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	hartrees
Energy at 0K	-243.737777
Energy at 298.15K
HF Energy	-243.203535
Nuclear repulsion energy	157.183937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3161	0.32
2	A'	3262	3135	0.07
3	A'	3240	3114	1.62
4	A'	1563	1502	9.04
5	A'	1394	1340	23.98
6	A'	1371	1318	6.27
7	A'	1232	1184	5.88
8	A'	1159	1114	12.97
9	A'	1033	993	3.52
10	A'	995	957	11.30
11	A'	931	895	5.68
12	A'	889	854	0.67
13	A'	799	768	15.33
14	A"	896	861	6.73
15	A"	882	847	0.90
16	A"	778	748	65.42
17	A"	621	597	10.92
18	A"	563	541	9.64

Atom	x (Å)	y (Å)
C1	1.131	0.403
C2	0.652	-0.967
C3	0.000	1.162
N4	-0.675	-1.071
O5	-1.150	0.353
H6	2.159	0.735
H7	1.247	-1.872
H8	-0.178	2.227

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4509	1.3623	2.3311	2.2822	1.0800	2.2772	2.2459
C2	1.4509		2.2263	1.3312	2.2342	2.2731	1.0828	3.3005
C3	1.3623	2.2263		2.3325	1.4061	2.2004	3.2796	1.0806
N4	2.3311	1.3312	2.3325		1.5015	3.3604	2.0820	3.3359
O5	2.2822	2.2342	1.4061	1.5015		3.3311	3.2706	2.1117
H6	1.0800	2.2731	2.2004	3.3604	3.3311		2.7617	2.7724
H7	2.2772	1.0828	3.2796	2.0820	3.2706	2.7617		4.3397
H8	2.2459	3.3005	1.0806	3.3359	2.1117	2.7724	4.3397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.769	C1	C2	H7	127.394
C1	C3	O5	111.037	C1	C3	H8	133.332
C2	C1	C3	104.580	C2	C1	H6	127.220
C2	N4	O5	103.972	C3	C1	H6	128.200
C3	O5	N4	106.642	N4	C2	H7	118.837
O5	C3	H8	115.630

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)