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	hartrees
Energy at 0K	-245.357399
Energy at 298.15K
HF Energy	-244.590262
Nuclear repulsion energy	161.557062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3169	0.12
2	A'	3342	3146	0.10
3	A'	3321	3127	2.63
4	A'	1659	1562	9.26
5	A'	1524	1435	34.40
6	A'	1439	1355	8.49
7	A'	1283	1208	6.34
8	A'	1189	1119	18.20
9	A'	1138	1072	8.31
10	A'	1072	1009	4.19
11	A'	939	884	14.79
12	A'	922	868	0.98
13	A'	911	858	22.47
14	A"	901	848	6.21
15	A"	867	816	2.75
16	A"	786	740	44.03
17	A"	635	598	1.81
18	A"	594	559	16.33

Atom	x (Å)	y (Å)
C1	1.128	0.375
C2	0.621	-0.960
C3	0.000	1.129
N4	-0.691	-1.000
O5	-1.099	0.341
H6	2.152	0.703
H7	1.169	-1.889
H8	-0.185	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4285	1.3567	2.2800	2.2276	1.0747	2.2644	2.2397
C2	1.4285		2.1797	1.3126	2.1573	2.2603	1.0783	3.2512
C3	1.3567	2.1797		2.2378	1.3524	2.1933	3.2364	1.0764
N4	2.2800	1.3126	2.2378		1.4016	3.3133	2.0618	3.2286
O5	2.2276	2.1573	1.3524	1.4016		3.2709	3.1811	2.0616
H6	1.0747	2.2603	2.1933	3.3133	3.2709		2.7717	2.7696
H7	2.2644	1.0783	3.2364	2.0618	3.1811	2.7717		4.2972
H8	2.2397	3.2512	1.0764	3.2286	2.0616	2.7696	4.2972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.498	C1	C2	H7	128.658
C1	C3	O5	110.622	C1	C3	H8	133.674
C2	C1	C3	102.966	C2	C1	H6	128.544
C2	N4	O5	105.229	C3	C1	H6	128.490
C3	O5	N4	108.684	N4	C2	H7	118.843
O5	C3	H8	115.703

All results from a given calculation for C₃H₃NO (Isoxazole)

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

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/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)