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	hartrees
Energy at 0K	-245.853247
Energy at 298.15K
HF Energy	-245.853247
Nuclear repulsion energy	159.630138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3211	0.35
2	A'	3328	3187	0.58
3	A'	3309	3170	0.84
4	A'	1597	1530	8.23
5	A'	1464	1403	28.00
6	A'	1394	1335	4.70
7	A'	1252	1199	7.79
8	A'	1159	1110	19.07
9	A'	1104	1057	2.64
10	A'	1056	1011	16.34
11	A'	937	898	3.84
12	A'	917	878	1.31
13	A'	775	742	20.16
14	A"	944	904	4.44
15	A"	907	868	2.53
16	A"	808	774	77.64
17	A"	638	611	6.63
18	A"	598	573	10.46

Atom	x (Å)	y (Å)
C1	1.124	0.379
C2	0.636	-0.962
C3	0.000	1.149
N4	-0.687	-1.035
O5	-1.116	0.351
H6	2.151	0.702
H7	1.204	-1.879
H8	-0.180	2.211

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4274	1.3628	2.2977	2.2403	1.0767	2.2597	2.2485
C2	1.4274		2.2052	1.3251	2.1896	2.2506	1.0789	3.2762
C3	1.3628	2.2052		2.2894	1.3718	2.1975	3.2592	1.0766
N4	2.2977	1.3251	2.2894		1.4507	3.3275	2.0714	3.2848
O5	2.2403	2.1896	1.3718	1.4507		3.2860	3.2185	2.0818
H6	1.0767	2.2506	2.1975	3.3275	3.2860		2.7493	2.7769
H7	2.2597	1.0789	3.2592	2.0714	3.2185	2.7493		4.3179
H8	2.2485	3.2762	1.0766	3.2848	2.0818	2.7769	4.3179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.134	C1	C2	H7	128.209
C1	C3	O5	110.017	C1	C3	H8	134.023
C2	C1	C3	104.412	C2	C1	H6	127.444
C2	N4	O5	104.058	C3	C1	H6	128.145
C3	O5	N4	108.379	N4	C2	H7	118.657
O5	C3	H8	115.960

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-31G

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	-0.224
2	C	-0.019
3	C	0.127
4	N	-0.130
5	O	-0.398
6	H	0.199
7	H	0.219
8	H	0.226

	x	y	z	Total
	3.208	1.591	0.000	3.581
CHELPG
AIM
ESP

	x	y	z
x	5.963	-0.246	0.000
y	-0.246	6.633	0.000
z	0.000	0.000	2.174

<r²>	78.556
(<r²>)^1/2	8.863

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)