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	hartrees
Energy at 0K	-246.146822
Energy at 298.15K
HF Energy	-246.146822
Nuclear repulsion energy	162.417794

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'	3279	3177	0.05	122.24	0.10	0.18
2	A'	3256	3155	0.14	57.13	0.63	0.77
3	A'	3233	3133	0.78	88.45	0.35	0.52
4	A'	1597	1548	10.95	3.45	0.02	0.03
5	A'	1460	1414	30.85	41.38	0.19	0.32
6	A'	1404	1360	6.70	3.48	0.08	0.15
7	A'	1252	1213	5.70	16.61	0.08	0.15
8	A'	1152	1116	21.76	5.29	0.24	0.39
9	A'	1120	1085	10.79	12.28	0.08	0.14
10	A'	1044	1011	6.42	2.21	0.52	0.69
11	A'	937	908	11.09	2.46	0.70	0.82
12	A'	921	893	1.51	0.67	0.59	0.74
13	A'	875	847	23.82	6.18	0.13	0.23
14	A"	924	895	5.10	0.32	0.75	0.86
15	A"	888	860	0.18	0.69	0.75	0.86
16	A"	786	762	62.11	0.15	0.75	0.86
17	A"	650	630	2.46	0.15	0.75	0.86
18	A"	610	591	12.68	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.615	-0.960
C3	0.000	1.124
N4	-0.689	-0.990
O5	-1.090	0.345
H6	2.145	0.693
H7	1.159	-1.891
H8	-0.176	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4203	1.3535	2.2629	2.2119	1.0738	2.2576	2.2341
C2	1.4203		2.1730	1.3043	2.1472	2.2525	1.0778	3.2433
C3	1.3535	2.1730		2.2239	1.3397	2.1876	3.2297	1.0758
N4	2.2629	1.3043	2.2239		1.3946	3.2962	2.0555	3.2171
O5	2.2119	2.1472	1.3397	1.3946		3.2535	3.1712	2.0548
H6	1.0738	2.2525	2.1876	3.2962	3.2535		2.7653	2.7589
H7	2.2576	1.0778	3.2297	2.0555	3.1712	2.7653		4.2889
H8	2.2341	3.2433	1.0758	3.2171	2.0548	2.7589	4.2889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.243	C1	C2	H7	128.776
C1	C3	O5	110.429	C1	C3	H8	133.427
C2	C1	C3	103.116	C2	C1	H6	128.603
C2	N4	O5	105.377	C3	C1	H6	128.281
C3	O5	N4	108.835	N4	C2	H7	118.981
O5	C3	H8	116.144

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.698
2	C	-0.070
3	C	-0.086
4	N	-0.290
5	O	-0.498
6	H	0.501
7	H	0.541
8	H	0.600

	x	y	z	Total
	2.615	1.507	0.000	3.018
CHELPG
AIM
ESP

	x	y	z
x	7.142	-0.085	0.000
y	-0.085	7.818	0.000
z	0.000	0.000	4.533

<r²>	76.815
(<r²>)^1/2	8.764

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)