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	hartrees
Energy at 0K	-245.915764
Energy at 298.15K
HF Energy	-245.627745
Nuclear repulsion energy	162.001895

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	3316	0.20	122.78	0.11	0.19
2	A'	3293	3293	0.39	51.35	0.68	0.81
3	A'	3273	3273	0.52	87.48	0.36	0.53
4	A'	1594	1594	8.91	3.67	0.04	0.08
5	A'	1461	1461	31.24	34.11	0.28	0.44
6	A'	1407	1407	5.72	2.69	0.08	0.15
7	A'	1254	1254	5.55	13.07	0.12	0.21
8	A'	1163	1163	24.90	4.45	0.39	0.56
9	A'	1125	1125	9.44	10.48	0.09	0.17
10	A'	1052	1052	7.56	2.57	0.64	0.78
11	A'	938	938	8.27	4.74	0.62	0.77
12	A'	917	917	0.54	1.22	0.51	0.68
13	A'	862	862	25.15	7.25	0.17	0.29
14	A"	862	862	15.46	1.26	0.75	0.86
15	A"	842	842	0.15	0.10	0.75	0.86
16	A"	769	769	57.71	0.26	0.75	0.86
17	A"	628	628	1.43	0.20	0.75	0.86
18	A"	593	593	13.59	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.368
C2	0.619	-0.958
C3	0.000	1.126
N4	-0.690	-0.997
O5	-1.095	0.345
H6	2.147	0.696
H7	1.163	-1.888
H8	-0.182	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4189	1.3556	2.2702	2.2188	1.0741	2.2569	2.2384
C2	1.4189		2.1741	1.3099	2.1533	2.2511	1.0775	3.2446
C3	1.3556	2.1741		2.2322	1.3446	2.1897	3.2309	1.0755
N4	2.2702	1.3099	2.2322		1.4018	3.3034	2.0561	3.2231
O5	2.2188	2.1533	1.3446	1.4018		3.2606	3.1758	2.0546
H6	1.0741	2.2511	2.1897	3.3034	3.2606		2.7649	2.7653
H7	2.2569	1.0775	3.2309	2.0561	3.1758	2.7649		4.2906
H8	2.2384	3.2446	1.0755	3.2231	2.0546	2.7653	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.533	C1	C2	H7	128.878
C1	C3	O5	110.515	C1	C3	H8	133.740
C2	C1	C3	103.158	C2	C1	H6	128.572
C2	N4	O5	105.084	C3	C1	H6	128.270
C3	O5	N4	108.711	N4	C2	H7	118.589
O5	C3	H8	115.745

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	-0.068
2	C	-0.176
3	C	-0.077
4	N	-0.029
5	O	-0.079
6	H	0.146
7	H	0.141
8	H	0.142

	x	y	z	Total
	2.689	1.551	0.000	3.105
CHELPG
AIM
ESP

	x	y	z
x	6.597	-0.181	0.001
y	-0.181	7.145	0.000
z	0.001	0.000	3.767

<r²>	77.154
(<r²>)^1/2	8.784

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)