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	hartrees
Energy at 0K	-244.627153
Energy at 298.15K	-244.631637
Nuclear repulsion energy	159.872282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3275	1.90
2	A'	3250	3250	2.80
3	A'	3233	3233	0.46
4	A'	1562	1562	7.85
5	A'	1445	1445	23.03
6	A'	1358	1358	4.85
7	A'	1213	1213	7.18
8	A'	1122	1122	21.85
9	A'	1103	1103	2.02
10	A'	1033	1033	13.91
11	A'	914	914	2.14
12	A'	905	905	0.81
13	A'	772	772	16.93
14	A"	904	904	5.44
15	A"	862	862	2.97
16	A"	774	774	77.17
17	A"	632	632	3.77
18	A"	601	601	11.88

Atom	x (Å)	y (Å)
H1	-0.181	2.216
C2	0.000	1.145
H3	2.160	0.699
C4	1.124	0.373
O5	-1.113	0.351
H6	1.202	-1.888
C7	0.635	-0.959
N8	-0.691	-1.028

	H1	C2	H3	C4	O5	H6	C7	N8
H1		1.0861	2.7896	2.2585	2.0847	4.3307	3.2783	3.2842
C2	1.0861		2.2053	1.3638	1.3670	3.2624	2.1980	2.2808
H3	2.7896	2.2053		1.0857	3.2909	2.7586	2.2527	3.3332
C4	2.2585	1.3638	1.0857		2.2369	2.2623	1.4192	2.2932
O5	2.0847	1.3670	3.2909	2.2369		3.2200	2.1840	1.4424
H6	4.3307	3.2624	2.7586	2.2623	3.2200		1.0881	2.0786
C7	3.2783	2.1980	2.2527	1.4192	2.1840	1.0881		1.3275
N8	3.2842	2.2808	3.3332	2.2932	1.4424	2.0786	1.3275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	134.095	C1	C2	H7	172.825
C1	C3	O5	39.014	C1	C3	H8	64.157
C2	C1	C3	47.446	C2	C1	H6	9.012
C2	N4	O5	35.049	C3	C1	H6	38.434
C3	O5	N4	5.505	N4	C2	H7	38.731
O5	C3	H8	25.143

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: SVWN/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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Number	Element	Mulliken
1	H	0.221
2	C	0.070
3	H	0.190
4	C	-0.171
5	O	-0.343
6	H	0.213
7	C	-0.061
8	N	-0.119

	x	y	z	Total
	3.055	1.605	0.000	3.451
CHELPG
AIM
ESP

	x	y	z
x	5.997	-0.211	0.000
y	-0.211	6.779	0.000
z	0.000	0.000	2.213

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: SVWN/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)