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	hartrees
Energy at 0K	-245.458614
Energy at 298.15K
HF Energy	-244.635098
Nuclear repulsion energy	161.210342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3276	3154
2	A'	3253	3132
3	A'	3234	3114
4	A'	1592	1533
5	A'	1466	1411
6	A'	1397	1345
7	A'	1241	1195
8	A'	1156	1113
9	A'	1117	1075
10	A'	1045	1006
11	A'	928	893
12	A'	909	875
13	A'	886	853
14	A"	852	821
15	A"	831	800
16	A"	762	734
17	A"	625	602
18	A"	590	568

Atom	x (Å)	y (Å)
C1	1.136	0.371
C2	0.620	-0.966
C3	0.000	1.130
N4	-0.698	-0.994
O5	-1.098	0.345
H6	2.167	0.700
H7	1.159	-1.908
H8	-0.189	2.197

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4331	1.3656	2.2862	2.2341	1.0823	2.2795	2.2553
C2	1.4331		2.1854	1.3182	2.1613	2.2732	1.0856	3.2643
C3	1.3656	2.1854		2.2358	1.3497	2.2091	3.2515	1.0835
N4	2.2862	1.3182	2.2358		1.3982	3.3282	2.0697	3.2314
O5	2.2341	2.1613	1.3497	1.3982		3.2843	3.1896	2.0627
H6	1.0823	2.2732	2.2091	3.3282	3.2843		2.7958	2.7911
H7	2.2795	1.0856	3.2515	2.0697	3.1896	2.7958		4.3204
H8	2.2553	3.2643	1.0835	3.2314	2.0627	2.7911	4.3204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.328	C1	C2	H7	129.128
C1	C3	O5	110.725	C1	C3	H8	133.774
C2	C1	C3	102.648	C2	C1	H6	128.758
C2	N4	O5	105.400	C3	C1	H6	128.594
C3	O5	N4	108.899	N4	C2	H7	118.544
O5	C3	H8	115.502

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD(T)/6-311G*

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: QCISD(T)/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)