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	hartrees
Energy at 0K	-245.452899
Energy at 298.15K
HF Energy	-244.665063
Nuclear repulsion energy	162.722762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3146	0.17
2	A'	3340	3124	0.28
3	A'	3322	3107	1.27
4	A'	1654	1547	8.93
5	A'	1517	1419	29.66
6	A'	1442	1348	8.86
7	A'	1293	1210	6.75
8	A'	1208	1130	22.66
9	A'	1151	1076	10.64
10	A'	1066	997	3.61
11	A'	983	919	41.19
12	A'	947	885	5.32
13	A'	939	878	1.46
14	A"	830	776	16.95
15	A"	818	765	22.09
16	A"	746	698	32.65
17	A"	614	575	0.00
18	A"	573	536	15.68

Atom	x (Å)	y (Å)
C1	1.124	0.372
C2	0.614	-0.960
C3	0.000	1.121
N4	-0.690	-0.983
O5	-1.089	0.337
H6	2.145	0.700
H7	1.152	-1.891
H8	-0.187	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4254	1.3510	2.2636	2.2130	1.0728	2.2631	2.2328
C2	1.4254		2.1695	1.3040	2.1401	2.2578	1.0759	3.2392
C3	1.3510	2.1695		2.2143	1.3420	2.1865	3.2253	1.0743
N4	2.2636	1.3040	2.2143		1.3787	3.2968	2.0535	3.2018
O5	2.2130	2.1401	1.3420	1.3787		3.2545	3.1599	2.0514
H6	1.0728	2.2578	2.1865	3.2968	3.2545		2.7749	2.7619
H7	2.2631	1.0759	3.2253	2.0535	3.1599	2.7749		4.2850
H8	2.2328	3.2392	1.0743	3.2018	2.0514	2.7619	4.2850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.986	C1	C2	H7	129.053
C1	C3	O5	110.522	C1	C3	H8	133.716
C2	C1	C3	102.746	C2	C1	H6	128.762
C2	N4	O5	105.798	C3	C1	H6	128.492
C3	O5	N4	108.947	N4	C2	H7	118.961
O5	C3	H8	115.762

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)