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	hartrees
Energy at 0K	-245.450476
Energy at 298.15K
HF Energy	-244.615325
Nuclear repulsion energy	159.909841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3288	3215
2	A'	3264	3192
3	A'	3245	3173
4	A'	1574	1539
5	A'	1457	1425
6	A'	1374	1343
7	A'	1217	1190
8	A'	1130	1105
9	A'	1093	1068
10	A'	1029	1006
11	A'	909	889
12	A'	889	870
13	A'	836	817
14	A"	860	841
15	A"	826	807
16	A"	747	731
17	A"	616	602
18	A"	581	568

Atom	x (Å)	y (Å)
C1	1.141	0.373
C2	0.626	-0.972
C3	0.000	1.140
N4	-0.701	-1.007
O5	-1.108	0.351
H6	2.178	0.706
H7	1.173	-1.918
H8	-0.183	2.215

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4404	1.3752	2.3013	2.2495	1.0892	2.2910	2.2689
C2	1.4404		2.2032	1.3273	2.1812	2.2862	1.0923	3.2884
C3	1.3752	2.2032		2.2581	1.3605	2.2210	3.2752	1.0904
N4	2.3013	1.3273	2.2581		1.4171	3.3500	2.0833	3.2629
O5	2.2495	2.1812	1.3605	1.4171		3.3055	3.2170	2.0811
H6	1.0892	2.2862	2.2210	3.3500	3.3055		2.8103	2.8022
H7	2.2910	1.0923	3.2752	2.0833	3.2170	2.8103		4.3497
H8	2.2689	3.2884	1.0904	3.2629	2.0811	2.8022	4.3497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.441	C1	C2	H7	129.014
C1	C3	O5	110.624	C1	C3	H8	133.581
C2	C1	C3	102.953	C2	C1	H6	128.785
C2	N4	O5	105.223	C3	C1	H6	128.262
C3	O5	N4	108.759	N4	C2	H7	118.545
O5	C3	H8	115.795

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)