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	hartrees
Energy at 0K	-245.422939
Energy at 298.15K
HF Energy	-244.637062
Nuclear repulsion energy	161.884872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3158	0.15
2	A'	3275	3135	0.12
3	A'	3256	3118	2.11
4	A'	1631	1561	9.39
5	A'	1499	1436	35.02
6	A'	1418	1357	10.18
7	A'	1265	1212	7.79
8	A'	1175	1125	24.38
9	A'	1130	1081	9.69
10	A'	1054	1009	4.23
11	A'	945	905	24.15
12	A'	924	885	0.25
13	A'	921	882	16.10
14	A"	884	847	9.98
15	A"	868	831	0.22
16	A"	781	748	59.99
17	A"	639	611	2.16
18	A"	599	574	17.56

Atom	x (Å)	y (Å)
C1	1.131	0.373
C2	0.615	-0.964
C3	0.000	1.125
N4	-0.694	-0.988
O5	-1.093	0.341
H6	2.161	0.701
H7	1.154	-1.905
H8	-0.189	2.191

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4329	1.3590	2.2770	2.2250	1.0803	2.2776	2.2470
C2	1.4329		2.1783	1.3098	2.1504	2.2716	1.0838	3.2558
C3	1.3590	2.1783		2.2247	1.3454	2.2020	3.2424	1.0819
N4	2.2770	1.3098	2.2247		1.3883	3.3171	2.0627	3.2188
O5	2.2250	2.1504	1.3454	1.3883		3.2738	3.1772	2.0585
H6	1.0803	2.2716	2.2020	3.3171	3.2738		2.7936	2.7823
H7	2.2776	1.0838	3.2424	2.0627	3.1772	2.7936		4.3101
H8	2.2470	3.2558	1.0819	3.2188	2.0585	2.7823	4.3101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.163	C1	C2	H7	129.116
C1	C3	O5	110.718	C1	C3	H8	133.705
C2	C1	C3	102.531	C2	C1	H6	128.798
C2	N4	O5	105.657	C3	C1	H6	128.671
C3	O5	N4	108.931	N4	C2	H7	118.721
O5	C3	H8	115.577

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)