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	hartrees
Energy at 0K	-245.582468
Energy at 298.15K
HF Energy	-244.675273
Nuclear repulsion energy	162.912153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3109	0.18
2	A'	3303	3084	0.21
3	A'	3287	3069	1.22
4	A'	1649	1539	9.15
5	A'	1514	1414	29.72
6	A'	1435	1340	9.45
7	A'	1282	1197	7.44
8	A'	1200	1120	20.20
9	A'	1146	1070	8.58
10	A'	1058	988	3.28
11	A'	983	918	38.20
12	A'	941	878	4.79
13	A'	934	872	2.94
14	A"	936	874	5.96
15	A"	908	848	0.18
16	A"	805	751	58.85
17	A"	660	616	1.58
18	A"	617	576	13.74

Atom	x (Å)	y (Å)
C1	1.124	0.370
C2	0.613	-0.960
C3	0.000	1.119
N4	-0.690	-0.979
O5	-1.087	0.337
H6	2.145	0.699
H7	1.148	-1.894
H8	-0.182	2.178

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4245	1.3510	2.2606	2.2113	1.0729	2.2633	2.2312
C2	1.4245		2.1677	1.3034	2.1384	2.2585	1.0761	3.2376
C3	1.3510	2.1677		2.2088	1.3392	2.1856	3.2242	1.0747
N4	2.2606	1.3034	2.2088		1.3746	3.2948	2.0535	3.1978
O5	2.2113	2.1384	1.3392	1.3746		3.2523	3.1580	2.0514
H6	1.0729	2.2585	2.1856	3.2948	3.2523		2.7779	2.7576
H7	2.2633	1.0761	3.2242	2.0535	3.1580	2.7779		4.2838
H8	2.2312	3.2376	1.0747	3.1978	2.0514	2.7576	4.2838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.855	C1	C2	H7	129.141
C1	C3	O5	110.569	C1	C3	H8	133.476
C2	C1	C3	102.674	C2	C1	H6	128.923
C2	N4	O5	105.946	C3	C1	H6	128.402
C3	O5	N4	108.956	N4	C2	H7	119.004
O5	C3	H8	115.955

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)