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	hartrees
Energy at 0K	-245.424564
Energy at 298.15K
HF Energy	-244.618666
Nuclear repulsion energy	160.983261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3321	0.05
2	A'	3296	3296	0.12
3	A'	3277	3277	1.17
4	A'	1622	1622	11.37
5	A'	1499	1499	34.35
6	A'	1405	1405	8.07
7	A'	1250	1250	5.80
8	A'	1159	1159	21.58
9	A'	1117	1117	8.35
10	A'	1045	1045	5.63
11	A'	931	931	16.47
12	A'	912	912	0.74
13	A'	899	899	22.52
14	A"	892	892	8.63
15	A"	865	865	1.61
16	A"	769	769	56.32
17	A"	634	634	1.91
18	A"	595	595	14.27

Atom	x (Å)	y (Å)
C1	1.136	0.372
C2	0.619	-0.970
C3	0.000	1.132
N4	-0.697	-0.995
O5	-1.100	0.345
H6	2.170	0.704
H7	1.162	-1.914
H8	-0.184	2.204

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4382	1.3669	2.2867	2.2361	1.0860	2.2866	2.2579
C2	1.4382		2.1916	1.3166	2.1642	2.2821	1.0891	3.2740
C3	1.3669	2.1916		2.2384	1.3528	2.2118	3.2606	1.0873
N4	2.2867	1.3166	2.2384		1.3987	3.3328	2.0740	3.2396
O5	2.2361	2.1642	1.3528	1.3987		3.2896	3.1966	2.0726
H6	1.0860	2.2821	2.2118	3.3328	3.2896		2.8060	2.7911
H7	2.2866	1.0891	3.2606	2.0740	3.1966	2.8060		4.3326
H8	2.2579	3.2740	1.0873	3.2396	2.0726	2.7911	4.3326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.136	C1	C2	H7	129.059
C1	C3	O5	110.610	C1	C3	H8	133.531
C2	C1	C3	102.727	C2	C1	H6	128.868
C2	N4	O5	105.657	C3	C1	H6	128.405
C3	O5	N4	108.870	N4	C2	H7	118.805
O5	C3	H8	115.859

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)