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	hartrees
Energy at 0K	-245.693639
Energy at 298.15K
HF Energy	-244.677037
Nuclear repulsion energy	162.755843

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'	3323	3323	0.62	125.95	0.09	0.16
2	A'	3295	3295	1.13	38.15	0.63	0.77
3	A'	3281	3281	0.14	92.73	0.37	0.54
4	A'	1582	1582	8.09	9.94	0.03	0.05
5	A'	1461	1461	25.32	19.93	0.33	0.50
6	A'	1401	1401	2.19	10.01	0.04	0.07
7	A'	1235	1235	4.76	19.24	0.03	0.07
8	A'	1175	1175	16.46	2.57	0.41	0.58
9	A'	1140	1140	5.88	13.27	0.05	0.09
10	A'	1055	1055	6.79	2.87	0.71	0.83
11	A'	952	952	26.03	6.21	0.15	0.26
12	A'	921	921	2.65	4.12	0.36	0.53
13	A'	912	912	5.92	0.39	0.06	0.11
14	A"	924	924	2.73	0.25	0.75	0.86
15	A"	874	874	7.12	0.43	0.75	0.86
16	A"	809	809	64.92	0.12	0.75	0.86
17	A"	660	660	0.82	0.20	0.75	0.86
18	A"	625	625	9.21	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.360
C2	0.623	-0.954
C3	0.000	1.123
N4	-0.695	-0.980
O5	-1.089	0.339
H6	2.141	0.690
H7	1.153	-1.888
H8	-0.187	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4055	1.3569	2.2574	2.2104	1.0713	2.2479	2.2421
C2	1.4055		2.1686	1.3180	2.1449	2.2381	1.0740	3.2374
C3	1.3569	2.1686		2.2151	1.3416	2.1841	3.2244	1.0736
N4	2.2574	1.3180	2.2151		1.3765	3.2913	2.0593	3.2010
O5	2.2104	2.1449	1.3416	1.3765		3.2484	3.1599	2.0503
H6	1.0713	2.2381	2.1841	3.2913	3.2484		2.7610	2.7636
H7	2.2479	1.0740	3.2244	2.0593	3.1599	2.7610		4.2834
H8	2.2421	3.2374	1.0736	3.2010	2.0503	2.7636	4.2834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.926	C1	C2	H7	129.593
C1	C3	O5	109.995	C1	C3	H8	134.257
C2	C1	C3	103.437	C2	C1	H6	128.781
C2	N4	O5	105.483	C3	C1	H6	127.783
C3	O5	N4	109.160	N4	C2	H7	118.481
O5	C3	H8	115.749

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/daug-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: MP2=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)