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	hartrees
Energy at 0K	-245.811800
Energy at 298.15K
HF Energy	-245.811800
Nuclear repulsion energy	163.040462

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'	3309	3172	0.17	111.51	0.12	0.22
2	A'	3286	3149	0.08	47.99	0.70	0.83
3	A'	3265	3129	2.08	86.29	0.41	0.58
4	A'	1630	1563	9.66	1.30	0.13	0.23
5	A'	1498	1436	33.57	31.14	0.28	0.44
6	A'	1424	1365	6.51	2.09	0.23	0.38
7	A'	1266	1213	8.48	11.70	0.20	0.34
8	A'	1176	1127	20.23	1.75	0.64	0.78
9	A'	1145	1098	9.69	11.07	0.18	0.30
10	A'	1057	1013	5.60	3.32	0.62	0.77
11	A'	953	913	34.65	4.85	0.21	0.34
12	A'	937	898	5.32	4.17	0.61	0.76
13	A'	931	892	3.00	0.88	0.74	0.85
14	A"	908	870	6.45	1.40	0.75	0.86
15	A"	876	840	0.28	0.11	0.75	0.86
16	A"	788	756	63.80	0.45	0.75	0.86
17	A"	661	633	1.38	0.34	0.75	0.86
18	A"	618	592	16.59	0.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.364
C2	0.610	-0.957
C3	0.000	1.119
N4	-0.694	-0.978
O5	-1.082	0.340
H6	2.152	0.691
H7	1.144	-1.898
H8	-0.188	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4181	1.3545	2.2600	2.2074	1.0781	2.2621	2.2422
C2	1.4181		2.1639	1.3042	2.1325	2.2573	1.0817	3.2391
C3	1.3545	2.1639		2.2081	1.3335	2.1942	3.2264	1.0796
N4	2.2600	1.3042	2.2081		1.3735	3.2991	2.0556	3.1996
O5	2.2074	2.1325	1.3335	1.3735		3.2536	3.1569	2.0477
H6	1.0781	2.2573	2.1942	3.2991	3.2536		2.7784	2.7745
H7	2.2621	1.0817	3.2264	2.0556	3.1569	2.7784		4.2918
H8	2.2422	3.2391	1.0796	3.1996	2.0477	2.7745	4.2918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.167	C1	C2	H7	129.136
C1	C3	O5	110.405	C1	C3	H8	133.884
C2	C1	C3	102.579	C2	C1	H6	128.941
C2	N4	O5	105.546	C3	C1	H6	128.480
C3	O5	N4	109.304	N4	C2	H7	118.697
O5	C3	H8	115.712

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/6-311G*

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	-0.450
2	C	-0.004
3	C	0.073
4	N	-0.143
5	O	-0.185
6	H	0.223
7	H	0.238
8	H	0.248

	x	y	z	Total
	2.549	1.535	0.000	2.976
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.220	0.000
y	-0.220	6.729	0.000
z	0.000	0.000	2.950

<r²>	76.113
(<r²>)^1/2	8.724

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)