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	hartrees
Energy at 0K	-245.245233
Energy at 298.15K
HF Energy	-244.607944
Nuclear repulsion energy	162.981766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3148	0.33
2	A'	3389	3124	0.23
3	A'	3371	3107	1.47
4	A'	1708	1575	11.77
5	A'	1571	1448	38.71
6	A'	1474	1359	11.67
7	A'	1313	1210	11.53
8	A'	1225	1129	19.87
9	A'	1178	1086	10.20
10	A'	1078	994	2.37
11	A'	1004	925	44.84
12	A'	965	889	5.30
13	A'	956	881	1.66
14	A"	967	891	5.10
15	A"	948	874	0.01
16	A"	829	764	51.90
17	A"	676	623	1.82
18	A"	631	582	16.90

Atom	x (Å)	y (Å)
C1	1.129	0.367
C2	0.606	-0.964
C3	0.000	1.118
N4	-0.696	-0.973
O5	-1.081	0.339
H6	2.158	0.696
H7	1.138	-1.908
H8	-0.182	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4303	1.3558	2.2639	2.2102	1.0802	2.2748	2.2408
C2	1.4303		2.1683	1.3014	2.1313	2.2725	1.0836	3.2456
C3	1.3558	2.1683		2.2037	1.3328	2.1989	3.2327	1.0820
N4	2.2639	1.3014	2.2037		1.3671	3.3057	2.0584	3.1990
O5	2.2102	2.1313	1.3328	1.3671		3.2587	3.1578	2.0532
H6	1.0802	2.2725	2.1989	3.3057	3.2587		2.7959	2.7735
H7	2.2748	1.0836	3.2327	2.0584	3.1578	2.7959		4.2999
H8	2.2408	3.2456	1.0820	3.1990	2.0532	2.7735	4.2999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.853	C1	C2	H7	129.101
C1	C3	O5	110.589	C1	C3	H8	133.312
C2	C1	C3	102.170	C2	C1	H6	129.162
C2	N4	O5	105.979	C3	C1	H6	128.668
C3	O5	N4	109.409	N4	C2	H7	119.046
O5	C3	H8	116.098

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)