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	hartrees
Energy at 0K	-245.971860
Energy at 298.15K
HF Energy	-245.644706
Nuclear repulsion energy	162.293010

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'	3309	3309	0.10	123.13	0.10	0.18
2	A'	3286	3286	0.20	52.10	0.65	0.79
3	A'	3267	3267	0.63	88.44	0.36	0.53
4	A'	1591	1591	8.99	3.29	0.04	0.08
5	A'	1460	1460	31.11	30.97	0.26	0.41
6	A'	1406	1406	5.17	3.15	0.05	0.10
7	A'	1250	1250	5.05	14.07	0.10	0.19
8	A'	1159	1159	22.35	3.78	0.40	0.57
9	A'	1126	1126	7.48	11.51	0.08	0.15
10	A'	1050	1050	6.75	2.76	0.63	0.78
11	A'	936	936	10.37	3.80	0.60	0.75
12	A'	919	919	1.11	1.07	0.53	0.69
13	A'	877	877	22.69	6.38	0.16	0.28
14	A"	920	920	5.35	0.83	0.75	0.86
15	A"	881	881	0.64	0.15	0.75	0.86
16	A"	792	792	62.41	0.03	0.75	0.86
17	A"	650	650	2.51	0.15	0.75	0.86
18	A"	613	613	12.47	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.366
C2	0.618	-0.959
C3	0.000	1.124
N4	-0.691	-0.991
O5	-1.092	0.345
H6	2.145	0.693
H7	1.159	-1.889
H8	-0.179	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4178	1.3555	2.2655	2.2154	1.0726	2.2550	2.2361
C2	1.4178		2.1728	1.3090	2.1500	2.2497	1.0761	3.2418
C3	1.3555	2.1728		2.2254	1.3416	2.1876	3.2285	1.0743
N4	2.2655	1.3090	2.2254		1.3949	3.2981	2.0561	3.2159
O5	2.2154	2.1500	1.3416	1.3949		3.2553	3.1711	2.0532
H6	1.0726	2.2497	2.1876	3.2981	3.2553		2.7641	2.7602
H7	2.2550	1.0761	3.2285	2.0561	3.1711	2.7641		4.2867
H8	2.2361	3.2418	1.0743	3.2159	2.0532	2.7602	4.2867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.308	C1	C2	H7	128.924
C1	C3	O5	110.448	C1	C3	H8	133.599
C2	C1	C3	103.139	C2	C1	H6	128.673
C2	N4	O5	105.295	C3	C1	H6	128.188
C3	O5	N4	108.811	N4	C2	H7	118.768
O5	C3	H8	115.953

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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	-0.183
2	C	-0.015
3	C	0.051
4	N	-0.128
5	O	-0.120
6	H	0.129
7	H	0.124
8	H	0.142

	x	y	z	Total
	2.566	1.515	0.000	2.979
CHELPG
AIM
ESP

	x	y	z
x	6.728	-0.167	0.001
y	-0.167	7.352	0.000
z	0.001	0.000	3.991

<r²>	76.851
(<r²>)^1/2	8.766

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)