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	hartrees
Energy at 0K	-245.407943
Energy at 298.15K
HF Energy	-244.620629
Nuclear repulsion energy	161.256064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3319	0.06
2	A'	3294	3294	0.17
3	A'	3277	3277	1.24
4	A'	1627	1627	10.14
5	A'	1502	1502	30.56
6	A'	1411	1411	6.98
7	A'	1256	1256	6.61
8	A'	1171	1171	20.06
9	A'	1124	1124	7.91
10	A'	1047	1047	4.64
11	A'	957	957	35.02
12	A'	923	923	5.19
13	A'	919	919	4.56
14	A"	907	907	6.46
15	A"	877	877	0.00
16	A"	783	783	62.15
17	A"	642	642	1.05
18	A"	603	603	12.47

Atom	x (Å)	y (Å)
C1	1.135	0.372
C2	0.619	-0.971
C3	0.000	1.132
N4	-0.699	-0.988
O5	-1.096	0.341
H6	2.169	0.705
H7	1.158	-1.916
H8	-0.186	2.203

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4384	1.3665	2.2830	2.2319	1.0859	2.2882	2.2585
C2	1.4384		2.1921	1.3174	2.1590	2.2829	1.0886	3.2745
C3	1.3665	2.1921		2.2325	1.3522	2.2102	3.2611	1.0870
N4	2.2830	1.3174	2.2325		1.3871	3.3300	2.0756	3.2323
O5	2.2319	2.1590	1.3522	1.3871		3.2852	3.1900	2.0730
H6	1.0859	2.2829	2.2102	3.3300	3.2852		2.8098	2.7908
H7	2.2882	1.0886	3.2611	2.0756	3.1900	2.8098		4.3333
H8	2.2585	3.2745	1.0870	3.2323	2.0730	2.7908	4.3333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.803	C1	C2	H7	129.260
C1	C3	O5	110.354	C1	C3	H8	133.680
C2	C1	C3	102.772	C2	C1	H6	128.945
C2	N4	O5	105.907	C3	C1	H6	128.283
C3	O5	N4	109.163	N4	C2	H7	118.936
O5	C3	H8	115.966

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)