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	hartrees
Energy at 0K	-244.976187
Energy at 298.15K
HF Energy	-244.454092
Nuclear repulsion energy	157.176206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3334	3190	0.53	122.79	0.14	0.24
2	A'	3306	3163	0.18	41.20	0.28	0.44
3	A'	3292	3149	0.79	78.85	0.59	0.74
4	A'	1546	1479	7.17	11.67	0.14	0.24
5	A'	1424	1363	29.20	17.64	0.46	0.63
6	A'	1367	1308	5.71	7.25	0.14	0.25
7	A'	1210	1158	2.45	8.29	0.20	0.33
8	A'	1156	1106	16.21	8.31	0.57	0.72
9	A'	1091	1044	0.24	6.21	0.22	0.35
10	A'	1020	976	16.34	1.29	0.69	0.81
11	A'	922	882	4.26	6.21	0.55	0.71
12	A'	892	854	0.82	2.22	0.45	0.62
13	A'	748	715	14.00	10.40	0.14	0.25
14	A"	837	801	19.40	2.51	0.75	0.86
15	A"	796	762	3.75	0.01	0.75	0.86
16	A"	752	720	64.48	1.58	0.75	0.86
17	A"	612	586	3.87	0.13	0.75	0.86
18	A"	580	555	10.88	1.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.388
C2	0.659	-0.969
C3	0.000	1.168
N4	-0.688	-1.060
O5	-1.142	0.353
H6	2.163	0.723
H7	1.234	-1.887
H8	-0.194	2.232

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4374	1.3761	2.3269	2.2761	1.0821	2.2773	2.2716
C2	1.4374		2.2366	1.3506	2.2345	2.2629	1.0830	3.3123
C3	1.3761	2.2366		2.3319	1.4037	2.2080	3.2951	1.0808
N4	2.3269	1.3506	2.3319		1.4836	3.3620	2.0924	3.3282
O5	2.2761	2.2345	1.4037	1.4836		3.3256	3.2653	2.1048
H6	1.0821	2.2629	2.2080	3.3620	3.3256		2.7700	2.7982
H7	2.2773	1.0830	3.2951	2.0924	3.2653	2.7700		4.3590
H8	2.2716	3.3123	1.0808	3.3282	2.1048	2.7982	4.3590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.113	C1	C2	H7	128.711
C1	C3	O5	109.930	C1	C3	H8	134.878
C2	C1	C3	105.284	C2	C1	H6	127.266
C2	N4	O5	103.973	C3	C1	H6	127.451
C3	O5	N4	107.699	N4	C2	H7	118.176
O5	C3	H8	115.192

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)