A'	1510	1442	28.83
6	A'	1430	1365	8.72
7	A'	1277	1220	8.34
8	A'	1200	1146	18.49
9	A'	1144	1093	9.38
10	A'	1057	1010	2.42
11	A'	996	951	42.73
12	A'	939	897	4.00
13	A'	933	891	1.26
14	A"	900	860	6.55
15	A"	887	847	1.21
16	A"	797	761	57.04
17	A"	648	619	0.82
18	A"	608	581	14.89

Atom	x (Å)	y (Å)
C1	1.129	0.371
C2	0.613	-0.964
C3	0.000	1.123
N4	-0.695	-0.978
O5	-1.088	0.336
H6	2.156	0.699
H7	1.147	-1.905
H8	-0.189	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4314	1.3569	2.2688	2.2170	1.0781	2.2757	2.2434
C2	1.4314		2.1756	1.3082	2.1405	2.2691	1.0816	3.2510
C3	1.3569	2.1756		2.2132	1.3426	2.1973	3.2380	1.0798
N4	2.2688	1.3082	2.2132		1.3712	3.3080	2.0621	3.2047
O5	2.2170	2.1405	1.3426	1.3712		3.2638	3.1644	2.0572
H6	1.0781	2.2691	2.1973	3.3080	3.2638		2.7929	2.7765
H7	2.2757	1.0816	3.2380	2.0621	3.1644	2.7929		4.3037
H8	2.2434	3.2510	1.0798	3.2047	2.0572	2.7765	4.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.746	C1	C2	H7	129.276
C1	C3	O5	110.420	C1	C3	H8	133.738
C2	C1	C3	102.534	C2	C1	H6	128.886
C2	N4	O5	106.021	C3	C1	H6	128.580
C3	O5	N4	109.279	N4	C2	H7	118.978
O5	C3	H8	115.842

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/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 C3H3NO (Isoxazole)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)