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	hartrees
Energy at 0K	-245.713877
Energy at 298.15K
HF Energy	-244.673963
Nuclear repulsion energy	162.326854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3320	3181
2	A'	3289	3151
3	A'	3275	3138
4	A'	1610	1542
5	A'	1481	1419
6	A'	1413	1353
7	A'	1257	1204
8	A'	1172	1122
9	A'	1130	1082
10	A'	1051	1007
11	A'	934	894
12	A'	916	877
13	A'	894	856
14	A"	932	893
15	A"	892	855
16	A"	799	766
17	A"	646	619
18	A"	609	583

Atom	x (Å)	y (Å)
C1	1.126	0.368
C2	0.617	-0.958
C3	0.000	1.122
N4	-0.691	-0.990
O5	-1.093	0.344
H6	2.144	0.695
H7	1.158	-1.885
H8	-0.177	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4206	1.3548	2.2684	2.2192	1.0699	2.2536	2.2306
C2	1.4206		2.1700	1.3089	2.1498	2.2507	1.0732	3.2364
C3	1.3548	2.1700		2.2223	1.3421	2.1865	3.2225	1.0718
N4	2.2684	1.3089	2.2223		1.3930	3.2985	2.0547	3.2107
O5	2.2192	2.1498	1.3421	1.3930		3.2568	3.1682	2.0517
H6	1.0699	2.2507	2.1865	3.2985	3.2568		2.7623	2.7549
H7	2.2536	1.0732	3.2225	2.0547	3.1682	2.7623		4.2779
H8	2.2306	3.2364	1.0718	3.2107	2.0517	2.7549	4.2779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.357	C1	C2	H7	128.761
C1	C3	O5	110.744	C1	C3	H8	133.296
C2	C1	C3	102.841	C2	C1	H6	128.765
C2	N4	O5	105.393	C3	C1	H6	128.395
C3	O5	N4	108.665	N4	C2	H7	118.881
O5	C3	H8	115.960

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)