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	hartrees
Energy at 0K	-245.968635
Energy at 298.15K
HF Energy	-245.968635
Nuclear repulsion energy	163.079901

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'	3317	3317	0.10	104.02	0.11	0.19
2	A'	3290	3290	0.03	45.94	0.64	0.78
3	A'	3274	3274	1.42	87.28	0.40	0.57
4	A'	1636	1636	8.97	1.03	0.15	0.25
5	A'	1496	1496	31.18	29.29	0.27	0.42
6	A'	1426	1426	9.76	1.50	0.43	0.60
7	A'	1272	1272	8.06	11.58	0.22	0.36
8	A'	1191	1191	15.21	2.46	0.57	0.73
9	A'	1148	1148	9.14	10.77	0.17	0.29
10	A'	1057	1057	3.30	4.04	0.57	0.73
11	A'	971	971	34.11	4.93	0.11	0.19
12	A'	939	939	5.02	2.73	0.74	0.85
13	A'	933	933	2.95	1.62	0.74	0.85
14	A"	934	934	4.30	1.55	0.75	0.86
15	A"	901	901	0.08	0.27	0.75	0.86
16	A"	803	803	48.09	0.84	0.75	0.86
17	A"	664	664	2.16	0.42	0.75	0.86
18	A"	620	620	13.61	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.364
C2	0.610	-0.959
C3	0.000	1.117
N4	-0.695	-0.976
O5	-1.082	0.340
H6	2.150	0.692
H7	1.147	-1.896
H8	-0.184	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4198	1.3534	2.2604	2.2070	1.0762	2.2610	2.2380
C2	1.4198		2.1639	1.3057	2.1336	2.2574	1.0801	3.2377
C3	1.3534	2.1639		2.2058	1.3321	2.1915	3.2244	1.0785
N4	2.2604	1.3057	2.2058		1.3722	3.2981	2.0588	3.1972
O5	2.2070	2.1336	1.3321	1.3722		3.2511	3.1575	2.0471
H6	1.0762	2.2574	2.1915	3.2981	3.2511		2.7762	2.7678
H7	2.2610	1.0801	3.2244	2.0588	3.1575	2.7762		4.2880
H8	2.2380	3.2377	1.0785	3.1972	2.0471	2.7678	4.2880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.002	C1	C2	H7	128.995
C1	C3	O5	110.533	C1	C3	H8	133.620
C2	C1	C3	102.551	C2	C1	H6	128.966
C2	N4	O5	105.618	C3	C1	H6	128.484
C3	O5	N4	109.297	N4	C2	H7	119.003
O5	C3	H8	115.847

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.295
2	C	0.011
3	C	0.069
4	N	-0.123
5	O	-0.170
6	H	0.160
7	H	0.166
8	H	0.182

	x	y	z	Total
	2.466	1.522	0.000	2.898
CHELPG
AIM
ESP

	x	y	z
x	6.096	-0.230	0.000
y	-0.230	6.723	0.000
z	0.000	0.000	2.936

<r²>	75.749
(<r²>)^1/2	8.703

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)