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	hartrees
Energy at 0K	-246.010147
Energy at 298.15K
HF Energy	-246.010147
Nuclear repulsion energy	163.040328

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'	3304	3160	0.09	109.77	0.12	0.22
2	A'	3280	3138	0.06	46.39	0.70	0.82
3	A'	3260	3118	1.19	85.15	0.39	0.57
4	A'	1633	1562	9.94	1.31	0.16	0.28
5	A'	1497	1432	33.98	33.32	0.27	0.43
6	A'	1423	1361	7.84	1.96	0.33	0.50
7	A'	1266	1211	9.04	11.34	0.23	0.37
8	A'	1178	1127	20.58	1.63	0.56	0.72
9	A'	1143	1093	10.34	11.48	0.19	0.33
10	A'	1053	1007	4.35	3.22	0.57	0.73
11	A'	959	918	37.29	4.93	0.22	0.36
12	A'	938	898	5.23	4.67	0.64	0.78
13	A'	934	893	2.37	0.74	0.70	0.82
14	A"	929	889	4.47	1.34	0.75	0.86
15	A"	901	862	0.77	0.19	0.75	0.86
16	A"	800	765	63.51	0.40	0.75	0.86
17	A"	660	631	1.87	0.31	0.75	0.86
18	A"	619	592	16.07	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.365
C2	0.610	-0.959
C3	0.000	1.119
N4	-0.693	-0.978
O5	-1.082	0.340
H6	2.149	0.692
H7	1.145	-1.897
H8	-0.183	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4205	1.3528	2.2594	2.2059	1.0763	2.2626	2.2370
C2	1.4205		2.1659	1.3033	2.1336	2.2570	1.0800	3.2392
C3	1.3528	2.1659		2.2089	1.3337	2.1910	3.2264	1.0780
N4	2.2594	1.3033	2.2089		1.3745	3.2964	2.0553	3.2007
O5	2.2059	2.1336	1.3337	1.3745		3.2504	3.1572	2.0496
H6	1.0763	2.2570	2.1910	3.2964	3.2504		2.7768	2.7668
H7	2.2626	1.0800	3.2264	2.0553	3.1572	2.7768		4.2895
H8	2.2370	3.2392	1.0780	3.2007	2.0496	2.7668	4.2895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.022	C1	C2	H7	129.108
C1	C3	O5	110.395	C1	C3	H8	133.614
C2	C1	C3	102.678	C2	C1	H6	128.845
C2	N4	O5	105.614	C3	C1	H6	128.477
C3	O5	N4	109.291	N4	C2	H7	118.870
O5	C3	H8	115.991

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/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	-0.344
2	C	0.080
3	C	0.167
4	N	-0.134
5	O	-0.187
6	H	0.131
7	H	0.139
8	H	0.148

	x	y	z	Total
	2.591	1.541	0.000	3.014
CHELPG
AIM
ESP

	x	y	z
x	6.145	-0.252	0.000
y	-0.252	6.721	0.000
z	0.000	0.000	2.994

<r²>	76.096
(<r²>)^1/2	8.723

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)