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	hartrees
Energy at 0K	-245.899959
Energy at 298.15K
HF Energy	-245.899959
Nuclear repulsion energy	161.189166

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'	3241	3241	0.69	113.57	0.11	0.20
2	A'	3213	3213	0.50	63.32	0.59	0.75
3	A'	3192	3192	2.75	90.90	0.39	0.56
4	A'	1552	1552	7.28	2.23	0.08	0.15
5	A'	1421	1421	25.88	24.67	0.32	0.49
6	A'	1362	1362	4.71	2.58	0.10	0.18
7	A'	1212	1212	4.12	13.18	0.19	0.32
8	A'	1124	1124	18.84	5.20	0.57	0.73
9	A'	1099	1099	5.77	8.58	0.09	0.16
10	A'	1025	1025	8.47	4.14	0.71	0.83
11	A'	915	915	7.42	3.76	0.65	0.79
12	A'	901	901	0.95	0.80	0.44	0.61
13	A'	831	831	19.45	5.17	0.13	0.22
14	A"	877	877	4.55	1.72	0.75	0.86
15	A"	826	826	0.00	0.17	0.75	0.86
16	A"	765	765	43.45	1.09	0.75	0.86
17	A"	633	633	2.69	0.40	0.75	0.86
18	A"	596	596	11.01	0.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.368
C2	0.623	-0.963
C3	0.000	1.131
N4	-0.697	-0.999
O5	-1.099	0.347
H6	2.161	0.698
H7	1.171	-1.899
H8	-0.187	2.198

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4246	1.3651	2.2832	2.2304	1.0807	2.2669	2.2555
C2	1.4246		2.1847	1.3203	2.1630	2.2635	1.0850	3.2626
C3	1.3651	2.1847		2.2416	1.3498	2.2039	3.2486	1.0828
N4	2.2832	1.3203	2.2416		1.4048	3.3238	2.0738	3.2375
O5	2.2304	2.1630	1.3498	1.4048		3.2783	3.1932	2.0632
H6	1.0807	2.2635	2.2039	3.3238	3.2783		2.7786	2.7859
H7	2.2669	1.0850	3.2486	2.0738	3.1932	2.7786		4.3158
H8	2.2555	3.2626	1.0828	3.2375	2.0632	2.7859	4.3158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.514	C1	C2	H7	128.680
C1	C3	O5	110.475	C1	C3	H8	133.939
C2	C1	C3	103.070	C2	C1	H6	128.713
C2	N4	O5	105.028	C3	C1	H6	128.217
C3	O5	N4	108.913	N4	C2	H7	118.806
O5	C3	H8	115.587

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/6-31G(2df,p)

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	-0.250
2	C	0.049
3	C	0.087
4	N	-0.136
5	O	-0.163
6	H	0.126
7	H	0.136
8	H	0.152

	x	y	z	Total
	2.373	1.460	0.000	2.786
CHELPG
AIM
ESP

	x	y	z
x	6.286	-0.202	0.000
y	-0.202	7.073	0.000
z	0.000	0.000	2.981

<r²>	77.076
(<r²>)^1/2	8.779

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)