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	hartrees
Energy at 0K	-43.835126
Energy at 298.15K
HF Energy	-43.370546
Nuclear repulsion energy	80.294201

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'	3303	3192	0.69	122.82	0.20	0.33
2	A'	3272	3162	0.68	32.99	0.34	0.51
3	A'	3255	3145	1.99	70.34	0.57	0.73
4	A'	1506	1455	8.76	17.64	0.13	0.24
5	A'	1392	1345	28.49	13.59	0.38	0.55
6	A'	1318	1274	6.23	9.71	0.13	0.22
7	A'	1160	1121	2.31	8.74	0.18	0.31
8	A'	1120	1082	21.60	8.58	0.34	0.50
9	A'	1063	1027	0.52	9.00	0.12	0.22
10	A'	1002	968	15.64	1.04	0.75	0.86
11	A'	899	869	6.74	10.77	0.48	0.65
12	A'	860	831	0.44	5.72	0.47	0.64
13	A'	811	784	17.30	9.22	0.21	0.35
14	A"	818	791	7.38	4.75	0.75	0.86
15	A"	806	779	33.57	1.18	0.75	0.86
16	A"	731	707	81.43	2.04	0.75	0.86
17	A"	606	586	2.49	0.71	0.75	0.86
18	A"	572	553	8.15	1.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.162	0.391
C2	0.668	-0.990
C3	0.000	1.190
N4	-0.712	-1.061
O5	-1.152	0.353
H6	2.200	0.729
H7	1.228	-1.929
H8	-0.209	2.261

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4669	1.4100	2.3707	2.3141	1.0917	2.3213	2.3183
C2	1.4669		2.2802	1.3812	2.2613	2.3026	1.0937	3.3671
C3	1.4100	2.2802		2.3614	1.4243	2.2479	3.3525	1.0909
N4	2.3707	1.3812	2.3614		1.4809	3.4180	2.1252	3.3603
O5	2.3141	2.2613	1.4243	1.4809		3.3730	3.2972	2.1288
H6	1.0917	2.3026	2.2479	3.4180	3.3730		2.8300	2.8548
H7	2.3213	1.0937	3.3525	2.1252	3.2972	2.8300		4.4297
H8	2.3183	3.3671	1.0909	3.3603	2.1288	2.8548	4.4297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.647	C1	C2	H7	129.486
C1	C3	O5	109.458	C1	C3	H8	135.546
C2	C1	C3	104.834	C2	C1	H6	127.695
C2	N4	O5	104.331	C3	C1	H6	127.470
C3	O5	N4	108.729	N4	C2	H7	117.866
O5	C3	H8	114.996

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)