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	hartrees
Energy at 0K	-245.593485
Energy at 298.15K
HF Energy	-244.674454
Nuclear repulsion energy	162.404069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3173	0.15
2	A'	3294	3147	0.10
3	A'	3277	3131	1.25
4	A'	1636	1563	10.82
5	A'	1504	1437	33.97
6	A'	1422	1359	10.45
7	A'	1271	1214	6.90
8	A'	1179	1127	22.48
9	A'	1133	1083	8.71
10	A'	1053	1006	4.22
11	A'	943	901	19.62
12	A'	923	882	0.36
13	A'	918	878	19.14
14	A"	934	893	6.03
15	A"	906	866	0.01
16	A"	797	762	57.11
17	A"	650	621	2.89
18	A"	608	580	14.12

Atom	x (Å)	y (Å)
C1	1.126	0.372
C2	0.615	-0.960
C3	0.000	1.121
N4	-0.690	-0.988
O5	-1.092	0.342
H6	2.147	0.701
H7	1.154	-1.892
H8	-0.180	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4264	1.3526	2.2683	2.2180	1.0733	2.2635	2.2319
C2	1.4264		2.1701	1.3045	2.1463	2.2601	1.0768	3.2404
C3	1.3526	2.1701		2.2193	1.3417	2.1882	3.2266	1.0753
N4	2.2683	1.3045	2.2193		1.3893	3.3018	2.0536	3.2102
O5	2.2180	2.1463	1.3417	1.3893		3.2593	3.1677	2.0532
H6	1.0733	2.2601	2.1882	3.3018	3.2593		2.7761	2.7587
H7	2.2635	1.0768	3.2266	2.0536	3.1677	2.7761		4.2862
H8	2.2319	3.2404	1.0753	3.2102	2.0532	2.7587	4.2862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.242	C1	C2	H7	128.902
C1	C3	O5	110.816	C1	C3	H8	133.314
C2	C1	C3	102.654	C2	C1	H6	128.866
C2	N4	O5	105.595	C3	C1	H6	128.480
C3	O5	N4	108.693	N4	C2	H7	118.856
O5	C3	H8	115.870

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)