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	hartrees
Energy at 0K	-246.050391
Energy at 298.15K
HF Energy	-246.050391
Nuclear repulsion energy	161.638198

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'	3299	3176	0.06	129.43	0.12	0.21
2	A'	3278	3155	0.18	54.95	0.72	0.84
3	A'	3256	3134	0.85	94.33	0.40	0.57
4	A'	1604	1544	11.38	3.32	0.02	0.04
5	A'	1471	1416	33.37	41.13	0.23	0.38
6	A'	1404	1351	5.66	3.95	0.09	0.16
7	A'	1251	1205	6.89	14.90	0.12	0.21
8	A'	1155	1112	22.35	3.98	0.33	0.50
9	A'	1125	1083	9.88	12.80	0.09	0.17
10	A'	1047	1008	6.55	2.53	0.57	0.73
11	A'	931	896	10.43	3.56	0.68	0.81
12	A'	915	881	1.04	1.15	0.58	0.74
13	A'	880	847	27.16	6.39	0.16	0.28
14	A"	908	874	6.33	0.58	0.75	0.86
15	A"	869	837	0.01	0.72	0.75	0.86
16	A"	779	750	67.69	0.07	0.75	0.86
17	A"	642	618	2.16	0.28	0.75	0.86
18	A"	601	578	13.85	0.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.618	-0.963
C3	0.000	1.130
N4	-0.694	-0.996
O5	-1.095	0.346
H6	2.156	0.695
H7	1.163	-1.898
H8	-0.182	2.195

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4256	1.3613	2.2760	2.2228	1.0789	2.2666	2.2481
C2	1.4256		2.1824	1.3126	2.1554	2.2616	1.0824	3.2577
C3	1.3613	2.1824		2.2361	1.3465	2.1999	3.2439	1.0802
N4	2.2760	1.3126	2.2361		1.3998	3.3140	2.0649	3.2311
O5	2.2228	2.1554	1.3465	1.3998		3.2696	3.1831	2.0618
H6	1.0789	2.2616	2.1999	3.3140	3.2696		2.7766	2.7786
H7	2.2666	1.0824	3.2439	2.0649	3.1831	2.7766		4.3084
H8	2.2481	3.2577	1.0802	3.2311	2.0618	2.7786	4.3084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.389	C1	C2	H7	128.798
C1	C3	O5	110.341	C1	C3	H8	133.756
C2	C1	C3	103.068	C2	C1	H6	128.583
C2	N4	O5	105.199	C3	C1	H6	128.349
C3	O5	N4	109.003	N4	C2	H7	118.814
O5	C3	H8	115.903

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.013
2	C	-0.100
3	C	-0.068
4	N	-0.270
5	O	-0.042
6	H	0.149
7	H	0.158
8	H	0.161

	x	y	z	Total
	2.761	1.583	0.000	3.182
CHELPG
AIM
ESP

	x	y	z
x	6.920	-0.102	0.000
y	-0.102	7.461	0.000
z	0.000	0.000	4.103

<r²>	77.460
(<r²>)^1/2	8.801

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)