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	hartrees
Energy at 0K	-245.798247
Energy at 298.15K
HF Energy	-245.798247
Nuclear repulsion energy	163.064700

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'	3316	3176	0.14	100.84	0.11	0.20
2	A'	3286	3147	0.02	52.25	0.57	0.73
3	A'	3270	3131	1.13	86.97	0.39	0.56
4	A'	1626	1557	8.38	1.11	0.13	0.23
5	A'	1491	1428	30.37	27.92	0.27	0.43
6	A'	1419	1359	8.00	1.74	0.27	0.42
7	A'	1262	1209	7.49	12.16	0.20	0.33
8	A'	1181	1131	14.95	2.54	0.66	0.79
9	A'	1145	1097	8.37	10.58	0.14	0.25
10	A'	1056	1011	4.67	4.32	0.63	0.77
11	A'	960	920	31.31	4.90	0.11	0.19
12	A'	935	895	4.94	2.10	0.73	0.85
13	A'	928	889	3.75	1.99	0.75	0.86
14	A"	924	885	4.46	1.58	0.75	0.86
15	A"	883	845	0.09	0.19	0.75	0.86
16	A"	798	764	46.88	0.87	0.75	0.86
17	A"	664	636	1.76	0.47	0.75	0.86
18	A"	620	593	13.18	0.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.363
C2	0.611	-0.958
C3	0.000	1.118
N4	-0.696	-0.976
O5	-1.082	0.340
H6	2.151	0.691
H7	1.147	-1.896
H8	-0.185	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4175	1.3550	2.2602	2.2079	1.0771	2.2595	2.2412
C2	1.4175		2.1633	1.3063	2.1330	2.2566	1.0811	3.2382
C3	1.3550	2.1633		2.2061	1.3330	2.1932	3.2249	1.0795
N4	2.2602	1.3063	2.2061		1.3714	3.2990	2.0598	3.1981
O5	2.2079	2.1330	1.3330	1.3714		3.2527	3.1577	2.0484
H6	1.0771	2.2566	2.1932	3.2990	3.2527		2.7755	2.7712
H7	2.2595	1.0811	3.2249	2.0598	3.1577	2.7755		4.2897
H8	2.2412	3.2382	1.0795	3.1981	2.0484	2.7712	4.2897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.093	C1	C2	H7	128.955
C1	C3	O5	110.452	C1	C3	H8	133.721
C2	C1	C3	102.550	C2	C1	H6	129.028
C2	N4	O5	105.588	C3	C1	H6	128.422
C3	O5	N4	109.318	N4	C2	H7	118.953
O5	C3	H8	115.827

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.287
2	C	0.018
3	C	0.075
4	N	-0.119
5	O	-0.177
6	H	0.154
7	H	0.160
8	H	0.176

	x	y	z	Total
	2.405	1.503	0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	6.094	-0.214	0.000
y	-0.214	6.768	0.000
z	0.000	0.000	2.949

<r²>	75.783
(<r²>)^1/2	8.705

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)