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	hartrees
Energy at 0K	-245.638937
Energy at 298.15K
HF Energy	-244.672631
Nuclear repulsion energy	161.722972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3298	3215
2	A'	3271	3189
3	A'	3258	3176
4	A'	1595	1555
5	A'	1467	1430
6	A'	1401	1365
7	A'	1245	1213
8	A'	1160	1131
9	A'	1121	1093
10	A'	1043	1017
11	A'	927	904
12	A'	908	885
13	A'	885	863
14	A"	905	883
15	A"	874	852
16	A"	781	762
17	A"	638	622
18	A"	601	585

Atom	x (Å)	y (Å)
C1	1.130	0.369
C2	0.620	-0.962
C3	0.000	1.126
N4	-0.694	-0.994
O5	-1.097	0.346
H6	2.154	0.699
H7	1.159	-1.896
H8	-0.179	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4258	1.3599	2.2770	2.2270	1.0753	2.2651	2.2411
C2	1.4258		2.1776	1.3138	2.1576	2.2610	1.0784	3.2497
C3	1.3599	2.1776		2.2302	1.3460	2.1955	3.2360	1.0774
N4	2.2770	1.3138	2.2302		1.3987	3.3127	2.0607	3.2232
O5	2.2270	2.1576	1.3460	1.3987		3.2696	3.1799	2.0583
H6	1.0753	2.2610	2.1955	3.3127	3.2696		2.7788	2.7677
H7	2.2651	1.0784	3.2360	2.0607	3.1799	2.7788		4.2974
H8	2.2411	3.2497	1.0774	3.2232	2.0583	2.7677	4.2974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.375	C1	C2	H7	129.000
C1	C3	O5	110.779	C1	C3	H8	133.378
C2	C1	C3	102.814	C2	C1	H6	128.836
C2	N4	O5	105.350	C3	C1	H6	128.350
C3	O5	N4	108.682	N4	C2	H7	118.625
O5	C3	H8	115.842

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)