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	hartrees
Energy at 0K	-246.040953
Energy at 298.15K
HF Energy	-246.040953
Nuclear repulsion energy	163.231827

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'	3304	3304	0.15	119.81	0.09	0.17
2	A'	3280	3280	0.11	48.99	0.64	0.78
3	A'	3262	3262	0.91	87.26	0.36	0.53
4	A'	1629	1629	12.04	2.91	0.03	0.05
5	A'	1492	1492	33.83	43.57	0.17	0.29
6	A'	1425	1425	7.99	3.05	0.12	0.22
7	A'	1269	1269	7.82	16.96	0.09	0.17
8	A'	1177	1177	19.42	1.72	0.31	0.48
9	A'	1143	1143	9.54	14.97	0.10	0.18
10	A'	1052	1052	4.23	2.33	0.48	0.64
11	A'	952	952	29.46	3.78	0.20	0.33
12	A'	933	933	4.14	4.50	0.38	0.55
13	A'	930	930	8.22	0.44	0.11	0.20
14	A"	939	939	5.48	0.41	0.75	0.86
15	A"	909	909	0.18	0.59	0.75	0.86
16	A"	799	799	64.90	0.16	0.75	0.86
17	A"	661	661	1.73	0.19	0.75	0.86
18	A"	619	619	13.47	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.120	0.364
C2	0.610	-0.958
C3	0.000	1.117
N4	-0.691	-0.978
O5	-1.083	0.341
H6	2.143	0.691
H7	1.147	-1.893
H8	-0.178	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4174	1.3498	2.2542	2.2030	1.0739	2.2571	2.2310
C2	1.4174		2.1633	1.3011	2.1340	2.2517	1.0777	3.2343
C3	1.3498	2.1633		2.2063	1.3321	2.1851	3.2211	1.0762
N4	2.2542	1.3011	2.2063		1.3762	3.2890	2.0528	3.1981
O5	2.2030	2.1340	1.3321	1.3762		3.2448	3.1561	2.0482
H6	1.0739	2.2517	2.1851	3.2890	3.2448		2.7691	2.7568
H7	2.2571	1.0777	3.2211	2.0528	3.1561	2.7691		4.2815
H8	2.2310	3.2343	1.0762	3.1981	2.0482	2.7568	4.2815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.968	C1	C2	H7	129.032
C1	C3	O5	110.455	C1	C3	H8	133.424
C2	C1	C3	102.818	C2	C1	H6	128.811
C2	N4	O5	105.667	C3	C1	H6	128.371
C3	O5	N4	109.091	N4	C2	H7	118.999
O5	C3	H8	116.121

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-0.447
2	C	-0.283
3	C	-0.941
4	N	-0.811
5	O	-0.845
6	H	0.798
7	H	1.289
8	H	1.239

	x	y	z	Total
	2.566	1.534	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	7.021	-0.091	0.000
y	-0.091	7.622	0.000
z	0.000	0.000	4.494

<r²>	76.045
(<r²>)^1/2	8.720

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)