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	hartrees
Energy at 0K	-246.111292
Energy at 298.15K
HF Energy	-246.111292
Nuclear repulsion energy	161.899097

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'	3283	3283	0.17	124.47	0.12	0.22
2	A'	3260	3260	0.03	56.99	0.70	0.83
3	A'	3236	3236	1.81	94.22	0.40	0.57
4	A'	1594	1594	8.78	1.88	0.09	0.16
5	A'	1461	1461	31.35	29.98	0.31	0.48
6	A'	1398	1398	4.45	2.71	0.14	0.24
7	A'	1243	1243	6.36	11.90	0.20	0.33
8	A'	1150	1150	23.41	4.27	0.50	0.67
9	A'	1121	1121	8.83	10.15	0.13	0.22
10	A'	1048	1048	8.24	3.33	0.64	0.78
11	A'	926	926	9.25	4.54	0.65	0.79
12	A'	907	907	0.65	1.12	0.50	0.66
13	A'	871	871	24.88	5.35	0.19	0.32
14	A"	905	905	5.65	1.31	0.75	0.86
15	A"	872	872	0.48	0.07	0.75	0.86
16	A"	791	791	61.18	0.45	0.75	0.86
17	A"	642	642	2.72	0.24	0.75	0.86
18	A"	605	605	13.12	0.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.368
C2	0.618	-0.959
C3	0.000	1.127
N4	-0.693	-0.995
O5	-1.093	0.345
H6	2.154	0.695
H7	1.160	-1.894
H8	-0.186	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4216	1.3589	2.2740	2.2204	1.0772	2.2625	2.2453
C2	1.4216		2.1760	1.3117	2.1516	2.2569	1.0809	3.2497
C3	1.3589	2.1760		2.2323	1.3441	2.1965	3.2365	1.0786
N4	2.2740	1.3117	2.2323		1.3983	3.3104	2.0604	3.2246
O5	2.2204	2.1516	1.3441	1.3983		3.2655	3.1770	2.0556
H6	1.0772	2.2569	2.1965	3.3104	3.2655		2.7728	2.7761
H7	2.2625	1.0809	3.2365	2.0604	3.1770	2.7728		4.2999
H8	2.2453	3.2497	1.0786	3.2246	2.0556	2.7761	4.2999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.543	C1	C2	H7	128.886
C1	C3	O5	110.461	C1	C3	H8	133.874
C2	C1	C3	102.971	C2	C1	H6	128.645
C2	N4	O5	105.064	C3	C1	H6	128.384
C3	O5	N4	108.960	N4	C2	H7	118.571
O5	C3	H8	115.665

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/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	-0.330
2	C	0.122
3	C	0.196
4	N	-0.154
5	O	-0.202
6	H	0.111
7	H	0.123
8	H	0.133

	x	y	z	Total
	2.570	1.508	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	6.269	-0.219	0.000
y	-0.219	6.957	0.000
z	0.000	0.000	3.017

<r²>	76.871
(<r²>)^1/2	8.768

All results from a given calculation for C3H3NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)