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	hartrees
Energy at 0K	-245.798592
Energy at 298.15K
HF Energy	-245.798592
Nuclear repulsion energy	162.608167

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'	3317	3190	0.29	115.42	0.11	0.19
2	A'	3290	3165	0.29	53.49	0.65	0.79
3	A'	3269	3145	0.68	91.94	0.39	0.56
4	A'	1629	1567	9.26	1.44	0.10	0.18
5	A'	1502	1445	31.69	29.35	0.30	0.46
6	A'	1414	1361	6.22	2.44	0.20	0.34
7	A'	1252	1205	9.63	12.69	0.21	0.35
8	A'	1168	1123	15.53	1.84	0.75	0.86
9	A'	1138	1094	9.86	10.54	0.20	0.33
10	A'	1045	1005	6.40	4.74	0.67	0.80
11	A'	949	913	35.17	4.65	0.15	0.26
12	A'	931	896	3.65	4.02	0.71	0.83
13	A'	923	888	2.78	0.63	0.75	0.86
14	A"	914	879	4.66	1.72	0.75	0.86
15	A"	877	844	0.14	0.24	0.75	0.86
16	A"	788	758	50.82	1.03	0.75	0.86
17	A"	661	635	1.45	0.46	0.75	0.86
18	A"	618	594	14.47	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.363
C2	0.611	-0.960
C3	0.000	1.121
N4	-0.698	-0.977
O5	-1.084	0.340
H6	2.163	0.693
H7	1.148	-1.907
H8	-0.187	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4211	1.3598	2.2663	2.2136	1.0848	2.2706	2.2529
C2	1.4211		2.1692	1.3094	2.1363	2.2669	1.0887	3.2514
C3	1.3598	2.1692		2.2119	1.3369	2.2047	3.2388	1.0868
N4	2.2663	1.3094	2.2119		1.3724	3.3126	2.0669	3.2103
O5	2.2136	2.1363	1.3369	1.3724		3.2663	3.1672	2.0584
H6	1.0848	2.2669	2.2047	3.3126	3.2663		2.7908	2.7873
H7	2.2706	1.0887	3.2388	2.0669	3.1672	2.7908		4.3110
H8	2.2529	3.2514	1.0868	3.2103	2.0584	2.7873	4.3110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.135	C1	C2	H7	129.085
C1	C3	O5	110.334	C1	C3	H8	133.788
C2	C1	C3	102.503	C2	C1	H6	129.040
C2	N4	O5	105.586	C3	C1	H6	128.457
C3	O5	N4	109.441	N4	C2	H7	118.780
O5	C3	H8	115.878

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.184
2	C	0.129
3	C	0.203
4	N	-0.119
5	O	-0.140
6	H	0.021
7	H	0.039
8	H	0.051

	x	y	z	Total
	2.372	1.463	0.000	2.787
CHELPG
AIM
ESP

	x	y	z
x	6.039	-0.271	0.000
y	-0.271	6.753	0.000
z	0.000	0.000	2.691

<r²>	76.340
(<r²>)^1/2	8.737

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)