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	hartrees
Energy at 0K	-245.996876
Energy at 298.15K
HF Energy	-245.996876
Nuclear repulsion energy	163.088210

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'	3322	3322	0.92	99.41	0.13	0.24
2	A'	3294	3294	0.84	53.89	0.57	0.72
3	A'	3276	3276	0.29	84.59	0.37	0.54
4	A'	1641	1641	10.51	1.15	0.22	0.36
5	A'	1500	1500	34.11	34.98	0.24	0.39
6	A'	1423	1423	9.54	1.93	0.47	0.64
7	A'	1269	1269	10.61	10.77	0.25	0.40
8	A'	1185	1185	18.49	1.87	0.43	0.60
9	A'	1143	1143	11.37	11.23	0.20	0.34
10	A'	1048	1048	2.89	3.24	0.53	0.69
11	A'	977	977	45.65	4.37	0.18	0.30
12	A'	939	939	4.02	3.97	0.75	0.86
13	A'	933	933	1.63	1.83	0.70	0.82
14	A"	930	930	5.19	1.30	0.75	0.86
15	A"	907	907	0.77	0.24	0.75	0.86
16	A"	800	800	64.10	0.36	0.75	0.86
17	A"	662	662	1.25	0.33	0.75	0.86
18	A"	618	618	16.82	0.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.367
C2	0.608	-0.960
C3	0.000	1.119
N4	-0.693	-0.977
O5	-1.082	0.338
H6	2.149	0.694
H7	1.142	-1.899
H8	-0.185	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4242	1.3529	2.2602	2.2062	1.0755	2.2659	2.2372
C2	1.4242		2.1670	1.3016	2.1311	2.2605	1.0795	3.2403
C3	1.3529	2.1670		2.2077	1.3344	2.1908	3.2271	1.0778
N4	2.2602	1.3016	2.2077		1.3707	3.2967	2.0537	3.1985
O5	2.2062	2.1311	1.3344	1.3707		3.2502	3.1539	2.0500
H6	1.0755	2.2605	2.1908	3.2967	3.2502		2.7813	2.7675
H7	2.2659	1.0795	3.2271	2.0537	3.1539	2.7813		4.2904
H8	2.2372	3.2403	1.0778	3.1985	2.0500	2.7675	4.2904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.954	C1	C2	H7	129.136
C1	C3	O5	110.358	C1	C3	H8	133.658
C2	C1	C3	102.548	C2	C1	H6	128.929
C2	N4	O5	105.752	C3	C1	H6	128.523
C3	O5	N4	109.388	N4	C2	H7	118.910
O5	C3	H8	115.984

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	-0.358
2	C	0.083
3	C	0.170
4	N	-0.140
5	O	-0.211
6	H	0.146
7	H	0.152
8	H	0.159

	x	y	z	Total
	2.592	1.523	0.000	3.007
CHELPG
AIM
ESP

	x	y	z
x	6.121	-0.249	0.000
y	-0.249	6.671	0.000
z	0.000	0.000	2.990

<r²>	76.190
(<r²>)^1/2	8.729

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)