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	hartrees
Energy at 0K	-246.040469
Energy at 298.15K
HF Energy	-246.040469
Nuclear repulsion energy	163.232663

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'	3305	3161	0.15	120.80	0.09	0.17
2	A'	3280	3138	0.11	48.38	0.65	0.79
3	A'	3263	3121	0.90	87.77	0.36	0.53
4	A'	1630	1559	12.11	2.92	0.03	0.05
5	A'	1493	1428	33.89	43.47	0.17	0.29
6	A'	1425	1363	7.97	3.06	0.12	0.22
7	A'	1269	1214	7.73	16.88	0.09	0.17
8	A'	1178	1127	19.62	1.72	0.31	0.48
9	A'	1143	1093	9.52	14.96	0.10	0.18
10	A'	1052	1006	4.22	2.31	0.48	0.65
11	A'	952	911	29.45	3.77	0.20	0.33
12	A'	933	892	4.23	4.53	0.39	0.56
13	A'	931	890	8.31	0.43	0.11	0.19
14	A"	939	898	5.37	0.40	0.75	0.86
15	A"	907	868	0.17	0.60	0.75	0.86
16	A"	798	763	65.13	0.15	0.75	0.86
17	A"	661	632	1.63	0.18	0.75	0.86
18	A"	618	592	13.66	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.120	0.364
C2	0.610	-0.958
C3	0.000	1.117
N4	-0.691	-0.978
O5	-1.083	0.341
H6	2.143	0.691
H7	1.147	-1.892
H8	-0.178	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4174	1.3498	2.2542	2.2030	1.0739	2.2569	2.2309
C2	1.4174		2.1633	1.3011	2.1340	2.2516	1.0776	3.2343
C3	1.3498	2.1633		2.2063	1.3321	2.1851	3.2210	1.0762
N4	2.2542	1.3011	2.2063		1.3762	3.2889	2.0529	3.1981
O5	2.2030	2.1340	1.3321	1.3762		3.2447	3.1561	2.0482
H6	1.0739	2.2516	2.1851	3.2889	3.2447		2.7689	2.7567
H7	2.2569	1.0776	3.2210	2.0529	3.1561	2.7689		4.2813
H8	2.2309	3.2343	1.0762	3.1981	2.0482	2.7567	4.2813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.967	C1	C2	H7	129.021
C1	C3	O5	110.454	C1	C3	H8	133.417
C2	C1	C3	102.819	C2	C1	H6	128.808
C2	N4	O5	105.666	C3	C1	H6	128.372
C3	O5	N4	109.094	N4	C2	H7	119.012
O5	C3	H8	116.129

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.195
2	C	-0.118
3	C	-0.368
4	N	-0.449
5	O	-0.290
6	H	0.372
7	H	0.533
8	H	0.514

	x	y	z	Total
	2.571	1.534	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	7.018	-0.090	0.000
y	-0.090	7.612	0.000
z	0.000	0.000	4.496

<r²>	76.047
(<r²>)^1/2	8.720

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)