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	hartrees
Energy at 0K	-246.024508
Energy at 298.15K
HF Energy	-246.024508
Nuclear repulsion energy	162.958566

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'	3287	3147	0.16	117.72	0.10	0.19
2	A'	3261	3122	0.17	54.61	0.61	0.76
3	A'	3241	3102	0.67	86.77	0.36	0.53
4	A'	1607	1539	10.44	2.76	0.03	0.05
5	A'	1474	1411	31.19	37.85	0.19	0.32
6	A'	1409	1349	6.63	3.36	0.08	0.15
7	A'	1255	1201	6.31	16.77	0.09	0.16
8	A'	1163	1113	19.88	2.15	0.40	0.58
9	A'	1134	1086	8.63	14.17	0.08	0.15
10	A'	1048	1003	5.75	2.49	0.58	0.73
11	A'	938	898	18.38	2.62	0.39	0.56
12	A'	924	885	0.44	1.75	0.58	0.73
13	A'	918	879	19.52	4.21	0.17	0.29
14	A"	922	882	5.82	0.27	0.75	0.86
15	A"	884	846	0.15	0.60	0.75	0.86
16	A"	784	751	62.67	0.13	0.75	0.86
17	A"	656	628	1.49	0.19	0.75	0.86
18	A"	615	588	13.45	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.363
C2	0.612	-0.958
C3	0.000	1.119
N4	-0.692	-0.980
O5	-1.084	0.342
H6	2.147	0.690
H7	1.150	-1.894
H8	-0.179	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4167	1.3532	2.2578	2.2068	1.0757	2.2572	2.2365
C2	1.4167		2.1657	1.3039	2.1371	2.2527	1.0796	3.2385
C3	1.3532	2.1657		2.2110	1.3343	2.1895	3.2253	1.0778
N4	2.2578	1.3039	2.2110		1.3796	3.2942	2.0563	3.2042
O5	2.2068	2.1371	1.3343	1.3796		3.2502	3.1612	2.0509
H6	1.0757	2.2527	2.1895	3.2942	3.2502		2.7696	2.7634
H7	2.2572	1.0796	3.2253	2.0563	3.1612	2.7696		4.2874
H8	2.2365	3.2385	1.0778	3.2042	2.0509	2.7634	4.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.109	C1	C2	H7	128.941
C1	C3	O5	110.396	C1	C3	H8	133.529
C2	C1	C3	102.844	C2	C1	H6	128.822
C2	N4	O5	105.542	C3	C1	H6	128.334
C3	O5	N4	109.109	N4	C2	H7	118.949
O5	C3	H8	116.075

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.109
2	C	0.349
3	C	0.308
4	N	-0.569
5	O	-0.446
6	H	0.149
7	H	0.158
8	H	0.160

	x	y	z	Total
	2.559	1.525	0.000	2.979
CHELPG
AIM
ESP

	x	y	z
x	6.983	-0.080	0.000
y	-0.080	7.626	0.000
z	0.000	0.000	4.428

<r²>	76.263
(<r²>)^1/2	8.733

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)