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	hartrees
Energy at 0K	-245.415899
Energy at 298.15K
HF Energy	-244.619850
Nuclear repulsion energy	160.873541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3312	0.05
2	A'	3288	3288	0.10
3	A'	3270	3270	1.20
4	A'	1618	1618	11.47
5	A'	1494	1494	34.42
6	A'	1403	1403	7.68
7	A'	1249	1249	6.26
8	A'	1156	1156	20.97
9	A'	1115	1115	8.75
10	A'	1044	1044	5.67
11	A'	930	930	16.53
12	A'	912	912	0.41
13	A'	898	898	22.56
14	A"	908	908	6.34
15	A"	876	876	0.35
16	A"	777	777	59.95
17	A"	634	634	2.06
18	A"	595	595	13.08

Atom	x (Å)	y (Å)
C1	1.137	0.373
C2	0.620	-0.971
C3	0.000	1.133
N4	-0.698	-0.995
O5	-1.100	0.346
H6	2.171	0.705
H7	1.163	-1.915
H8	-0.183	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4397	1.3678	2.2886	2.2374	1.0861	2.2877	2.2585
C2	1.4397		2.1934	1.3178	2.1660	2.2837	1.0890	3.2759
C3	1.3678	2.1934		2.2399	1.3532	2.2127	3.2623	1.0874
N4	2.2886	1.3178	2.2399		1.3999	3.3349	2.0754	3.2414
O5	2.2374	2.1660	1.3532	1.3999		3.2909	3.1985	2.0733
H6	1.0861	2.2837	2.2127	3.3349	3.2909		2.8074	2.7914
H7	2.2877	1.0890	3.2623	2.0754	3.1985	2.8074		4.3343
H8	2.2585	3.2759	1.0874	3.2414	2.0733	2.7914	4.3343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.113	C1	C2	H7	129.041
C1	C3	O5	110.623	C1	C3	H8	133.488
C2	C1	C3	102.725	C2	C1	H6	128.881
C2	N4	O5	105.648	C3	C1	H6	128.394
C3	O5	N4	108.889	N4	C2	H7	118.846
O5	C3	H8	115.889

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)