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	hartrees
Energy at 0K	-245.793334
Energy at 298.15K
HF Energy	-245.793334
Nuclear repulsion energy	162.603198

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'	3324	3174	0.32	126.00	0.11	0.21
2	A'	3302	3152	0.37	50.44	0.71	0.83
3	A'	3282	3134	0.62	92.73	0.40	0.57
4	A'	1628	1554	11.02	2.68	0.03	0.07
5	A'	1499	1431	34.57	40.13	0.22	0.36
6	A'	1421	1357	5.90	3.85	0.10	0.18
7	A'	1264	1207	8.16	15.09	0.12	0.22
8	A'	1176	1123	17.64	1.82	0.47	0.64
9	A'	1144	1093	9.58	14.29	0.10	0.18
10	A'	1056	1009	5.43	2.76	0.60	0.75
11	A'	951	908	35.79	4.96	0.17	0.28
12	A'	931	889	5.74	2.67	0.49	0.66
13	A'	926	884	2.27	2.42	0.69	0.82
14	A"	915	874	7.09	0.59	0.75	0.86
15	A"	877	837	0.03	0.58	0.75	0.86
16	A"	786	750	71.62	0.03	0.75	0.86
17	A"	655	625	1.03	0.38	0.75	0.86
18	A"	610	583	15.18	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.364
C2	0.613	-0.960
C3	0.000	1.123
N4	-0.696	-0.981
O5	-1.086	0.340
H6	2.155	0.691
H7	1.150	-1.899
H8	-0.185	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4200	1.3585	2.2650	2.2123	1.0789	2.2631	2.2460
C2	1.4200		2.1710	1.3087	2.1387	2.2590	1.0822	3.2466
C3	1.3585	2.1710		2.2161	1.3384	2.1976	3.2335	1.0802
N4	2.2650	1.3087	2.2161		1.3775	3.3048	2.0616	3.2093
O5	2.2123	2.1387	1.3384	1.3775		3.2593	3.1642	2.0551
H6	1.0789	2.2590	2.1976	3.3048	3.2593		2.7780	2.7772
H7	2.2631	1.0822	3.2335	2.0616	3.1642	2.7780		4.2989
H8	2.2460	3.2466	1.0802	3.2093	2.0551	2.7772	4.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.151	C1	C2	H7	129.002
C1	C3	O5	110.233	C1	C3	H8	133.823
C2	C1	C3	102.751	C2	C1	H6	128.863
C2	N4	O5	105.502	C3	C1	H6	128.386
C3	O5	N4	109.363	N4	C2	H7	118.846
O5	C3	H8	115.945

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/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	0.001
2	C	-0.162
3	C	-0.115
4	N	-0.257
5	O	-0.015
6	H	0.179
7	H	0.183
8	H	0.185

	x	y	z	Total
	2.683	1.601	0.000	3.124
CHELPG
AIM
ESP

	x	y	z
x	6.783	-0.098	0.000
y	-0.098	7.297	0.000
z	0.000	0.000	4.008

<r²>	76.652
(<r²>)^1/2	8.755

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)