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	hartrees
Energy at 0K	-245.333544
Energy at 298.15K
HF Energy	-244.584212
Nuclear repulsion energy	161.425091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3162	0.13
2	A'	3299	3141	0.07
3	A'	3277	3121	2.25
4	A'	1652	1573	8.84
5	A'	1519	1447	34.40
6	A'	1430	1362	9.78
7	A'	1278	1217	6.77
8	A'	1186	1130	20.75
9	A'	1135	1081	8.49
10	A'	1068	1017	4.48
11	A'	939	894	14.29
12	A'	922	878	0.59
13	A'	909	865	24.31
14	A"	889	846	7.26
15	A"	853	813	4.62
16	A"	776	739	46.53
17	A"	635	605	1.84
18	A"	593	565	18.14

Atom	x (Å)	y (Å)
C1	1.128	0.375
C2	0.621	-0.961
C3	0.000	1.129
N4	-0.691	-1.000
O5	-1.100	0.341
H6	2.158	0.704
H7	1.172	-1.895
H8	-0.189	2.195

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4290	1.3568	2.2806	2.2282	1.0811	2.2707	2.2464
C2	1.4290		2.1802	1.3126	2.1580	2.2658	1.0844	3.2579
C3	1.3568	2.1802		2.2387	1.3529	2.1994	3.2432	1.0823
N4	2.2806	1.3126	2.2387		1.4025	3.3198	2.0664	3.2341
O5	2.2282	2.1580	1.3529	1.4025		3.2780	3.1876	2.0650
H6	1.0811	2.2658	2.1994	3.3198	3.2780		2.7799	2.7807
H7	2.2707	1.0844	3.2432	2.0664	3.1876	2.7799		4.3103
H8	2.2464	3.2579	1.0823	3.2341	2.0650	2.7807	4.3103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.506	C1	C2	H7	128.704
C1	C3	O5	110.634	C1	C3	H8	133.834
C2	C1	C3	102.971	C2	C1	H6	128.490
C2	N4	O5	105.229	C3	C1	H6	128.539
C3	O5	N4	108.660	N4	C2	H7	118.790
O5	C3	H8	115.532

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)