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	hartrees
Energy at 0K	-245.401709
Energy at 298.15K
HF Energy	-244.602238
Nuclear repulsion energy	160.475310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3301	3146
2	A'	3277	3123
3	A'	3257	3104
4	A'	1597	1522
5	A'	1474	1405
6	A'	1392	1327
7	A'	1231	1173
8	A'	1147	1093
9	A'	1115	1062
10	A'	1033	984
11	A'	918	875
12	A'	901	859
13	A'	866	825
14	A"	880	838
15	A"	850	810
16	A"	769	733
17	A"	627	598
18	A"	593	565

Atom	x (Å)	y (Å)
C1	1.142	0.371
C2	0.621	-0.971
C3	0.000	1.134
N4	-0.704	-0.997
O5	-1.102	0.348
H6	2.181	0.703
H7	1.164	-1.920
H8	-0.184	2.209

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4389	1.3737	2.2976	2.2447	1.0901	2.2905	2.2675
C2	1.4389		2.1939	1.3251	2.1703	2.2872	1.0935	3.2805
C3	1.3737	2.1939		2.2441	1.3533	2.2228	3.2677	1.0916
N4	2.2976	1.3251	2.2441		1.4035	3.3480	2.0832	3.2486
O5	2.2447	2.1703	1.3533	1.4035		3.3020	3.2064	2.0751
H6	1.0901	2.2872	2.2228	3.3480	3.3020		2.8125	2.8043
H7	2.2905	1.0935	3.2677	2.0832	3.2064	2.8125		4.3439
H8	2.2675	3.2805	1.0916	3.2486	2.0751	2.8043	4.3439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.392	C1	C2	H7	128.994
C1	C3	O5	110.798	C1	C3	H8	133.464
C2	C1	C3	102.505	C2	C1	H6	128.966
C2	N4	O5	105.341	C3	C1	H6	128.529
C3	O5	N4	108.964	N4	C2	H7	118.614
O5	C3	H8	115.738

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)