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	hartrees
Energy at 0K	-245.368149
Energy at 298.15K
HF Energy	-244.597464
Nuclear repulsion energy	161.550776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3141	0.03
2	A'	3342	3121	0.11
3	A'	3324	3104	1.32
4	A'	1649	1540	11.37
5	A'	1519	1418	35.71
6	A'	1435	1340	7.65
7	A'	1282	1197	6.94
8	A'	1186	1107	20.89
9	A'	1138	1062	9.79
10	A'	1068	997	4.93
11	A'	944	881	20.26
12	A'	922	861	0.52
13	A'	915	855	21.56
14	A"	887	828	9.53
15	A"	845	789	9.34
16	A"	769	718	56.76
17	A"	628	586	1.23
18	A"	579	541	16.74

Atom	x (Å)	y (Å)
C1	1.128	0.374
C2	0.621	-0.963
C3	0.000	1.130
N4	-0.691	-0.997
O5	-1.098	0.342
H6	2.152	0.703
H7	1.165	-1.893
H8	-0.186	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4298	1.3584	2.2785	2.2271	1.0753	2.2675	2.2421
C2	1.4298		2.1829	1.3128	2.1582	2.2624	1.0782	3.2546
C3	1.3584	2.1829		2.2367	1.3521	2.1943	3.2402	1.0764
N4	2.2785	1.3128	2.2367		1.3993	3.3129	2.0617	3.2272
O5	2.2271	2.1582	1.3521	1.3993		3.2707	3.1812	2.0615
H6	1.0753	2.2624	2.1943	3.3129	3.2707		2.7772	2.7714
H7	2.2675	1.0782	3.2402	2.0617	3.1812	2.7772		4.3014
H8	2.2421	3.2546	1.0764	3.2272	2.0615	2.7714	4.3014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.294	C1	C2	H7	128.879
C1	C3	O5	110.508	C1	C3	H8	133.778
C2	C1	C3	103.032	C2	C1	H6	128.593
C2	N4	O5	105.409	C3	C1	H6	128.376
C3	O5	N4	108.757	N4	C2	H7	118.826
O5	C3	H8	115.713

All results from a given calculation for C₃H₃NO (Isoxazole)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)