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	hartrees
Energy at 0K	-245.414502
Energy at 298.15K
HF Energy	-244.617816
Nuclear repulsion energy	160.650670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3209	0.04
2	A'	3288	3185	0.09
3	A'	3268	3166	1.27
4	A'	1615	1564	12.36
5	A'	1492	1446	36.18
6	A'	1397	1354	8.16
7	A'	1244	1205	5.73
8	A'	1151	1115	21.29
9	A'	1106	1072	8.89
10	A'	1041	1009	6.01
11	A'	924	895	12.61
12	A'	906	877	1.24
13	A'	882	854	23.61
14	A"	892	864	8.25
15	A"	863	836	2.01
16	A"	766	742	55.91
17	A"	629	609	2.50
18	A"	590	572	14.01

Atom	x (Å)	y (Å)
C1	1.137	0.374
C2	0.621	-0.970
C3	0.000	1.135
N4	-0.697	-0.999
O5	-1.103	0.346
H6	2.172	0.707
H7	1.167	-1.914
H8	-0.184	2.207

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4400	1.3680	2.2913	2.2404	1.0871	2.2884	2.2599
C2	1.4400		2.1946	1.3182	2.1689	2.2843	1.0904	3.2781
C3	1.3680	2.1946		2.2450	1.3562	2.2138	3.2644	1.0885
N4	2.2913	1.3182	2.2450		1.4051	3.3380	2.0761	3.2476
O5	2.2404	2.1689	1.3562	1.4051		3.2950	3.2030	2.0762
H6	1.0871	2.2843	2.2138	3.3380	3.2950		2.8071	2.7936
H7	2.2884	1.0904	3.2644	2.0761	3.2030	2.8071		4.3374
H8	2.2599	3.2781	1.0885	3.2476	2.0762	2.7936	4.3374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.272	C1	C2	H7	128.960
C1	C3	O5	110.653	C1	C3	H8	133.520
C2	C1	C3	102.773	C2	C1	H6	128.825
C2	N4	O5	105.536	C3	C1	H6	128.402
C3	O5	N4	108.767	N4	C2	H7	118.768
O5	C3	H8	115.827

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)