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	hartrees
Energy at 0K	-244.594184
Energy at 298.15K
HF Energy	-244.594184
Nuclear repulsion energy	164.424623

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'	3466	3128	0.56	103.77	0.10	0.18
2	A'	3442	3106	0.45	42.62	0.73	0.84
3	A'	3421	3088	4.80	87.18	0.40	0.57
4	A'	1801	1626	17.55	1.61	0.75	0.86
5	A'	1636	1477	50.49	38.02	0.26	0.41
6	A'	1543	1392	18.53	2.47	0.74	0.85
7	A'	1383	1248	10.31	10.93	0.38	0.55
8	A'	1278	1154	21.21	3.60	0.32	0.48
9	A'	1224	1105	12.53	12.54	0.35	0.52
10	A'	1116	1008	2.45	1.94	0.26	0.41
11	A'	1044	942	62.78	5.14	0.15	0.27
12	A'	1010	911	7.35	3.98	0.75	0.86
13	A'	999	902	1.16	2.01	0.56	0.71
14	A"	1047	945	2.61	2.76	0.75	0.86
15	A"	1030	930	0.13	0.95	0.75	0.86
16	A"	876	790	55.94	1.12	0.75	0.86
17	A"	703	635	4.01	0.27	0.75	0.86
18	A"	648	585	20.14	1.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.117	0.369
C2	0.596	-0.960
C3	0.000	1.110
N4	-0.686	-0.968
O5	-1.070	0.337
H6	2.136	0.691
H7	1.128	-1.890
H8	-0.175	2.165

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4281	1.3403	2.2450	2.1876	1.0681	2.2592	2.2125
C2	1.4281		2.1540	1.2815	2.1108	2.2580	1.0716	3.2189
C3	1.3403	2.1540		2.1884	1.3206	2.1762	3.2049	1.0697
N4	2.2450	1.2815	2.1884		1.3600	3.2733	2.0348	3.1747
O5	2.1876	2.1108	1.3206	1.3600		3.2254	3.1288	2.0360
H6	1.0681	2.2580	2.1762	3.2733	3.2254		2.7708	2.7409
H7	2.2592	1.0716	3.2049	2.0348	3.1288	2.7708		4.2594
H8	2.2125	3.2189	1.0697	3.1747	2.0360	2.7409	4.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.784	C1	C2	H7	128.771
C1	C3	O5	110.600	C1	C3	H8	132.976
C2	C1	C3	102.121	C2	C1	H6	128.962
C2	N4	O5	106.052	C3	C1	H6	128.917
C3	O5	N4	109.443	N4	C2	H7	119.444
O5	C3	H8	116.424

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/6-31G**

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	-0.331
2	C	0.107
3	C	0.262
4	N	-0.141
5	O	-0.439
6	H	0.176
7	H	0.179
8	H	0.186

	x	y	z	Total
	2.878	1.565	0.000	3.276
CHELPG
AIM
ESP

	x	y	z
x	5.805	-0.363	0.000
y	-0.363	6.082	0.000
z	0.000	0.000	2.412

<r²>	75.197
(<r²>)^1/2	8.672

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)