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	hartrees
Energy at 0K	-245.462751
Energy at 298.15K
HF Energy	-244.664247
Nuclear repulsion energy	162.236888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3184	0.09
2	A'	3312	3161	0.12
3	A'	3292	3142	1.34
4	A'	1639	1565	10.57
5	A'	1503	1434	31.76
6	A'	1428	1363	9.94
7	A'	1281	1222	6.45
8	A'	1190	1135	24.03
9	A'	1136	1084	11.38
10	A'	1059	1011	4.37
11	A'	950	907	20.11
12	A'	926	884	1.07
13	A'	922	880	20.17
14	A"	833	795	19.16
15	A"	822	784	13.54
16	A"	744	710	35.29
17	A"	608	580	0.34
18	A"	570	544	17.08

Atom	x (Å)	y (Å)
C1	1.125	0.374
C2	0.616	-0.960
C3	0.000	1.123
N4	-0.689	-0.991
O5	-1.094	0.340
H6	2.149	0.702
H7	1.159	-1.891
H8	-0.186	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4272	1.3521	2.2702	2.2194	1.0748	2.2652	2.2348
C2	1.4272		2.1719	1.3053	2.1478	2.2605	1.0780	3.2436
C3	1.3521	2.1719		2.2236	1.3451	2.1896	3.2293	1.0763
N4	2.2702	1.3053	2.2236		1.3915	3.3043	2.0549	3.2138
O5	2.2194	2.1478	1.3451	1.3915		3.2626	3.1704	2.0544
H6	1.0748	2.2605	2.1896	3.3043	3.2626		2.7760	2.7650
H7	2.2652	1.0780	3.2293	2.0549	3.1704	2.7760		4.2906
H8	2.2348	3.2436	1.0763	3.2138	2.0544	2.7650	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.287	C1	C2	H7	128.892
C1	C3	O5	110.740	C1	C3	H8	133.620
C2	C1	C3	102.758	C2	C1	H6	128.698
C2	N4	O5	105.536	C3	C1	H6	128.544
C3	O5	N4	108.678	N4	C2	H7	118.821
O5	C3	H8	115.640

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/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/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)