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	hartrees
Energy at 0K	-245.779797
Energy at 298.15K
HF Energy	-245.779797
Nuclear repulsion energy	162.685299

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'	3332	3169	0.12	109.75	0.10	0.18
2	A'	3309	3147	0.02	49.22	0.70	0.82
3	A'	3288	3127	1.75	88.85	0.39	0.56
4	A'	1640	1560	8.63	1.20	0.12	0.22
5	A'	1505	1432	32.62	28.78	0.33	0.50
6	A'	1431	1361	6.09	1.98	0.23	0.37
7	A'	1272	1210	7.64	11.22	0.25	0.40
8	A'	1185	1127	15.52	2.66	0.67	0.81
9	A'	1152	1096	8.35	10.27	0.19	0.31
10	A'	1063	1011	4.59	4.52	0.65	0.79
11	A'	956	909	33.26	5.51	0.14	0.25
12	A'	935	889	4.81	2.64	0.69	0.81
13	A'	929	883	4.12	2.30	0.75	0.86
14	A"	913	868	5.21	2.32	0.75	0.86
15	A"	875	832	0.02	0.31	0.75	0.86
16	A"	791	752	53.16	1.30	0.75	0.86
17	A"	659	627	1.48	0.50	0.75	0.86
18	A"	616	586	15.03	1.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.365
C2	0.612	-0.958
C3	0.000	1.121
N4	-0.696	-0.981
O5	-1.085	0.340
H6	2.155	0.691
H7	1.152	-1.896
H8	-0.187	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4187	1.3571	2.2654	2.2119	1.0791	2.2611	2.2454
C2	1.4187		2.1675	1.3085	2.1367	2.2579	1.0826	3.2435
C3	1.3571	2.1675		2.2149	1.3375	2.1976	3.2302	1.0806
N4	2.2654	1.3085	2.2149		1.3772	3.3052	2.0618	3.2077
O5	2.2119	2.1367	1.3375	1.3772		3.2593	3.1630	2.0530
H6	1.0791	2.2579	2.1976	3.3052	3.2593		2.7750	2.7783
H7	2.2611	1.0826	3.2302	2.0618	3.1630	2.7750		4.2960
H8	2.2454	3.2435	1.0806	3.2077	2.0530	2.7783	4.2960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.274	C1	C2	H7	128.870
C1	C3	O5	110.337	C1	C3	H8	133.859
C2	C1	C3	102.654	C2	C1	H6	128.850
C2	N4	O5	105.395	C3	C1	H6	128.496
C3	O5	N4	109.341	N4	C2	H7	118.856
O5	C3	H8	115.805

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	-0.289
2	C	0.025
3	C	0.129
4	N	-0.152
5	O	-0.315
6	H	0.193
7	H	0.200
8	H	0.208

	x	y	z	Total
	2.533	1.533	0.000	2.961
CHELPG
AIM
ESP

	x	y	z
x	5.927	-0.231	0.000
y	-0.231	6.543	0.000
z	0.000	0.000	2.446

<r²>	76.131
(<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)