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	hartrees
Energy at 0K	-245.330654
Energy at 298.15K
HF Energy	-244.584684
Nuclear repulsion energy	161.622729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3139	0.10
2	A'	3302	3118	0.07
3	A'	3282	3099	2.05
4	A'	1656	1564	8.11
5	A'	1523	1438	32.54
6	A'	1436	1356	9.50
7	A'	1282	1210	6.67
8	A'	1192	1125	20.49
9	A'	1143	1079	8.47
10	A'	1071	1011	4.17
11	A'	947	894	22.28
12	A'	927	876	0.06
13	A'	922	871	19.30
14	A"	888	839	7.62
15	A"	854	807	4.69
16	A"	777	734	46.77
17	A"	639	603	1.41
18	A"	597	563	18.08

Atom	x (Å)	y (Å)
C1	1.128	0.374
C2	0.620	-0.961
C3	0.000	1.128
N4	-0.691	-0.996
O5	-1.098	0.341
H6	2.157	0.703
H7	1.169	-1.896
H8	-0.189	2.194

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4285	1.3564	2.2777	2.2256	1.0809	2.2705	2.2457
C2	1.4285		2.1791	1.3118	2.1551	2.2654	1.0840	3.2565
C3	1.3564	2.1791		2.2343	1.3510	2.1988	3.2419	1.0820
N4	2.2777	1.3118	2.2343		1.3975	3.3171	2.0661	3.2293
O5	2.2256	2.1551	1.3510	1.3975		3.2752	3.1841	2.0637
H6	1.0809	2.2654	2.1988	3.3171	3.2752		2.7803	2.7798
H7	2.2705	1.0840	3.2419	2.0661	3.1841	2.7803		4.3088
H8	2.2457	3.2565	1.0820	3.2293	2.0637	2.7798	4.3088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.370	C1	C2	H7	128.767
C1	C3	O5	110.580	C1	C3	H8	133.828
C2	C1	C3	102.948	C2	C1	H6	128.515
C2	N4	O5	105.352	C3	C1	H6	128.537
C3	O5	N4	108.751	N4	C2	H7	118.863
O5	C3	H8	115.592

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)