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	hartrees
Energy at 0K	-245.438395
Energy at 298.15K
HF Energy	-244.674123
Nuclear repulsion energy	164.412037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3145	0.46
2	A'	3385	3121	0.35
3	A'	3368	3105	0.97
4	A'	1710	1576	14.50
5	A'	1566	1443	40.70
6	A'	1488	1371	13.06
7	A'	1332	1228	9.38
8	A'	1241	1144	19.33
9	A'	1188	1095	10.65
10	A'	1091	1006	1.82
11	A'	1026	946	46.75
12	A'	974	898	6.62
13	A'	966	891	1.79
14	A"	993	915	5.66
15	A"	967	891	0.00
16	A"	835	770	62.12
17	A"	685	631	1.57
18	A"	638	588	15.03

Atom	x (Å)	y (Å)
C1	1.116	0.365
C2	0.602	-0.957
C3	0.000	1.109
N4	-0.687	-0.966
O5	-1.073	0.337
H6	2.132	0.690
H7	1.131	-1.887
H8	-0.177	2.163

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4182	1.3419	2.2414	2.1897	1.0667	2.2519	2.2155
C2	1.4182		2.1518	1.2888	2.1162	2.2481	1.0704	3.2159
C3	1.3419	2.1518		2.1861	1.3222	2.1734	3.2027	1.0690
N4	2.2414	1.2888	2.1861		1.3589	3.2698	2.0380	3.1708
O5	2.1897	2.1162	1.3222	1.3589		3.2249	3.1311	2.0346
H6	1.0667	2.2481	2.1734	3.2698	3.2249		2.7646	2.7397
H7	2.2519	1.0704	3.2027	2.0380	3.1311	2.7646		4.2565
H8	2.2155	3.2159	1.0690	3.1708	2.0346	2.7397	4.2565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.699	C1	C2	H7	129.086
C1	C3	O5	110.558	C1	C3	H8	133.230
C2	C1	C3	102.415	C2	C1	H6	129.012
C2	N4	O5	106.086	C3	C1	H6	128.573
C3	O5	N4	109.243	N4	C2	H7	119.215
O5	C3	H8	116.212

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)