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	hartrees
Energy at 0K	-244.995883
Energy at 298.15K
HF Energy	-244.455626
Nuclear repulsion energy	157.278136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3171	0.02
2	A'	3263	3144	0.06
3	A'	3246	3128	1.64
4	A'	1585	1527	8.32
5	A'	1446	1394	24.92
6	A'	1374	1324	9.49
7	A'	1244	1199	7.59
8	A'	1153	1111	14.26
9	A'	1059	1020	2.47
10	A'	1008	971	16.85
11	A'	920	887	5.73
12	A'	889	857	1.31
13	A'	717	691	19.46
14	A"	868	836	10.47
15	A"	836	805	4.24
16	A"	756	728	56.09
17	A"	605	583	8.13
18	A"	559	539	13.36

Atom	x (Å)	y (Å)
C1	1.132	0.396
C2	0.649	-0.972
C3	0.000	1.167
N4	-0.681	-1.064
O5	-1.142	0.354
H6	2.166	0.724
H7	1.234	-1.888
H8	-0.187	2.234

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4505	1.3696	2.3274	2.2741	1.0846	2.2860	2.2630
C2	1.4505		2.2352	1.3334	2.2284	2.2753	1.0864	3.3139
C3	1.3696	2.2352		2.3320	1.4016	2.2103	3.2944	1.0840
N4	2.3274	1.3334	2.3320		1.4905	3.3615	2.0846	3.3348
O5	2.2741	2.2284	1.4016	1.4905		3.3281	3.2663	2.1090
H6	1.0846	2.2753	2.2103	3.3615	3.3281		2.7735	2.7958
H7	2.2860	1.0864	3.2944	2.0846	3.2663	2.7735		4.3604
H8	2.2630	3.3139	1.0840	3.3348	2.1090	2.7958	4.3604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.376	C1	C2	H7	128.016
C1	C3	O5	110.291	C1	C3	H8	134.209
C2	C1	C3	104.820	C2	C1	H6	127.073
C2	N4	O5	104.073	C3	C1	H6	128.107
C3	O5	N4	107.441	N4	C2	H7	118.609
O5	C3	H8	115.500

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)