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	hartrees
Energy at 0K	-245.640211
Energy at 298.15K
HF Energy	-244.672386
Nuclear repulsion energy	161.611745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3297	3127
2	A'	3270	3102
3	A'	3253	3086
4	A'	1594	1512
5	A'	1466	1391
6	A'	1398	1326
7	A'	1243	1179
8	A'	1158	1099
9	A'	1118	1061
10	A'	1042	988
11	A'	923	876
12	A'	904	858
13	A'	879	834
14	A"	906	859
15	A"	874	829
16	A"	781	741
17	A"	637	604
18	A"	599	569

Atom	x (Å)	y (Å)
C1	1.130	0.370
C2	0.620	-0.962
C3	0.000	1.126
N4	-0.694	-0.996
O5	-1.098	0.346
H6	2.154	0.700
H7	1.162	-1.895
H8	-0.180	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4268	1.3598	2.2784	2.2282	1.0754	2.2659	2.2411
C2	1.4268		2.1788	1.3140	2.1596	2.2615	1.0789	3.2510
C3	1.3598	2.1788		2.2324	1.3468	2.1957	3.2374	1.0775
N4	2.2784	1.3140	2.2324		1.4014	3.3138	2.0619	3.2255
O5	2.2282	2.1596	1.3468	1.4014		3.2709	3.1829	2.0586
H6	1.0754	2.2615	2.1957	3.3138	3.2709		2.7783	2.7682
H7	2.2659	1.0789	3.2374	2.0619	3.1829	2.7783		4.2988
H8	2.2411	3.2510	1.0775	3.2255	2.0586	2.7682	4.2988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.393	C1	C2	H7	128.927
C1	C3	O5	110.819	C1	C3	H8	133.381
C2	C1	C3	102.840	C2	C1	H6	128.781
C2	N4	O5	105.323	C3	C1	H6	128.380
C3	O5	N4	108.625	N4	C2	H7	118.680
O5	C3	H8	115.800

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD(T)/cc-pVTZ

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(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)