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	hartrees
Energy at 0K	-244.908838
Energy at 298.15K
HF Energy	-244.462235
Nuclear repulsion energy	159.718371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3179	0.29
2	A'	3370	3152	0.33
3	A'	3356	3138	1.40
4	A'	1661	1554	8.50
5	A'	1520	1421	26.82
6	A'	1437	1344	9.02
7	A'	1302	1218	8.13
8	A'	1200	1122	16.60
9	A'	1105	1033	5.70
10	A'	1082	1012	16.82
11	A'	968	905	7.30
12	A'	945	883	1.30
13	A'	849	794	31.01
14	A"	927	867	9.89
15	A"	915	856	1.22
16	A"	812	759	67.34
17	A"	648	606	5.53
18	A"	601	562	16.02

Atom	x (Å)	y (Å)
C1	1.122	0.388
C2	0.634	-0.968
C3	0.000	1.153
N4	-0.682	-1.030
O5	-1.116	0.342
H6	2.148	0.711
H7	1.202	-1.883
H8	-0.186	2.212

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4409	1.3582	2.2944	2.2390	1.0759	2.2724	2.2449
C2	1.4409		2.2136	1.3174	2.1864	2.2609	1.0773	3.2840
C3	1.3582	2.2136		2.2869	1.3797	2.1935	3.2655	1.0752
N4	2.2944	1.3174	2.2869		1.4392	3.3228	2.0683	3.2795
O5	2.2390	2.1864	1.3797	1.4392		3.2855	3.2137	2.0883
H6	1.0759	2.2609	2.1935	3.3228	3.2855		2.7612	2.7756
H7	2.2724	1.0773	3.2655	2.0683	3.2137	2.7612		4.3241
H8	2.2449	3.2840	1.0752	3.2795	2.0883	2.7756	4.3241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.497	C1	C2	H7	128.366
C1	C3	O5	109.721	C1	C3	H8	134.266
C2	C1	C3	104.487	C2	C1	H6	127.274
C2	N4	O5	104.876	C3	C1	H6	128.239
C3	O5	N4	108.419	N4	C2	H7	119.137
O5	C3	H8	116.013

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)