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	hartrees
Energy at 0K	-243.654493
Energy at 298.15K
HF Energy	-243.208862
Nuclear repulsion energy	159.353848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3158	0.84
2	A'	3366	3132	0.37
3	A'	3346	3114	1.51
4	A'	1636	1523	10.17
5	A'	1469	1367	20.89
6	A'	1431	1332	10.12
7	A'	1292	1203	6.62
8	A'	1204	1120	14.57
9	A'	1082	1007	7.91
10	A'	1062	988	11.68
11	A'	978	910	6.96
12	A'	939	874	0.11
13	A'	891	829	24.94
14	A"	967	900	2.34
15	A"	946	880	4.11
16	A"	831	773	72.59
17	A"	658	613	9.52
18	A"	600	558	12.14

Atom	x (Å)	y (Å)
C1	1.121	0.395
C2	0.638	-0.964
C3	0.000	1.149
N4	-0.674	-1.044
O5	-1.127	0.346
H6	2.142	0.721
H7	1.219	-1.867
H8	-0.175	2.208

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4418	1.3515	2.3007	2.2489	1.0721	2.2642	2.2287
C2	1.4418		2.2069	1.3144	2.1973	2.2591	1.0746	3.2736
C3	1.3515	2.2069		2.2944	1.3843	2.1846	3.2535	1.0727
N4	2.3007	1.3144	2.2944		1.4614	3.3241	2.0645	3.2895
O5	2.2489	2.1973	1.3843	1.4614		3.2910	3.2250	2.0912
H6	1.0721	2.2591	2.1846	3.3241	3.2910		2.7487	2.7530
H7	2.2642	1.0746	3.2535	2.0645	3.2250	2.7487		4.3068
H8	2.2287	3.2736	1.0727	3.2895	2.0912	2.7530	4.3068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.102	C1	C2	H7	127.658
C1	C3	O5	110.571	C1	C3	H8	133.339
C2	C1	C3	104.340	C2	C1	H6	127.348
C2	N4	O5	104.548	C3	C1	H6	128.311
C3	O5	N4	107.439	N4	C2	H7	119.241
O5	C3	H8	116.089

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)