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	hartrees
Energy at 0K	-245.444351
Energy at 298.15K
HF Energy	-244.686185
Nuclear repulsion energy	164.389418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3422	0.41
2	A'	3396	3396	0.26
3	A'	3378	3378	1.21
4	A'	1716	1716	13.67
5	A'	1570	1570	39.26
6	A'	1490	1490	13.07
7	A'	1335	1335	9.57
8	A'	1243	1243	20.22
9	A'	1190	1190	10.62
10	A'	1092	1092	2.03
11	A'	1024	1024	46.89
12	A'	977	977	6.36
13	A'	968	968	2.01
14	A"	996	996	4.77
15	A"	970	970	0.37
16	A"	848	848	63.20
17	A"	686	686	1.88
18	A"	639	639	14.78

Atom	x (Å)	y (Å)
C1	1.116	0.366
C2	0.602	-0.956
C3	0.000	1.110
N4	-0.686	-0.967
O5	-1.074	0.336
H6	2.131	0.691
H7	1.132	-1.885
H8	-0.177	2.163

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4180	1.3413	2.2414	2.1906	1.0656	2.2504	2.2137
C2	1.4180		2.1518	1.2886	2.1169	2.2468	1.0691	3.2146
C3	1.3413	2.1518		2.1870	1.3238	2.1717	3.2013	1.0677
N4	2.2414	1.2886	2.1870		1.3597	3.2685	2.0368	3.1708
O5	2.1906	2.1169	1.3238	1.3597		3.2248	3.1307	2.0352
H6	1.0656	2.2468	2.1717	3.2685	3.2248		2.7622	2.7370
H7	2.2504	1.0691	3.2013	2.0368	3.1307	2.7622		4.2537
H8	2.2137	3.2146	1.0677	3.1708	2.0352	2.7370	4.2537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.721	C1	C2	H7	129.053
C1	C3	O5	110.558	C1	C3	H8	133.211
C2	C1	C3	102.451	C2	C1	H6	128.998
C2	N4	O5	106.107	C3	C1	H6	128.551
C3	O5	N4	109.163	N4	C2	H7	119.225
O5	C3	H8	116.232

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CID/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: CID/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)