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	hartrees
Energy at 0K	-245.320423
Energy at 298.15K
HF Energy	-244.585647
Nuclear repulsion energy	162.090895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3149	0.13
2	A'	3333	3129	0.13
3	A'	3314	3110	1.75
4	A'	1673	1570	6.98
5	A'	1538	1444	29.76
6	A'	1450	1361	8.87
7	A'	1296	1217	7.10
8	A'	1211	1137	18.94
9	A'	1157	1086	8.51
10	A'	1078	1012	3.45
11	A'	983	923	40.18
12	A'	943	885	5.43
13	A'	939	881	2.45
14	A"	885	831	9.05
15	A"	851	799	5.37
16	A"	781	733	48.42
17	A"	646	607	0.60
18	A"	603	566	17.34

Atom	x (Å)	y (Å)
C1	1.126	0.373
C2	0.618	-0.960
C3	0.000	1.126
N4	-0.692	-0.989
O5	-1.093	0.337
H6	2.153	0.702
H7	1.162	-1.895
H8	-0.191	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4271	1.3547	2.2717	2.2195	1.0787	2.2686	2.2431
C2	1.4271		2.1765	1.3102	2.1474	2.2628	1.0817	3.2518
C3	1.3547	2.1765		2.2258	1.3487	2.1948	3.2375	1.0797
N4	2.2717	1.3102	2.2258		1.3853	3.3098	2.0638	3.2176
O5	2.2195	2.1474	1.3487	1.3853		3.2670	3.1732	2.0607
H6	1.0787	2.2628	2.1948	3.3098	3.2670		2.7796	2.7761
H7	2.2686	1.0817	3.2375	2.0638	3.1732	2.7796		4.3026
H8	2.2431	3.2518	1.0797	3.2176	2.0607	2.7761	4.3026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.104	C1	C2	H7	128.934
C1	C3	O5	110.375	C1	C3	H8	133.954
C2	C1	C3	102.933	C2	C1	H6	128.588
C2	N4	O5	105.587	C3	C1	H6	128.479
C3	O5	N4	109.000	N4	C2	H7	118.961
O5	C3	H8	115.671

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)