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	hartrees
Energy at 0K	-245.784630
Energy at 298.15K
HF Energy	-245.784630
Nuclear repulsion energy	162.699669

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'	3327	3174	0.21	107.55	0.10	0.18
2	A'	3301	3150	0.03	53.41	0.64	0.78
3	A'	3280	3130	1.39	88.75	0.38	0.55
4	A'	1638	1563	8.60	1.25	0.12	0.21
5	A'	1505	1436	32.32	29.12	0.33	0.50
6	A'	1428	1363	6.12	2.05	0.23	0.37
7	A'	1268	1210	7.71	11.55	0.25	0.39
8	A'	1182	1128	15.11	2.60	0.69	0.81
9	A'	1150	1097	8.43	10.46	0.19	0.32
10	A'	1061	1012	4.62	4.73	0.66	0.79
11	A'	956	913	33.76	5.45	0.14	0.24
12	A'	934	891	4.88	2.32	0.70	0.82
13	A'	928	886	3.81	2.57	0.74	0.85
14	A"	916	874	5.11	2.28	0.75	0.86
15	A"	879	839	0.05	0.41	0.75	0.86
16	A"	792	756	52.27	1.37	0.75	0.86
17	A"	659	629	1.49	0.51	0.75	0.86
18	A"	617	588	14.60	1.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.364
C2	0.612	-0.958
C3	0.000	1.122
N4	-0.696	-0.981
O5	-1.085	0.340
H6	2.154	0.691
H7	1.152	-1.896
H8	-0.184	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4186	1.3571	2.2650	2.2116	1.0784	2.2604	2.2439
C2	1.4186		2.1678	1.3085	2.1367	2.2573	1.0822	3.2432
C3	1.3571	2.1678		2.2148	1.3377	2.1966	3.2299	1.0802
N4	2.2650	1.3085	2.2148		1.3768	3.3042	2.0621	3.2080
O5	2.2116	2.1367	1.3377	1.3768		3.2583	3.1627	2.0545
H6	1.0784	2.2573	2.1966	3.3042	3.2583		2.7741	2.7752
H7	2.2604	1.0822	3.2299	2.0621	3.1627	2.7741		4.2949
H8	2.2439	3.2432	1.0802	3.2080	2.0545	2.7752	4.2949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.247	C1	C2	H7	128.846
C1	C3	O5	110.311	C1	C3	H8	133.734
C2	C1	C3	102.680	C2	C1	H6	128.863
C2	N4	O5	105.415	C3	C1	H6	128.457
C3	O5	N4	109.348	N4	C2	H7	118.907
O5	C3	H8	115.955

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/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	-0.247
2	C	0.077
3	C	0.179
4	N	-0.160
5	O	-0.321
6	H	0.147
7	H	0.158
8	H	0.166

	x	y	z	Total
	2.527	1.529	0.000	2.954
CHELPG
AIM
ESP

	x	y	z
x	5.962	-0.237	0.000
y	-0.237	6.589	0.000
z	0.000	0.000	2.478

<r²>	76.119
(<r²>)^1/2	8.725

All results from a given calculation for C3H3NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)