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	hartrees
Energy at 0K	-245.646662
Energy at 298.15K
HF Energy	-244.681604
Nuclear repulsion energy	161.657890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3299	3299
2	A'	3274	3274
3	A'	3255	3255
4	A'	1594	1594
5	A'	1466	1466
6	A'	1399	1399
7	A'	1245	1245
8	A'	1159	1159
9	A'	1119	1119
10	A'	1044	1044
11	A'	932	932
12	A'	909	909
13	A'	879	879
14	A"	899	899
15	A"	867	867
16	A"	783	783
17	A"	635	635
18	A"	598	598

Atom	x (Å)	y (Å)
C1	1.130	0.370
C2	0.620	-0.962
C3	0.000	1.127
N4	-0.693	-0.995
O5	-1.097	0.346
H6	2.153	0.699
H7	1.160	-1.896
H8	-0.181	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4265	1.3596	2.2772	2.2272	1.0753	2.2661	2.2415
C2	1.4265		2.1789	1.3132	2.1588	2.2610	1.0788	3.2509
C3	1.3596	2.1789		2.2321	1.3468	2.1954	3.2376	1.0771
N4	2.2772	1.3132	2.2321		1.4007	3.3125	2.0606	3.2245
O5	2.2272	2.1588	1.3468	1.4007		3.2699	3.1817	2.0579
H6	1.0753	2.2610	2.1954	3.3125	3.2699		2.7786	2.7689
H7	2.2661	1.0788	3.2376	2.0606	3.1817	2.7786		4.2989
H8	2.2415	3.2509	1.0771	3.2245	2.0579	2.7689	4.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.379	C1	C2	H7	128.988
C1	C3	O5	110.759	C1	C3	H8	133.484
C2	C1	C3	102.872	C2	C1	H6	128.772
C2	N4	O5	105.346	C3	C1	H6	128.356
C3	O5	N4	108.645	N4	C2	H7	118.633
O5	C3	H8	115.757

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)