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	hartrees
Energy at 0K	-244.394304
Energy at 298.15K
HF Energy	-244.394304
Nuclear repulsion energy	157.335767

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'	3250	3221	0.46	102.43	0.10	0.19
2	A'	3219	3190	0.39	65.83	0.59	0.74
3	A'	3197	3167	0.99	78.38	0.39	0.56
4	A'	1506	1492	7.97	5.52	0.13	0.23
5	A'	1364	1352	24.80	15.11	0.56	0.72
6	A'	1324	1312	2.08	8.27	0.24	0.39
7	A'	1174	1164	4.74	9.45	0.26	0.42
8	A'	1112	1102	16.32	8.44	0.64	0.78
9	A'	1059	1049	1.22	8.99	0.16	0.28
10	A'	994	985	13.48	2.91	0.50	0.66
11	A'	909	901	2.11	4.98	0.66	0.80
12	A'	870	862	1.03	1.37	0.45	0.62
13	A'	756	749	10.56	6.83	0.15	0.26
14	A"	893	885	3.36	1.74	0.75	0.86
15	A"	852	844	5.22	1.42	0.75	0.86
16	A"	767	760	78.06	1.49	0.75	0.86
17	A"	615	609	10.91	0.16	0.75	0.86
18	A"	569	564	6.33	1.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.135	0.387
C2	0.650	-0.963
C3	0.000	1.157
N4	-0.687	-1.068
O5	-1.143	0.365
H6	2.166	0.718
H7	1.242	-1.875
H8	-0.164	2.230

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4342	1.3713	2.3313	2.2782	1.0834	2.2649	2.2545
C2	1.4342		2.2173	1.3410	2.2314	2.2639	1.0875	3.2950
C3	1.3713	2.2173		2.3286	1.3911	2.2102	3.2768	1.0854
N4	2.3313	1.3410	2.3286		1.5037	3.3662	2.0906	3.3392
O5	2.2782	2.2314	1.3911	1.5037		3.3285	3.2720	2.1069
H6	1.0834	2.2639	2.2102	3.3662	3.3285		2.7537	2.7774
H7	2.2649	1.0875	3.2768	2.0906	3.2720	2.7537		4.3393
H8	2.2545	3.2950	1.0854	3.3392	2.1069	2.7774	4.3393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	114.245	C1	C2	H7	127.303
C1	C3	O5	111.118	C1	C3	H8	132.839
C2	C1	C3	104.412	C2	C1	H6	127.556
C2	N4	O5	103.179	C3	C1	H6	128.031
C3	O5	N4	107.046	N4	C2	H7	118.452
O5	C3	H8	116.043

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBEultrafine/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	-0.333
2	C	0.034
3	C	0.111
4	N	-0.217
5	O	-0.307
6	H	0.211
7	H	0.248
8	H	0.252

	x	y	z	Total
	2.693	1.445	0.000	3.056
CHELPG
AIM
ESP

	x	y	z
x	5.730	-0.269	0.000
y	-0.269	6.575	0.000
z	0.000	0.000	1.808

<r²>	80.180
(<r²>)^1/2	8.954

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)