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	hartrees
Energy at 0K	-245.371127
Energy at 298.15K
HF Energy	-244.596981
Nuclear repulsion energy	161.350532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3178	0.03
2	A'	3339	3157	0.08
3	A'	3320	3138	1.40
4	A'	1645	1555	12.49
5	A'	1515	1433	37.80
6	A'	1430	1352	7.75
7	A'	1278	1208	7.15
8	A'	1181	1116	20.86
9	A'	1130	1068	10.07
10	A'	1066	1008	5.32
11	A'	937	885	13.49
12	A'	916	866	1.02
13	A'	900	851	25.26
14	A"	887	839	9.19
15	A"	844	798	9.35
16	A"	767	725	56.51
17	A"	624	590	1.62
18	A"	575	544	16.88

Atom	x (Å)	y (Å)
C1	1.129	0.375
C2	0.622	-0.962
C3	0.000	1.131
N4	-0.691	-1.001
O5	-1.101	0.342
H6	2.153	0.704
H7	1.168	-1.892
H8	-0.186	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4303	1.3587	2.2814	2.2297	1.0754	2.2677	2.2427
C2	1.4303		2.1841	1.3135	2.1611	2.2627	1.0785	3.2560
C3	1.3587	2.1841		2.2413	1.3541	2.1948	3.2414	1.0767
N4	2.2814	1.3135	2.2413		1.4045	3.3155	2.0619	3.2322
O5	2.2297	2.1611	1.3541	1.4045		3.2734	3.1847	2.0628
H6	1.0754	2.2627	2.1948	3.3155	3.2734		2.7765	2.7722
H7	2.2677	1.0785	3.2414	2.0619	3.1847	2.7765		4.3028
H8	2.2427	3.2560	1.0767	3.2322	2.0628	2.7722	4.3028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.433	C1	C2	H7	128.808
C1	C3	O5	110.556	C1	C3	H8	133.785
C2	C1	C3	103.063	C2	C1	H6	128.559
C2	N4	O5	105.282	C3	C1	H6	128.378
C3	O5	N4	108.666	N4	C2	H7	118.759
O5	C3	H8	115.659

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)