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	hartrees
Energy at 0K	-245.373875
Energy at 298.15K
HF Energy	-244.595871
Nuclear repulsion energy	161.485339

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'	3374	3169	0.41	132.38	0.11	0.19
2	A'	3353	3149	0.77	38.19	0.75	0.85
3	A'	3338	3135	0.32	88.23	0.44	0.61
4	A'	1597	1500	8.35	11.05	0.03	0.06
5	A'	1480	1390	27.00	22.66	0.37	0.54
6	A'	1413	1327	2.80	8.18	0.05	0.09
7	A'	1246	1170	4.97	13.41	0.05	0.09
8	A'	1184	1112	18.98	4.48	0.34	0.51
9	A'	1146	1077	4.24	12.00	0.05	0.09
10	A'	1070	1005	7.13	2.86	0.69	0.82
11	A'	948	891	24.45	7.55	0.17	0.28
12	A'	916	860	1.81	5.18	0.46	0.63
13	A'	910	855	9.08	1.19	0.19	0.32
14	A"	851	799	15.79	0.06	0.75	0.86
15	A"	804	755	0.03	0.64	0.75	0.86
16	A"	766	720	74.10	0.04	0.75	0.86
17	A"	633	595	0.05	0.37	0.75	0.86
18	A"	583	548	11.41	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.365
C2	0.630	-0.958
C3	0.000	1.133
N4	-0.699	-0.994
O5	-1.098	0.340
H6	2.151	0.697
H7	1.167	-1.891
H8	-0.192	2.191

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4142	1.3647	2.2771	2.2266	1.0748	2.2570	2.2530
C2	1.4142		2.1839	1.3289	2.1612	2.2479	1.0770	3.2547
C3	1.3647	2.1839		2.2388	1.3546	2.1942	3.2418	1.0755
N4	2.2771	1.3289	2.2388		1.3925	3.3133	2.0705	3.2254
O5	2.2266	2.1612	1.3546	1.3925		3.2683	3.1798	2.0615
H6	1.0748	2.2479	2.1942	3.3133	3.2683		2.7691	2.7780
H7	2.2570	1.0770	3.2418	2.0705	3.1798	2.7691		4.3029
H8	2.2530	3.2547	1.0755	3.2254	2.0615	2.7780	4.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.187	C1	C2	H7	129.422
C1	C3	O5	109.933	C1	C3	H8	134.489
C2	C1	C3	103.591	C2	C1	H6	128.634
C2	N4	O5	105.130	C3	C1	H6	127.775
C3	O5	N4	109.159	N4	C2	H7	118.391
O5	C3	H8	115.578

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)