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	hartrees
Energy at 0K	-280.194029
Energy at 298.15K	-280.199914
Nuclear repulsion energy	218.832773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3141	32.05
2	A	3471	3108	3.33
3	A	3469	3106	15.92
4	A	3436	3077	2.38
5	A	3289	2945	1.61
6	A	1707	1529	22.60
7	A	1615	1446	14.31
8	A	1607	1439	9.85
9	A	1521	1362	14.05
10	A	1508	1351	2.04
11	A	1402	1255	8.61
12	A	1330	1191	7.40
13	A	1221	1093	6.28
14	A	1115	998	9.25
15	A	1090	977	0.10
16	A	1068	956	11.25
17	A	1033	925	0.33
18	A	996	892	0.37
19	A	923	827	3.32
20	A	894	800	0.26
21	A	817	732	25.23
22	A	670	600	0.51
23	A	636	569	0.57
24	A	600	537	1.78
25	A	318	285	0.92
26	A	247	222	1.08
27	A	42	38	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.139	0.016	0.000
H2	2.503	-0.521	-0.893
H3	2.562	1.032	-0.001
H4	2.503	-0.520	0.893
C5	0.637	0.107	0.000
O6	-0.075	-1.102	0.000
N7	-1.486	-0.803	-0.000
C8	-1.537	0.569	-0.000
H9	-2.516	1.066	-0.000
C10	-0.247	1.166	-0.000
H11	-0.004	2.232	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1037	1.1003	1.1037	1.5040	2.4798	3.7156	3.7169	4.7717	2.6484	3.0819
H2	1.1037		1.7918	1.7861	2.1612	2.7890	4.0966	4.2783	5.3390	3.3474	3.8285
H3	1.1003	1.7918		1.7918	2.1355	3.3920	4.4441	4.1253	5.0786	2.8126	2.8327
H4	1.1037	1.7861	1.7918		2.1612	2.7895	4.0969	4.2782	5.3389	3.3471	3.8279
C5	1.5040	2.1612	2.1355	2.1612		1.4028	2.3097	2.2229	3.2962	1.3799	2.2194
O6	2.4798	2.7890	3.3920	2.7895	1.4028		1.4417	2.2196	3.2644	2.2740	3.3339
N7	3.7156	4.0966	4.4441	4.0969	2.3097	1.4417		1.3726	2.1341	2.3260	3.3771
C8	3.7169	4.2783	4.1253	4.2782	2.2229	2.2196	1.3726		1.0981	1.4214	2.2619
H9	4.7717	5.3390	5.0786	5.3389	3.2962	3.2644	2.1341	1.0981		2.2713	2.7698
C10	2.6484	3.3474	2.8126	3.3471	1.3799	2.2740	2.3260	1.4214	2.2713		1.0931
H11	3.0819	3.8285	2.8327	3.8279	2.2194	3.3339	3.3771	2.2619	2.7698	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.068	C1	C5	C10	133.325
H2	C1	H3	108.773	H2	C1	H4	108.018
H2	C1	C5	111.016	H3	C1	H4	108.772
H3	C1	C5	109.187	H4	C1	C5	111.017
C5	O6	N7	108.574	C5	C10	C8	105.021
C5	C10	H11	127.264	O6	C5	C10	109.607
O6	N7	C8	104.100	N7	C8	H9	119.061
N7	C8	C10	112.698	C8	C10	H11	127.715
H9	C8	C10	128.241

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

using model chemistry: LSDA/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	-0.288
2	H	0.119
3	H	0.119
4	H	0.119
5	C	0.070
6	O	-0.039
7	N	-0.124
8	C	-0.063
9	H	0.121
10	C	-0.148
11	H	0.114

	x	y	z	Total
	1.902	1.877	0.000	2.672
CHELPG
AIM
ESP

	x	y	z
x	6.201	-0.291	0.000
y	-0.291	4.382	0.000
z	0.000	0.000	1.583

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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