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	hartrees
Energy at 0K	-245.591431
Energy at 298.15K
HF Energy	-244.671728
Nuclear repulsion energy	162.567735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3161	0.21
2	A'	3289	3137	0.23
3	A'	3271	3120	0.86
4	A'	1632	1557	12.14
5	A'	1500	1430	35.74
6	A'	1422	1356	9.91
7	A'	1272	1213	6.85
8	A'	1180	1126	21.33
9	A'	1133	1080	9.22
10	A'	1054	1005	3.87
11	A'	948	904	27.57
12	A'	926	884	8.50
13	A'	924	881	4.88
14	A"	930	887	6.55
15	A"	900	859	0.06
16	A"	790	753	58.45
17	A"	649	619	2.18
18	A"	608	580	13.53

Atom	x (Å)	y (Å)
C1	1.125	0.370
C2	0.613	-0.961
C3	0.000	1.121
N4	-0.691	-0.985
O5	-1.089	0.341
H6	2.148	0.699
H7	1.151	-1.896
H8	-0.182	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4261	1.3528	2.2655	2.2145	1.0746	2.2657	2.2346
C2	1.4261		2.1702	1.3039	2.1432	2.2609	1.0783	3.2421
C3	1.3528	2.1702		2.2159	1.3393	2.1895	3.2286	1.0767
N4	2.2655	1.3039	2.2159		1.3846	3.3006	2.0544	3.2073
O5	2.2145	2.1432	1.3393	1.3846		3.2571	3.1656	2.0519
H6	1.0746	2.2609	2.1895	3.3006	3.2571		2.7795	2.7627
H7	2.2657	1.0783	3.2286	2.0544	3.1656	2.7795		4.2901
H8	2.2346	3.2421	1.0767	3.2073	2.0519	2.7627	4.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.092	C1	C2	H7	129.036
C1	C3	O5	110.690	C1	C3	H8	133.469
C2	C1	C3	102.666	C2	C1	H6	128.863
C2	N4	O5	105.681	C3	C1	H6	128.471
C3	O5	N4	108.871	N4	C2	H7	118.872
O5	C3	H8	115.842

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)