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	hartrees
Energy at 0K	-245.213528
Energy at 298.15K
HF Energy	-244.587609
Nuclear repulsion energy	163.228023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3167	0.20
2	A'	3398	3146	0.09
3	A'	3378	3128	2.26
4	A'	1724	1596	10.53
5	A'	1580	1462	39.24
6	A'	1492	1381	11.82
7	A'	1334	1235	8.96
8	A'	1242	1150	18.96
9	A'	1190	1102	10.25
10	A'	1102	1021	2.19
11	A'	1008	933	45.99
12	A'	969	897	5.33
13	A'	962	890	2.53
14	A"	955	884	5.94
15	A"	935	865	1.51
16	A"	826	765	53.53
17	A"	673	623	1.84
18	A"	627	581	18.80

Atom	x (Å)	y (Å)
C1	1.121	0.370
C2	0.609	-0.957
C3	0.000	1.118
N4	-0.689	-0.980
O5	-1.083	0.337
H6	2.143	0.695
H7	1.148	-1.889
H8	-0.185	2.176

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4224	1.3474	2.2576	2.2041	1.0733	2.2590	2.2289
C2	1.4224		2.1628	1.2982	2.1307	2.2551	1.0764	3.2328
C3	1.3474	2.1628		2.2081	1.3353	2.1847	3.2187	1.0745
N4	2.2576	1.2982	2.2081		1.3749	3.2907	2.0497	3.1964
O5	2.2041	2.1307	1.3353	1.3749		3.2465	3.1520	2.0469
H6	1.0733	2.2551	2.1847	3.2907	3.2465		2.7693	2.7596
H7	2.2590	1.0764	3.2187	2.0497	3.1520	2.7693		4.2784
H8	2.2289	3.2328	1.0745	3.1964	2.0469	2.7596	4.2784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.076	C1	C2	H7	128.864
C1	C3	O5	110.492	C1	C3	H8	133.635
C2	C1	C3	102.646	C2	C1	H6	128.726
C2	N4	O5	105.670	C3	C1	H6	128.628
C3	O5	N4	109.116	N4	C2	H7	119.060
O5	C3	H8	115.873

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)