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	hartrees
Energy at 0K	-245.350685
Energy at 298.15K
HF Energy	-244.585017
Nuclear repulsion energy	161.777962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3158	0.11
2	A'	3303	3138	0.06
3	A'	3283	3118	2.03
4	A'	1659	1576	8.17
5	A'	1525	1449	32.59
6	A'	1438	1366	9.55
7	A'	1284	1219	6.80
8	A'	1194	1134	20.45
9	A'	1145	1087	8.45
10	A'	1072	1018	4.13
11	A'	949	901	22.39
12	A'	930	883	0.08
13	A'	924	878	19.30
14	A"	893	849	7.38
15	A"	861	818	3.84
16	A"	782	743	48.02
17	A"	642	609	1.48
18	A"	600	570	17.74

Atom	x (Å)	y (Å)
C1	1.126	0.374
C2	0.619	-0.960
C3	0.000	1.127
N4	-0.691	-0.995
O5	-1.097	0.340
H6	2.156	0.702
H7	1.168	-1.895
H8	-0.188	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4270	1.3551	2.2752	2.2233	1.0806	2.2687	2.2440
C2	1.4270		2.1769	1.3106	2.1531	2.2637	1.0837	3.2540
C3	1.3551	2.1769		2.2318	1.3495	2.1973	3.2394	1.0817
N4	2.2752	1.3106	2.2318		1.3960	3.3144	2.0649	3.2267
O5	2.2233	2.1531	1.3495	1.3960		3.2726	3.1818	2.0623
H6	1.0806	2.2637	2.1973	3.3144	3.2726		2.7783	2.7778
H7	2.2687	1.0837	3.2394	2.0649	3.1818	2.7783		4.3059
H8	2.2440	3.2540	1.0817	3.2267	2.0623	2.7778	4.3059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.359	C1	C2	H7	128.760
C1	C3	O5	110.585	C1	C3	H8	133.804
C2	C1	C3	102.949	C2	C1	H6	128.514
C2	N4	O5	105.361	C3	C1	H6	128.537
C3	O5	N4	108.747	N4	C2	H7	118.881
O5	C3	H8	115.611

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)