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	hartrees
Energy at 0K	-245.838639
Energy at 298.15K
HF Energy	-245.838639
Nuclear repulsion energy	163.013868

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'	3305	3174	0.11	111.72	0.12	0.22
2	A'	3281	3151	0.15	52.33	0.66	0.79
3	A'	3259	3130	0.90	87.56	0.39	0.56
4	A'	1623	1559	9.23	1.37	0.13	0.23
5	A'	1491	1432	32.56	31.89	0.28	0.44
6	A'	1416	1360	6.53	2.30	0.23	0.37
7	A'	1258	1209	8.46	11.78	0.21	0.35
8	A'	1169	1123	20.29	1.78	0.65	0.79
9	A'	1140	1095	9.73	11.30	0.17	0.29
10	A'	1053	1011	5.90	3.48	0.62	0.77
11	A'	949	911	31.97	4.68	0.24	0.39
12	A'	934	897	6.54	4.50	0.56	0.72
13	A'	930	893	4.03	0.65	0.75	0.86
14	A"	918	881	5.25	1.27	0.75	0.86
15	A"	887	852	0.68	0.11	0.75	0.86
16	A"	795	763	62.79	0.42	0.75	0.86
17	A"	660	634	1.50	0.34	0.75	0.86
18	A"	618	594	15.60	0.90	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.364
C2	0.610	-0.958
C3	0.000	1.120
N4	-0.694	-0.978
O5	-1.083	0.339
H6	2.150	0.691
H7	1.146	-1.897
H8	-0.183	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4181	1.3544	2.2594	2.2071	1.0771	2.2608	2.2398
C2	1.4181		2.1653	1.3043	2.1333	2.2558	1.0809	3.2394
C3	1.3544	2.1653		2.2094	1.3347	2.1927	3.2267	1.0788
N4	2.2594	1.3043	2.2094		1.3739	3.2974	2.0565	3.2018
O5	2.2071	2.1333	1.3347	1.3739		3.2523	3.1575	2.0511
H6	1.0771	2.2558	2.1927	3.2974	3.2523		2.7754	2.7697
H7	2.2608	1.0809	3.2267	2.0565	3.1575	2.7754		4.2906
H8	2.2398	3.2394	1.0788	3.2018	2.0511	2.7697	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.117	C1	C2	H7	129.057
C1	C3	O5	110.322	C1	C3	H8	133.689
C2	C1	C3	102.681	C2	C1	H6	128.890
C2	N4	O5	105.575	C3	C1	H6	128.429
C3	O5	N4	109.305	N4	C2	H7	118.826
O5	C3	H8	115.989

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/6-311G**

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	-0.348
2	C	0.096
3	C	0.175
4	N	-0.142
5	O	-0.186
6	H	0.126
7	H	0.135
8	H	0.145

	x	y	z	Total
	2.542	1.526	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	6.157	-0.226	0.000
y	-0.226	6.785	0.000
z	0.000	0.000	3.008

<r²>	76.135
(<r²>)^1/2	8.726

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)