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	hartrees
Energy at 0K	-245.442582
Energy at 298.15K
HF Energy	-244.643611
Nuclear repulsion energy	162.127800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3318	0.07
2	A'	3294	3294	0.09
3	A'	3275	3275	1.62
4	A'	1635	1635	8.89
5	A'	1502	1502	32.12
6	A'	1421	1421	9.65
7	A'	1269	1269	7.76
8	A'	1182	1182	21.25
9	A'	1136	1136	9.15
10	A'	1054	1054	3.54
11	A'	958	958	34.25
12	A'	931	931	5.52
13	A'	926	926	2.26
14	A"	900	900	7.60
15	A"	886	886	0.06
16	A"	792	792	55.21
17	A"	640	640	1.62
18	A"	602	602	15.71

Atom	x (Å)	y (Å)
C1	1.131	0.372
C2	0.614	-0.964
C3	0.000	1.124
N4	-0.695	-0.985
O5	-1.091	0.340
H6	2.158	0.700
H7	1.150	-1.904
H8	-0.186	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4327	1.3584	2.2744	2.2217	1.0784	2.2757	2.2439
C2	1.4327		2.1771	1.3089	2.1463	2.2704	1.0820	3.2527
C3	1.3584	2.1771		2.2205	1.3435	2.1995	3.2395	1.0802
N4	2.2744	1.3089	2.2205		1.3823	3.3132	2.0618	3.2135
O5	2.2217	2.1463	1.3435	1.3823		3.2686	3.1714	2.0579
H6	1.0784	2.2704	2.1995	3.3132	3.2686		2.7919	2.7770
H7	2.2757	1.0820	3.2395	2.0618	3.1714	2.7919		4.3051
H8	2.2439	3.2527	1.0802	3.2135	2.0579	2.7770	4.3051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.039	C1	C2	H7	129.109
C1	C3	O5	110.625	C1	C3	H8	133.573
C2	C1	C3	102.493	C2	C1	H6	128.868
C2	N4	O5	105.749	C3	C1	H6	128.639
C3	O5	N4	109.094	N4	C2	H7	118.853
O5	C3	H8	115.802

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)