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	hartrees
Energy at 0K	-245.551356
Energy at 298.15K
HF Energy	-244.664471
Nuclear repulsion energy	162.353109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3161	0.11
2	A'	3312	3138	0.14
3	A'	3293	3120	1.28
4	A'	1641	1555	10.58
5	A'	1504	1425	31.76
6	A'	1430	1355	10.00
7	A'	1283	1215	6.54
8	A'	1191	1129	23.98
9	A'	1137	1077	11.36
10	A'	1060	1004	4.28
11	A'	952	902	21.45
12	A'	928	880	2.35
13	A'	924	876	17.83
14	A"	838	794	17.62
15	A"	827	783	13.76
16	A"	748	709	36.75
17	A"	611	578	0.39
18	A"	573	543	16.84

Atom	x (Å)	y (Å)
C1	1.125	0.373
C2	0.616	-0.959
C3	0.000	1.122
N4	-0.688	-0.990
O5	-1.093	0.340
H6	2.147	0.702
H7	1.158	-1.890
H8	-0.186	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4263	1.3512	2.2685	2.2178	1.0741	2.2637	2.2332
C2	1.4263		2.1704	1.3044	2.1463	2.2591	1.0773	3.2414
C3	1.3512	2.1704		2.2218	1.3441	2.1882	3.2271	1.0756
N4	2.2685	1.3044	2.2218		1.3903	3.3020	2.0536	3.2115
O5	2.2178	2.1463	1.3441	1.3903		3.2604	3.1683	2.0531
H6	1.0741	2.2591	2.1882	3.3020	3.2604		2.7742	2.7630
H7	2.2637	1.0773	3.2271	2.0536	3.1683	2.7742		4.2877
H8	2.2332	3.2414	1.0756	3.2115	2.0531	2.7630	4.2877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.276	C1	C2	H7	128.892
C1	C3	O5	110.744	C1	C3	H8	133.607
C2	C1	C3	102.754	C2	C1	H6	128.698
C2	N4	O5	105.549	C3	C1	H6	128.548
C3	O5	N4	108.678	N4	C2	H7	118.831
O5	C3	H8	115.650

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)