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	hartrees
Energy at 0K	-245.380144
Energy at 298.15K	-245.384729
HF Energy	-244.598658
Nuclear repulsion energy	162.173764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3163	0.12
2	A'	3373	3142	0.29
3	A'	3355	3126	1.20
4	A'	1667	1553	9.76
5	A'	1535	1430	32.75
6	A'	1452	1352	7.13
7	A'	1297	1208	7.26
8	A'	1207	1124	19.68
9	A'	1155	1076	8.99
10	A'	1076	1003	3.99
11	A'	979	912	40.63
12	A'	941	876	7.02
13	A'	936	872	1.22
14	A"	888	827	10.55
15	A"	849	791	9.59
16	A"	778	725	59.06
17	A"	639	595	0.52
18	A"	588	547	15.59

Atom	x (Å)	y (Å)
H1	-0.179	2.183
C2	0.000	1.124
H3	2.152	0.692
C4	1.130	0.369
O5	-1.092	0.341
H6	1.154	-1.898
C7	0.615	-0.967
N8	-0.694	-0.980

	H1	C2	H3	C4	O5	H6	C7	N8
H1		1.0742	2.7671	2.2368	2.0557	4.2925	3.2482	3.2045
C2	1.0742		2.1954	1.3589	1.3436	3.2341	2.1791	2.2150
H3	2.7671	2.1954		1.0724	3.2638	2.7753	2.2620	3.3008
C4	2.2368	1.3589	1.0724		2.2225	2.2664	1.4315	2.2681
O5	2.0557	1.3436	3.2638	2.2225		3.1718	2.1509	1.3803
H6	4.2925	3.2341	2.7753	2.2664	3.1718		1.0756	2.0630
C7	3.2482	2.1791	2.2620	1.4315	2.1509	1.0756		1.3085
N8	3.2045	2.2150	3.3008	2.2681	1.3803	2.0630	1.3085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	133.318	C1	C2	H7	173.183
C1	C3	O5	38.767	C1	C3	H8	63.033
C2	C1	C3	47.828	C2	C1	H6	8.517
C2	N4	O5	34.451	C3	C1	H6	39.311
C3	O5	N4	5.462	N4	C2	H7	39.864
O5	C3	H8	24.266

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)