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	hartrees
Energy at 0K	-285.191500
Energy at 298.15K	-285.197905
Nuclear repulsion energy	221.730325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3174	0.24
2	A	3326	3148	1.79
3	A	3196	3025	7.09
4	A	3161	2992	6.18
5	A	3086	2921	10.09
6	A	1672	1583	42.29
7	A	1535	1453	16.95
8	A	1528	1446	30.33
9	A	1525	1444	12.50
10	A	1473	1394	3.08
11	A	1382	1308	7.31
12	A	1271	1203	22.06
13	A	1247	1181	14.24
14	A	1113	1053	8.89
15	A	1088	1030	5.53
16	A	1051	994	3.48
17	A	989	936	5.36
18	A	949	898	6.39
19	A	946	895	4.03
20	A	848	803	48.95
21	A	826	782	13.49
22	A	671	635	0.34
23	A	659	624	0.93
24	A	629	595	1.40
25	A	335	317	3.20
26	A	254	240	3.53
27	A	91	86	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.115	0.016	-0.000
H2	2.470	-0.525	-0.881
H3	2.560	1.011	-0.001
H4	2.470	-0.524	0.882
C5	0.638	0.112	-0.000
O6	-0.060	-1.072	0.000
N7	-1.475	-0.784	-0.000
C8	-1.533	0.537	-0.000
H9	-2.500	1.012	-0.000
C10	-0.249	1.150	0.000
H11	-0.027	2.202	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0937	1.0904	1.0937	1.4798	2.4321	3.6785	3.6850	4.7212	2.6218	3.0608
H2	1.0937		1.7736	1.7636	2.1302	2.7344	4.0509	4.2342	5.2764	3.3131	3.8017
H3	1.0904	1.7736		1.7736	2.1220	3.3477	4.4171	4.1207	5.0602	2.8124	2.8482
H4	1.0937	1.7636	1.7736		2.1302	2.7348	4.0512	4.2341	5.2761	3.3126	3.8009
C5	1.4798	2.1302	2.1220	2.1302		1.3745	2.2958	2.2125	3.2648	1.3658	2.1939
O6	2.4321	2.7344	3.3477	2.7348	1.3745		1.4443	2.1812	3.2087	2.2304	3.2746
N7	3.6785	4.0509	4.4171	4.0512	2.2958	1.4443		1.3223	2.0678	2.2907	3.3194
C8	3.6850	4.2342	4.1207	4.2341	2.2125	2.1812	1.3223		1.0774	1.4233	2.2455
H9	4.7212	5.2764	5.0602	5.2761	3.2648	3.2087	2.0678	1.0774		2.2554	2.7446
C10	2.6218	3.3131	2.8124	3.3126	1.3658	2.2304	2.2907	1.4233	2.2554		1.0752
H11	3.0608	3.8017	2.8482	3.8009	2.1939	3.2746	3.3194	2.2455	2.7446	1.0752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.827	C1	C5	C10	134.214
H2	C1	H3	108.596	H2	C1	H4	107.468
H2	C1	C5	110.848	H3	C1	H4	108.597
H3	C1	C5	110.390	H4	C1	C5	110.847
C5	O6	N7	109.044	C5	C10	C8	104.967
C5	C10	H11	127.594	O6	C5	C10	108.959
O6	N7	C8	103.990	N7	C8	H9	118.666
N7	C8	C10	113.041	C8	C10	H11	127.439
H9	C8	C10	128.293

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

using model chemistry: mPW1PW91/6-31G

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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Number	Element	Mulliken
1	C	-0.531
2	H	0.211
3	H	0.191
4	H	0.211
5	C	0.316
6	O	-0.440
7	N	-0.132
8	C	-0.022
9	H	0.218
10	C	-0.219
11	H	0.196

	x	y	z	Total
	2.052	3.208	0.000	3.808
CHELPG
AIM
ESP

	x	y	z
x	9.205	-0.392	0.000
y	-0.392	7.136	0.000
z	0.000	0.000	3.596

<r²>	137.684
(<r²>)^1/2	11.734

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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