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	hartrees
Energy at 0K	-245.852891
Energy at 298.15K
HF Energy	-245.566392
Nuclear repulsion energy	162.150319

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	3173	0.10	103.07	0.11	0.20
2	A'	3295	3147	0.06	50.68	0.61	0.75
3	A'	3279	3132	0.84	86.20	0.39	0.56
4	A'	1596	1524	7.29	1.99	0.08	0.14
5	A'	1462	1396	29.18	25.64	0.32	0.48
6	A'	1405	1342	6.75	1.78	0.14	0.25
7	A'	1250	1194	5.35	11.55	0.19	0.32
8	A'	1170	1117	18.93	3.56	0.62	0.76
9	A'	1132	1081	6.35	9.95	0.12	0.21
10	A'	1054	1007	5.62	4.02	0.65	0.79
11	A'	934	892	11.40	3.78	0.47	0.64
12	A'	920	878	0.69	1.58	0.55	0.71
13	A'	898	858	20.87	5.45	0.15	0.27
14	A"	915	874	4.42	1.61	0.75	0.86
15	A"	871	832	0.15	0.15	0.75	0.86
16	A"	797	761	45.36	0.92	0.75	0.86
17	A"	652	622	2.58	0.37	0.75	0.86
18	A"	613	585	11.70	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.366
C2	0.618	-0.959
C3	0.000	1.124
N4	-0.695	-0.990
O5	-1.091	0.344
H6	2.151	0.695
H7	1.159	-1.892
H8	-0.186	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4198	1.3583	2.2717	2.2190	1.0751	2.2589	2.2431
C2	1.4198		2.1726	1.3136	2.1496	2.2552	1.0789	3.2450
C3	1.3583	2.1726		2.2249	1.3414	2.1934	3.2313	1.0772
N4	2.2717	1.3136	2.2249		1.3915	3.3075	2.0624	3.2153
O5	2.2190	2.1496	1.3414	1.3915		3.2615	3.1729	2.0517
H6	1.0751	2.2552	2.1934	3.3075	3.2615		2.7710	2.7712
H7	2.2589	1.0789	3.2313	2.0624	3.1729	2.7710		4.2933
H8	2.2431	3.2450	1.0772	3.2153	2.0517	2.7712	4.2933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.364	C1	C2	H7	128.872
C1	C3	O5	110.560	C1	C3	H8	133.817
C2	C1	C3	102.873	C2	C1	H6	128.833
C2	N4	O5	105.210	C3	C1	H6	128.294
C3	O5	N4	108.991	N4	C2	H7	118.764
O5	C3	H8	115.623

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	-0.254
2	C	0.002
3	C	0.074
4	N	-0.096
5	O	-0.184
6	H	0.144
7	H	0.149
8	H	0.165

	x	y	z	Total
	2.458	1.493	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	6.101	-0.222	0.000
y	-0.222	6.790	0.000
z	0.000	0.000	2.915

<r²>	76.523
(<r²>)^1/2	8.748

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)