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	hartrees
Energy at 0K	-245.600319
Energy at 298.15K
HF Energy	-244.683657
Nuclear repulsion energy	162.436833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3323	0.18
2	A'	3297	3297	0.15
3	A'	3279	3279	1.08
4	A'	1636	1636	11.41
5	A'	1503	1503	34.44
6	A'	1422	1422	10.32
7	A'	1273	1273	6.70
8	A'	1180	1180	22.70
9	A'	1133	1133	9.26
10	A'	1054	1054	4.35
11	A'	945	945	18.58
12	A'	924	924	0.14
13	A'	918	918	20.81
14	A"	931	931	5.93
15	A"	902	902	0.19
16	A"	801	801	60.07
17	A"	648	648	2.68
18	A"	607	607	13.10

Atom	x (Å)	y (Å)
C1	1.125	0.371
C2	0.614	-0.960
C3	0.000	1.121
N4	-0.689	-0.988
O5	-1.092	0.341
H6	2.147	0.700
H7	1.154	-1.892
H8	-0.181	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4263	1.3523	2.2671	2.2171	1.0733	2.2638	2.2323
C2	1.4263		2.1705	1.3038	2.1459	2.2597	1.0769	3.2408
C3	1.3523	2.1705		2.2190	1.3416	2.1878	3.2270	1.0753
N4	2.2671	1.3038	2.2190		1.3890	3.3005	2.0529	3.2096
O5	2.2171	2.1459	1.3416	1.3890		3.2584	3.1673	2.0527
H6	1.0733	2.2597	2.1878	3.3005	3.2584		2.7762	2.7594
H7	2.2638	1.0769	3.2270	2.0529	3.1673	2.7762		4.2868
H8	2.2323	3.2408	1.0753	3.2096	2.0527	2.7594	4.2868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.206	C1	C2	H7	128.943
C1	C3	O5	110.770	C1	C3	H8	133.394
C2	C1	C3	102.693	C2	C1	H6	128.836
C2	N4	O5	105.631	C3	C1	H6	128.471
C3	O5	N4	108.701	N4	C2	H7	118.852
O5	C3	H8	115.836

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)