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	hartrees
Energy at 0K	-44.197568
Energy at 298.15K
HF Energy	-43.503542
Nuclear repulsion energy	82.653208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3319	3151	0.02	104.88	0.17	0.30
2	A'	3296	3130	0.16	29.57	0.74	0.85
3	A'	3282	3116	1.28	72.87	0.44	0.61
4	A'	1578	1498	9.20	9.75	0.13	0.23
5	A'	1471	1397	25.06	15.93	0.36	0.53
6	A'	1384	1314	2.72	6.13	0.13	0.23
7	A'	1219	1157	7.19	8.74	0.17	0.30
8	A'	1173	1113	18.51	4.57	0.37	0.54
9	A'	1130	1073	4.60	10.30	0.07	0.13
10	A'	1052	999	7.89	3.43	0.67	0.80
11	A'	949	901	33.58	8.12	0.17	0.29
12	A'	896	851	2.56	7.49	0.74	0.85
13	A'	886	841	2.00	2.12	0.75	0.86
14	A"	866	823	1.27	2.27	0.75	0.86
15	A"	840	798	29.52	3.74	0.75	0.86
16	A"	773	734	79.79	1.81	0.75	0.86
17	A"	636	604	0.35	0.79	0.75	0.86
18	A"	602	572	11.57	2.12	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.152	0.365
C2	0.631	-0.975
C3	0.000	1.146
N4	-0.713	-0.998
O5	-1.107	0.348
H6	2.189	0.698
H7	1.160	-1.930
H8	-0.200	2.217

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4384	1.3916	2.3105	2.2594	1.0885	2.2952	2.2932
C2	1.4384		2.2131	1.3447	2.1852	2.2861	1.0912	3.2991
C3	1.3916	2.2131		2.2594	1.3643	2.2339	3.2872	1.0899
N4	2.3105	1.3447	2.2594		1.4031	3.3612	2.0923	3.2559
O5	2.2594	2.1852	1.3643	1.4031		3.3142	3.2144	2.0770
H6	1.0885	2.2861	2.2339	3.3612	3.3142		2.8221	2.8310
H7	2.2952	1.0912	3.2872	2.0923	3.2144	2.8221		4.3645
H8	2.2932	3.2991	1.0899	3.2559	2.0770	2.8310	4.3645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.198	C1	C2	H7	129.774
C1	C3	O5	110.130	C1	C3	H8	134.711
C2	C1	C3	102.881	C2	C1	H6	129.039
C2	N4	O5	105.340	C3	C1	H6	128.079
C3	O5	N4	109.451	N4	C2	H7	118.028
O5	C3	H8	115.159

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)