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	hartrees
Energy at 0K	-245.762770
Energy at 298.15K
HF Energy	-245.762770
Nuclear repulsion energy	160.769935

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'	3234	3190	0.06	115.55	0.11	0.19
2	A'	3208	3164	0.01	63.79	0.61	0.76
3	A'	3186	3143	1.39	93.24	0.38	0.55
4	A'	1560	1539	6.69	2.16	0.08	0.15
5	A'	1438	1418	26.42	23.95	0.38	0.55
6	A'	1365	1346	3.24	2.84	0.12	0.21
7	A'	1208	1192	4.85	12.48	0.23	0.37
8	A'	1121	1106	17.59	4.37	0.72	0.84
9	A'	1104	1089	5.51	9.58	0.14	0.24
10	A'	1024	1010	8.11	5.37	0.72	0.83
11	A'	899	887	6.94	3.03	0.55	0.71
12	A'	890	877	0.81	2.39	0.66	0.80
13	A'	851	839	21.62	5.38	0.15	0.26
14	A"	862	850	5.67	2.53	0.75	0.86
15	A"	817	805	0.22	0.52	0.75	0.86
16	A"	753	743	48.32	1.73	0.75	0.86
17	A"	629	620	1.63	0.52	0.75	0.86
18	A"	592	584	12.08	1.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.135	0.368
C2	0.624	-0.962
C3	0.000	1.134
N4	-0.700	-1.002
O5	-1.102	0.347
H6	2.170	0.698
H7	1.175	-1.903
H8	-0.187	2.206

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4252	1.3690	2.2903	2.2372	1.0865	2.2719	2.2638
C2	1.4252		2.1868	1.3245	2.1661	2.2688	1.0905	3.2702
C3	1.3690	2.1868		2.2478	1.3543	2.2135	3.2564	1.0883
N4	2.2903	1.3245	2.2478		1.4075	3.3361	2.0801	3.2489
O5	2.2372	2.1661	1.3543	1.4075		3.2911	3.2010	2.0722
H6	1.0865	2.2688	2.2135	3.3361	3.2911		2.7853	2.7983
H7	2.2719	1.0905	3.2564	2.0801	3.2010	2.7853		4.3290
H8	2.2638	3.2702	1.0883	3.2489	2.0722	2.7983	4.3290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.750	C1	C2	H7	128.639
C1	C3	O5	110.467	C1	C3	H8	133.898
C2	C1	C3	102.983	C2	C1	H6	128.687
C2	N4	O5	104.862	C3	C1	H6	128.331
C3	O5	N4	108.938	N4	C2	H7	118.611
O5	C3	H8	115.635

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.197
2	C	0.083
3	C	0.167
4	N	-0.164
5	O	-0.287
6	H	0.120
7	H	0.135
8	H	0.143

	x	y	z	Total
	2.412	1.482	0.000	2.831
CHELPG
AIM
ESP

	x	y	z
x	6.150	-0.213	0.000
y	-0.213	6.912	0.000
z	0.000	0.000	2.506

<r²>	77.507
(<r²>)^1/2	8.804

All results from a given calculation for C3H3NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)