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	hartrees
Energy at 0K	-245.580369
Energy at 298.15K
HF Energy	-244.672527
Nuclear repulsion energy	163.077009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3135	0.28
2	A'	3299	3111	0.38
3	A'	3282	3095	0.83
4	A'	1645	1551	10.28
5	A'	1510	1424	31.27
6	A'	1435	1353	9.17
7	A'	1283	1210	7.49
8	A'	1202	1134	18.88
9	A'	1146	1081	9.08
10	A'	1058	998	2.66
11	A'	993	937	41.23
12	A'	942	888	5.20
13	A'	936	882	1.75
14	A"	931	878	6.68
15	A"	903	851	0.06
16	A"	797	752	60.01
17	A"	658	621	1.06
18	A"	617	582	13.05

Atom	x (Å)	y (Å)
C1	1.124	0.368
C2	0.611	-0.961
C3	0.000	1.119
N4	-0.692	-0.976
O5	-1.084	0.337
H6	2.146	0.698
H7	1.144	-1.897
H8	-0.184	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4247	1.3511	2.2587	2.2076	1.0742	2.2658	2.2336
C2	1.4247		2.1676	1.3025	2.1345	2.2601	1.0776	3.2391
C3	1.3511	2.1676		2.2060	1.3365	2.1868	3.2259	1.0761
N4	2.2587	1.3025	2.2060		1.3701	3.2943	2.0537	3.1955
O5	2.2076	2.1345	1.3365	1.3701		3.2499	3.1551	2.0501
H6	1.0742	2.2601	2.1868	3.2943	3.2499		2.7820	2.7611
H7	2.2658	1.0776	3.2259	2.0537	3.1551	2.7820		4.2874
H8	2.2336	3.2391	1.0761	3.1955	2.0501	2.7611	4.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.752	C1	C2	H7	129.264
C1	C3	O5	110.447	C1	C3	H8	133.602
C2	C1	C3	102.651	C2	C1	H6	128.955
C2	N4	O5	105.977	C3	C1	H6	128.394
C3	O5	N4	109.172	N4	C2	H7	118.984
O5	C3	H8	115.951

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)