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	hartrees
Energy at 0K	-241.793664
Energy at 298.15K
HF Energy	-241.480522
Nuclear repulsion energy	157.159815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3594	3195	15.99	55.24	0.12	0.22
2	A'	3562	3166	15.42	19.03	0.44	0.62
3	A'	3555	3160	9.34	58.69	0.55	0.71
4	A'	1652	1469	2.64	6.00	0.22	0.37
5	A'	1487	1322	23.70	5.20	0.59	0.74
6	A'	1450	1289	18.11	10.95	0.50	0.66
7	A'	1287	1144	5.22	0.73	0.04	0.08
8	A'	1213	1078	5.20	12.77	0.38	0.56
9	A'	1178	1047	3.14	3.56	0.18	0.31
10	A'	1113	989	0.17	7.25	0.58	0.74
11	A'	1058	941	5.10	4.85	0.13	0.22
12	A'	949	843	0.81	4.42	0.74	0.85
13	A'	927	824	2.02	0.09	0.74	0.85
14	A"	928	825	0.02	0.41	0.75	0.86
15	A"	883	784	1.29	2.31	0.75	0.86
16	A"	803	714	23.17	1.15	0.75	0.86
17	A"	646	574	2.50	0.21	0.75	0.86
18	A"	605	538	0.17	0.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.149	0.386
C2	0.667	-0.972
C3	0.000	1.156
N4	-0.718	-1.030
O5	-1.140	0.341
H6	2.187	0.732
H7	1.243	-1.906
H8	-0.180	2.240

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4405	1.3828	2.3427	2.2888	1.0942	2.2942	2.2808
C2	1.4405		2.2297	1.3863	2.2334	2.2827	1.0975	3.3213
C3	1.3828	2.2297		2.3005	1.4011	2.2274	3.3047	1.0987
N4	2.3427	1.3863	2.3005		1.4342	3.3970	2.1475	3.3134
O5	2.2888	2.2334	1.4011	1.4342		3.3493	3.2750	2.1273
H6	1.0942	2.2827	2.2274	3.3970	3.3493		2.8020	2.8064
H7	2.2942	1.0975	3.3047	2.1475	3.2750	2.8020		4.3833
H8	2.2808	3.3213	1.0987	3.3134	2.1273	2.8064	4.3833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.927	C1	C2	H7	128.860
C1	C3	O5	110.605	C1	C3	H8	133.275
C2	C1	C3	104.309	C2	C1	H6	127.952
C2	N4	O5	104.703	C3	C1	H6	127.740
C3	O5	N4	108.457	N4	C2	H7	119.213
O5	C3	H8	116.120

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)