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	hartrees
Energy at 0K	-246.000472
Energy at 298.15K
HF Energy	-246.000472
Nuclear repulsion energy	162.657924

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'	3293	3171	0.06	112.14	0.12	0.22
2	A'	3269	3148	0.09	53.24	0.66	0.80
3	A'	3246	3127	0.96	87.17	0.39	0.56
4	A'	1609	1550	9.11	1.54	0.11	0.20
5	A'	1477	1423	31.60	31.30	0.29	0.45
6	A'	1407	1355	6.01	2.34	0.20	0.33
7	A'	1250	1204	7.70	11.82	0.21	0.34
8	A'	1159	1116	22.17	2.16	0.63	0.77
9	A'	1132	1090	9.30	10.95	0.16	0.28
10	A'	1048	1009	6.57	3.36	0.63	0.77
11	A'	938	903	16.72	4.29	0.47	0.64
12	A'	924	890	0.05	2.24	0.59	0.74
13	A'	916	882	22.77	3.74	0.24	0.38
14	A"	912	878	5.19	1.24	0.75	0.86
15	A"	880	848	0.72	0.11	0.75	0.86
16	A"	790	761	62.59	0.40	0.75	0.86
17	A"	654	630	1.81	0.31	0.75	0.86
18	A"	614	591	15.19	0.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.365
C2	0.613	-0.959
C3	0.000	1.122
N4	-0.694	-0.983
O5	-1.086	0.341
H6	2.151	0.691
H7	1.151	-1.896
H8	-0.182	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4195	1.3558	2.2636	2.2111	1.0772	2.2614	2.2412
C2	1.4195		2.1692	1.3066	2.1394	2.2563	1.0812	3.2434
C3	1.3558	2.1692		2.2163	1.3375	2.1941	3.2305	1.0790
N4	2.2636	1.3066	2.2163		1.3814	3.3012	2.0587	3.2095
O5	2.2111	2.1394	1.3375	1.3814		3.2564	3.1645	2.0536
H6	1.0772	2.2563	2.1941	3.3012	3.2564		2.7742	2.7711
H7	2.2614	1.0812	3.2305	2.0587	3.1645	2.7742		4.2942
H8	2.2412	3.2434	1.0790	3.2095	2.0536	2.7711	4.2942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.203	C1	C2	H7	128.971
C1	C3	O5	110.356	C1	C3	H8	133.671
C2	C1	C3	102.794	C2	C1	H6	128.782
C2	N4	O5	105.452	C3	C1	H6	128.424
C3	O5	N4	109.195	N4	C2	H7	118.826
O5	C3	H8	115.973

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-311G**

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	-0.344
2	C	0.098
3	C	0.178
4	N	-0.145
5	O	-0.191
6	H	0.125
7	H	0.134
8	H	0.143

	x	y	z	Total
	2.563	1.523	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	6.185	-0.224	0.000
y	-0.224	6.829	0.000
z	0.000	0.000	3.012

<r²>	76.347
(<r²>)^1/2	8.738

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)