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	hartrees
Energy at 0K	-285.327506
Energy at 298.15K	-285.333949
Nuclear repulsion energy	224.385969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3170	0.26
2	A	3268	3132	2.23
3	A	3179	3047	6.36
4	A	3142	3011	5.61
5	A	3069	2941	12.73
6	A	1665	1596	41.83
7	A	1549	1485	48.86
8	A	1469	1408	7.65
9	A	1453	1393	8.18
10	A	1396	1338	1.20
11	A	1383	1326	8.25
12	A	1282	1229	22.56
13	A	1213	1162	9.97
14	A	1058	1014	2.97
15	A	1051	1007	2.20
16	A	1031	988	12.95
17	A	1013	971	2.67
18	A	955	915	6.27
19	A	927	889	16.45
20	A	904	867	6.78
21	A	793	760	41.93
22	A	670	642	0.29
23	A	650	623	2.34
24	A	649	622	0.35
25	A	337	323	2.30
26	A	254	243	2.46
27	A	101	96	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-2.100	0.015	0.000
H2	-2.455	-0.525	0.887
H3	-2.537	1.018	-0.000
H4	-2.455	-0.525	-0.887
C5	-0.620	0.110	-0.000
O6	0.065	-1.046	-0.000
N7	1.423	-0.790	0.000
C8	1.528	0.515	0.000
H9	2.519	0.960	0.000
C10	0.260	1.153	0.000
H11	0.036	2.211	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0973	1.0938	1.0973	1.4829	2.4110	3.6131	3.6623	4.7143	2.6194	3.0632
H2	1.0973		1.7812	1.7736	2.1346	2.7217	3.9862	4.2109	5.2656	3.3118	3.8045
H3	1.0938	1.7812		1.7812	2.1213	3.3214	4.3528	4.0967	5.0565	2.8004	2.8363
H4	1.0973	1.7736	1.7812		2.1345	2.7215	3.9860	4.2109	5.2657	3.3119	3.8047
C5	1.4829	2.1346	2.1213	2.1345		1.3440	2.2319	2.1860	3.2517	1.3639	2.2010
O6	2.4110	2.7217	3.3214	2.7215	1.3440		1.3814	2.1394	3.1694	2.2072	3.2576
N7	3.6131	3.9862	4.3528	3.9860	2.2319	1.3814		1.3085	2.0647	2.2636	3.3060
C8	3.6623	4.2109	4.0967	4.2109	2.1860	2.1394	1.3085		1.0860	1.4199	2.2600
H9	4.7143	5.2656	5.0565	5.2657	3.2517	3.1694	2.0647	1.0860		2.2673	2.7808
C10	2.6194	3.3118	2.8004	3.3119	1.3639	2.2072	2.2636	1.4199	2.2673		1.0823
H11	3.0632	3.8045	2.8363	3.8047	2.2010	3.2576	3.3060	2.2600	2.7808	1.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.964	C1	C5	C10	133.841
H2	C1	H3	108.765	H2	C1	H4	107.838
H2	C1	C5	110.754	H3	C1	H4	108.767
H3	C1	C5	109.902	H4	C1	C5	110.751
C5	O6	N7	109.943	C5	C10	C8	103.467
C5	C10	H11	127.880	O6	C5	C10	109.195
O6	N7	C8	105.337	N7	C8	H9	118.844
N7	C8	C10	112.058	C8	C10	H11	128.653
H9	C8	C10	129.099

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.424
2	H	-0.009
3	H	-0.092
4	H	-0.009
5	C	0.153
6	O	-0.631
7	N	-0.325
8	C	0.414
9	H	-0.305
10	C	0.867
11	H	-0.487

	x	y	z	Total
	-2.006	2.638	-0.000	3.314
CHELPG
AIM
ESP

	x	y	z
x	10.762	0.253	0.000
y	0.253	8.487	0.000
z	0.000	0.000	5.914

<r²>	135.476
(<r²>)^1/2	11.639

All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)