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	hartrees
Energy at 0K	-245.242046
Energy at 298.15K
HF Energy	-244.608038
Nuclear repulsion energy	163.093117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3157	0.36
2	A'	3391	3133	0.26
3	A'	3373	3117	1.42
4	A'	1711	1581	11.49
5	A'	1573	1453	37.93
6	A'	1477	1365	11.56
7	A'	1316	1216	11.91
8	A'	1230	1137	18.34
9	A'	1180	1091	10.42
10	A'	1079	997	2.00
11	A'	1015	938	46.59
12	A'	967	893	5.46
13	A'	958	885	1.63
14	A"	968	894	5.10
15	A"	948	876	0.00
16	A"	830	767	52.21
17	A"	678	626	1.63
18	A"	633	585	16.77

Atom	x (Å)	y (Å)
C1	1.128	0.367
C2	0.605	-0.964
C3	0.000	1.118
N4	-0.696	-0.971
O5	-1.080	0.338
H6	2.157	0.695
H7	1.137	-1.908
H8	-0.182	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4299	1.3554	2.2623	2.2088	1.0801	2.2746	2.2407
C2	1.4299		2.1677	1.3012	2.1295	2.2720	1.0835	3.2449
C3	1.3554	2.1677		2.2015	1.3321	2.1984	3.2320	1.0819
N4	2.2623	1.3012	2.2015		1.3640	3.3043	2.0586	3.1965
O5	2.2088	2.1295	1.3321	1.3640		3.2572	3.1558	2.0528
H6	1.0801	2.2720	2.1984	3.3043	3.2572		2.7959	2.7733
H7	2.2746	1.0835	3.2320	2.0586	3.1558	2.7959		4.2993
H8	2.2407	3.2449	1.0819	3.1965	2.0528	2.7733	4.2993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.778	C1	C2	H7	129.133
C1	C3	O5	110.537	C1	C3	H8	133.340
C2	C1	C3	102.170	C2	C1	H6	129.170
C2	N4	O5	106.046	C3	C1	H6	128.661
C3	O5	N4	109.469	N4	C2	H7	119.089
O5	C3	H8	116.123

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CID/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: CID/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)