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	hartrees
Energy at 0K	-245.336792
Energy at 298.15K
HF Energy	-244.588867
Nuclear repulsion energy	161.570214

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'	3379	3164	0.22	107.54	0.10	0.18
2	A'	3356	3143	0.15	42.99	0.70	0.83
3	A'	3339	3127	0.99	84.88	0.40	0.57
4	A'	1609	1507	6.11	6.80	0.12	0.21
5	A'	1489	1394	26.39	17.61	0.45	0.62
6	A'	1423	1332	2.78	4.25	0.13	0.23
7	A'	1250	1171	3.91	8.55	0.16	0.28
8	A'	1192	1116	15.79	5.09	0.56	0.72
9	A'	1154	1080	3.80	7.99	0.13	0.23
10	A'	1077	1009	5.62	4.69	0.70	0.82
11	A'	958	898	23.46	7.85	0.14	0.25
12	A'	920	862	1.77	4.86	0.65	0.79
13	A'	916	858	7.66	0.50	0.48	0.65
14	A"	863	808	9.83	2.28	0.75	0.86
15	A"	825	773	0.59	0.14	0.75	0.86
16	A"	777	728	53.33	1.45	0.75	0.86
17	A"	644	603	0.04	0.57	0.75	0.86
18	A"	603	564	11.59	0.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.366
C2	0.629	-0.957
C3	0.000	1.132
N4	-0.699	-0.993
O5	-1.098	0.339
H6	2.151	0.696
H7	1.169	-1.889
H8	-0.190	2.191

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4138	1.3639	2.2775	2.2263	1.0747	2.2554	2.2517
C2	1.4138		2.1812	1.3286	2.1588	2.2474	1.0776	3.2525
C3	1.3639	2.1812		2.2370	1.3538	2.1947	3.2393	1.0760
N4	2.2775	1.3286	2.2370		1.3906	3.3135	2.0720	3.2243
O5	2.2263	2.1588	1.3538	1.3906		3.2683	3.1786	2.0619
H6	1.0747	2.2474	2.1947	3.3135	3.2683		2.7660	2.7777
H7	2.2554	1.0776	3.2393	2.0720	3.1786	2.7660		4.3006
H8	2.2517	3.2525	1.0760	3.2243	2.0619	2.7777	4.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.260	C1	C2	H7	129.223
C1	C3	O5	110.001	C1	C3	H8	134.359
C2	C1	C3	103.473	C2	C1	H6	128.617
C2	N4	O5	105.083	C3	C1	H6	127.911
C3	O5	N4	109.183	N4	C2	H7	118.517
O5	C3	H8	115.641

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)