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	hartrees
Energy at 0K	-245.492261
Energy at 298.15K
HF Energy	-244.610401
Nuclear repulsion energy	162.334181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3165	0.33
2	A'	3311	3136	0.17
3	A'	3296	3122	0.96
4	A'	1639	1553	9.24
5	A'	1502	1423	31.86
6	A'	1421	1346	12.11
7	A'	1273	1206	6.94
8	A'	1189	1126	19.88
9	A'	1136	1076	8.24
10	A'	1058	1003	3.62
11	A'	946	896	26.51
12	A'	929	880	5.84
13	A'	925	876	5.65
14	A"	932	883	4.55
15	A"	899	852	0.95
16	A"	802	760	45.10
17	A"	651	616	2.71
18	A"	608	576	13.46

Atom	x (Å)	y (Å)
C1	1.128	0.372
C2	0.615	-0.960
C3	0.000	1.120
N4	-0.692	-0.987
O5	-1.092	0.341
H6	2.152	0.701
H7	1.156	-1.894
H8	-0.188	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4272	1.3541	2.2716	2.2202	1.0754	2.2661	2.2379
C2	1.4272		2.1695	1.3078	2.1461	2.2630	1.0793	3.2426
C3	1.3541	2.1695		2.2180	1.3415	2.1924	3.2285	1.0777
N4	2.2716	1.3078	2.2180		1.3863	3.3074	2.0588	3.2082
O5	2.2202	2.1461	1.3415	1.3863		3.2636	3.1696	2.0507
H6	1.0754	2.2630	2.1924	3.3074	3.2636		2.7800	2.7689
H7	2.2661	1.0793	3.2285	2.0588	3.1696	2.7800		4.2915
H8	2.2379	3.2426	1.0777	3.2082	2.0507	2.7689	4.2915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.240	C1	C2	H7	128.874
C1	C3	O5	110.902	C1	C3	H8	133.612
C2	C1	C3	102.496	C2	C1	H6	128.910
C2	N4	O5	105.576	C3	C1	H6	128.594
C3	O5	N4	108.786	N4	C2	H7	118.886
O5	C3	H8	115.486

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)