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	hartrees
Energy at 0K	-245.992187
Energy at 298.15K
HF Energy	-245.992187
Nuclear repulsion energy	163.073073

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'	3328	3328	0.17	99.40	0.13	0.23
2	A'	3301	3301	0.11	50.34	0.60	0.75
3	A'	3285	3285	1.12	84.01	0.39	0.56
4	A'	1645	1645	11.06	1.13	0.21	0.34
5	A'	1503	1503	34.84	34.33	0.25	0.40
6	A'	1429	1429	9.37	1.85	0.47	0.64
7	A'	1275	1275	10.19	10.67	0.25	0.40
8	A'	1188	1188	19.11	1.99	0.42	0.59
9	A'	1146	1146	11.18	10.98	0.21	0.35
10	A'	1052	1052	2.95	3.09	0.53	0.69
11	A'	975	975	44.89	4.54	0.17	0.29
12	A'	941	941	4.01	4.09	0.75	0.85
13	A'	935	935	1.79	1.69	0.70	0.82
14	A"	923	923	6.31	1.49	0.75	0.86
15	A"	900	900	0.30	0.21	0.75	0.86
16	A"	796	796	64.71	0.41	0.75	0.86
17	A"	662	662	1.22	0.33	0.75	0.86
18	A"	618	618	17.41	0.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.367
C2	0.608	-0.960
C3	0.000	1.119
N4	-0.693	-0.977
O5	-1.082	0.338
H6	2.150	0.694
H7	1.142	-1.899
H8	-0.188	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4243	1.3530	2.2608	2.2066	1.0763	2.2666	2.2390
C2	1.4243		2.1664	1.3015	2.1311	2.2615	1.0800	3.2404
C3	1.3530	2.1664		2.2077	1.3341	2.1918	3.2271	1.0783
N4	2.2608	1.3015	2.2077		1.3715	3.2980	2.0532	3.1980
O5	2.2066	2.1311	1.3341	1.3715		3.2514	3.1542	2.0479
H6	1.0763	2.2615	2.1918	3.2980	3.2514		2.7828	2.7709
H7	2.2666	1.0800	3.2271	2.0532	3.1542	2.7828		4.2913
H8	2.2390	3.2404	1.0783	3.1980	2.0479	2.7709	4.2913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.006	C1	C2	H7	129.161
C1	C3	O5	110.411	C1	C3	H8	133.806
C2	C1	C3	102.500	C2	C1	H6	128.947
C2	N4	O5	105.717	C3	C1	H6	128.553
C3	O5	N4	109.367	N4	C2	H7	118.833
O5	C3	H8	115.784

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/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	-0.450
2	C	-0.018
3	C	0.067
4	N	-0.139
5	O	-0.210
6	H	0.240
7	H	0.251
8	H	0.260

	x	y	z	Total
	2.599	1.529	0.000	3.016
CHELPG
AIM
ESP

	x	y	z
x	6.092	-0.246	0.000
y	-0.246	6.638	0.000
z	0.000	0.000	2.929

<r²>	76.207
(<r²>)^1/2	8.730

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)