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	hartrees
Energy at 0K	-244.606920
Energy at 298.15K
HF Energy	-244.606920
Nuclear repulsion energy	156.693438

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	3213	0.09	105.69	0.10	0.19
2	A'	3204	3183	0.21	70.25	0.60	0.75
3	A'	3179	3158	1.47	82.32	0.39	0.56
4	A'	1496	1486	7.49	5.47	0.13	0.23
5	A'	1350	1341	24.91	11.15	0.63	0.77
6	A'	1321	1312	0.65	13.61	0.33	0.50
7	A'	1169	1162	4.55	9.71	0.24	0.39
8	A'	1113	1106	13.93	9.03	0.67	0.80
9	A'	1043	1036	1.88	8.12	0.16	0.27
10	A'	977	971	13.08	3.10	0.41	0.58
11	A'	909	903	2.88	5.16	0.63	0.77
12	A'	860	854	1.37	1.35	0.46	0.63
13	A'	719	714	10.12	7.09	0.15	0.27
14	A"	888	883	2.93	1.99	0.75	0.86
15	A"	848	842	4.21	1.59	0.75	0.86
16	A"	763	758	66.69	1.73	0.75	0.86
17	A"	611	607	11.42	0.15	0.75	0.86
18	A"	558	555	4.99	1.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.135	0.391
C2	0.654	-0.965
C3	0.000	1.162
N4	-0.683	-1.081
O5	-1.151	0.370
H6	2.165	0.722
H7	1.252	-1.872
H8	-0.159	2.234

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4387	1.3721	2.3388	2.2858	1.0821	2.2658	2.2524
C2	1.4387		2.2253	1.3422	2.2449	2.2649	1.0863	3.3011
C3	1.3721	2.2253		2.3441	1.3969	2.2092	3.2821	1.0841
N4	2.3388	1.3422	2.3441		1.5239	3.3707	2.0910	3.3558
O5	2.2858	2.2449	1.3969	1.5239		3.3344	3.2864	2.1114
H6	1.0821	2.2649	2.2092	3.3707	3.3344		2.7500	2.7730
H7	2.2658	1.0863	3.2821	2.0910	3.2864	2.7500		4.3420
H8	2.2524	3.3011	1.0841	3.3558	2.1114	2.7730	4.3420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	114.458	C1	C2	H7	127.064
C1	C3	O5	111.271	C1	C3	H8	132.649
C2	C1	C3	104.665	C2	C1	H6	127.358
C2	N4	O5	102.937	C3	C1	H6	127.977
C3	O5	N4	106.669	N4	C2	H7	118.477
O5	C3	H8	116.080

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/3-21G*

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	-0.292
2	C	0.062
3	C	0.136
4	N	-0.215
5	O	-0.305
6	H	0.177
7	H	0.217
8	H	0.221

	x	y	z	Total
	2.684	1.402	0.000	3.028
CHELPG
AIM
ESP

	x	y	z
x	5.762	-0.288	0.000
y	-0.288	6.632	0.000
z	0.000	0.000	1.789

<r²>	80.692
(<r²>)^1/2	8.983

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)