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	hartrees
Energy at 0K	-281.661643
Energy at 298.15K	-281.667646
Nuclear repulsion energy	219.123852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3137	25.04
2	A	3515	3104	0.95
3	A	3510	3100	9.83
4	A	3484	3076	0.55
5	A	3331	2942	0.19
6	A	1748	1544	20.28
7	A	1655	1461	9.39
8	A	1648	1455	6.17
9	A	1563	1380	7.82
10	A	1546	1366	10.69
11	A	1443	1274	6.20
12	A	1346	1188	11.03
13	A	1255	1108	5.95
14	A	1142	1008	5.87
15	A	1125	993	1.70
16	A	1100	971	7.23
17	A	1060	936	0.06
18	A	1014	896	1.37
19	A	940	830	4.05
20	A	923	815	0.22
21	A	849	750	19.77
22	A	676	597	0.92
23	A	646	571	1.12
24	A	602	531	1.03
25	A	326	287	0.79
26	A	254	224	0.71
27	A	58	51	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.145	0.014	0.000
H2	2.505	-0.523	-0.891
H3	2.572	1.025	-0.001
H4	2.505	-0.522	0.891
C5	0.633	0.107	-0.000
O6	-0.080	-1.097	0.000
N7	-1.484	-0.798	-0.000
C8	-1.538	0.564	0.000
H9	-2.515	1.061	-0.000
C10	-0.244	1.164	-0.000
H11	-0.004	2.227	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1008	1.0976	1.1008	1.5151	2.4872	3.7188	3.7243	4.7756	2.6519	3.0848
H2	1.1008		1.7872	1.7822	2.1671	2.7942	4.0968	4.2810	5.3385	3.3469	3.8280
H3	1.0976	1.7872		1.7872	2.1454	3.3967	4.4467	4.1358	5.0864	2.8195	2.8423
H4	1.1008	1.7822	1.7872		2.1671	2.7947	4.0971	4.2809	5.3384	3.3466	3.8274
C5	1.5151	2.1671	2.1454	2.1671		1.3994	2.3021	2.2188	3.2886	1.3740	2.2138
O6	2.4872	2.7942	3.3967	2.7947	1.3994		1.4355	2.2107	3.2530	2.2677	3.3252
N7	3.7188	4.0968	4.4467	4.0971	2.3021	1.4355		1.3631	2.1249	2.3210	3.3675
C8	3.7243	4.2810	4.1358	4.2809	2.2188	2.2107	1.3631		1.0951	1.4264	2.2625
H9	4.7756	5.3385	5.0864	5.3384	3.2886	3.2530	2.1249	1.0951		2.2725	2.7683
C10	2.6519	3.3469	2.8195	3.3466	1.3740	2.2677	2.3210	1.4264	2.2725		1.0895
H11	3.0848	3.8280	2.8423	3.8274	2.2138	3.3252	3.3675	2.2625	2.7683	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.115	C1	C5	C10	133.188
H2	C1	H3	108.774	H2	C1	H4	108.097
H2	C1	C5	110.890	H3	C1	H4	108.773
H3	C1	C5	109.360	H4	C1	C5	110.890
C5	O6	N7	108.585	C5	C10	C8	104.793
C5	C10	H11	127.581	O6	C5	C10	109.697
O6	N7	C8	104.326	N7	C8	H9	119.227
N7	C8	C10	112.598	C8	C10	H11	127.626
H9	C8	C10	128.174

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.238
2	H	0.102
3	H	0.101
4	H	0.102
5	C	0.092
6	O	-0.073
7	N	-0.120
8	C	-0.035
9	H	0.105
10	C	-0.131
11	H	0.097

	x	y	z	Total
	1.809	1.954	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	6.093	-0.329	0.000
y	-0.329	4.419	0.000
z	0.000	0.000	1.588

<r²>	139.021
(<r²>)^1/2	11.791

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

using model chemistry: B1B95/STO-3G

States and conformations

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