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	hartrees
Energy at 0K	-283.449060
Energy at 298.15K	-283.455214
Nuclear repulsion energy	218.486299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3209	0.24
2	A	3192	3163	1.96
3	A	3091	3063	4.31
4	A	3049	3021	5.43
5	A	2994	2966	7.39
6	A	1572	1557	26.95
7	A	1497	1483	21.62
8	A	1493	1479	10.67
9	A	1418	1405	8.30
10	A	1395	1382	20.15
11	A	1305	1294	7.05
12	A	1197	1186	9.85
13	A	1165	1154	13.31
14	A	1071	1062	10.07
15	A	1039	1030	6.44
16	A	1003	994	2.23
17	A	928	919	4.36
18	A	898	890	5.13
19	A	882	874	2.65
20	A	806	798	50.30
21	A	782	775	6.54
22	A	634	628	0.43
23	A	634	628	0.85
24	A	586	581	1.73
25	A	311	308	2.05
26	A	236	234	3.76
27	A	71	70	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.137	0.018	0.000
H2	-2.497	-0.524	0.893
H3	-2.565	1.032	-0.001
H4	-2.497	-0.525	-0.892
C5	-0.644	0.097	-0.000
O6	0.060	-1.108	-0.000
N7	1.527	-0.777	0.000
C8	1.534	0.565	0.000
H9	2.494	1.078	0.000
C10	0.232	1.158	-0.000
H11	-0.015	2.213	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1045	1.1007	1.1045	1.4942	2.4686	3.7489	3.7111	4.7498	2.6283	3.0529
H2	1.1045		1.7949	1.7843	2.1479	2.7707	4.1296	4.2698	5.3166	3.3272	3.8011
H3	1.1007	1.7949		1.7949	2.1365	3.3873	4.4743	4.1258	5.0591	2.8000	2.8109
H4	1.1045	1.7843	1.7949		2.1479	2.7702	4.1294	4.2699	5.3168	3.3275	3.8016
C5	1.4942	2.1479	2.1365	2.1479		1.3959	2.3406	2.2282	3.2878	1.3761	2.2081
O6	2.4686	2.7707	3.3873	2.7702	1.3959		1.5042	2.2303	3.2714	2.2727	3.3223
N7	3.7489	4.1296	4.4743	4.1294	2.3406	1.5042		1.3421	2.0913	2.3280	3.3639
C8	3.7111	4.2698	4.1258	4.2699	2.2282	2.2303	1.3421		1.0878	1.4305	2.2612
H9	4.7498	5.3166	5.0591	5.3168	3.2878	3.2714	2.0913	1.0878		2.2631	2.7531
C10	2.6283	3.3272	2.8000	3.3275	1.3761	2.2727	2.3280	1.4305	2.2631		1.0838
H11	3.0529	3.8011	2.8109	3.8016	2.2081	3.3223	3.3639	2.2612	2.7531	1.0838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.292	C1	C5	C10	132.567
H2	C1	H3	108.969	H2	C1	H4	107.752
H2	C1	C5	110.592	H3	C1	H4	108.970
H3	C1	C5	109.914	H4	C1	C5	110.590
C5	O6	N7	107.564	C5	C10	C8	105.093
C5	C10	H11	127.298	O6	C5	C10	110.141
O6	N7	C8	103.036	N7	C8	H9	118.401
N7	C8	C10	114.166	C8	C10	H11	127.609
H9	C8	C10	127.432

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

using model chemistry: PBEPBE/3-21G

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	-0.669
2	H	0.249
3	H	0.232
4	H	0.249
5	C	0.341
6	O	-0.331
7	N	-0.223
8	C	0.032
9	H	0.241
10	C	-0.323
11	H	0.201

	x	y	z	Total
	-1.970	2.670	0.000	3.318
CHELPG
AIM
ESP

	x	y	z
x	9.391	0.428	0.000
y	0.428	6.907	-0.000
z	0.000	-0.000	3.233

<r²>	140.610
(<r²>)^1/2	11.858

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

using model chemistry: PBEPBE/3-21G

States and conformations

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