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	hartrees
Energy at 0K	-50.033158
Energy at 298.15K	-50.039857
Nuclear repulsion energy	116.311300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3156	0.65
2	A	3479	3136	5.30
3	A	3340	3011	33.75
4	A	3318	2991	28.57
5	A	3237	2918	29.28
6	A	1776	1601	49.97
7	A	1657	1494	53.84
8	A	1625	1465	15.95
9	A	1615	1456	12.45
10	A	1570	1416	0.40
11	A	1468	1323	7.10
12	A	1350	1217	36.76
13	A	1315	1186	28.01
14	A	1197	1079	7.18
15	A	1132	1021	6.22
16	A	1126	1015	5.98
17	A	1053	949	2.23
18	A	1053	949	8.89
19	A	1016	916	12.79
20	A	971	875	32.23
21	A	940	847	65.27
22	A	698	629	2.67
23	A	693	625	1.27
24	A	660	595	0.62
25	A	344	310	4.34
26	A	270	243	5.30
27	A	130	117	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.100	0.030	0.000
H2	-2.446	-0.508	0.881
H3	-2.534	1.025	-0.001
H4	-2.446	-0.510	-0.880
C5	-0.599	0.117	0.000
O6	0.094	-1.061	-0.000
N7	1.487	-0.805	0.000
C8	1.593	0.503	-0.000
H9	2.567	0.948	-0.000
C10	0.298	1.157	-0.000
H11	0.092	2.205	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0880	1.0857	1.0880	1.5039	2.4509	3.6829	3.7240	4.7574	2.6499	3.0891
H2	1.0880		1.7706	1.7601	2.1394	2.7449	4.0408	4.2559	5.2943	3.3278	3.8184
H3	1.0857	1.7706		1.7706	2.1373	3.3556	4.4175	4.1601	5.1020	2.8350	2.8794
H4	1.0880	1.7601	1.7706		2.1393	2.7440	4.0403	4.2559	5.2944	3.3283	3.8193
C5	1.5039	2.1394	2.1373	2.1393		1.3671	2.2805	2.2261	3.2738	1.3729	2.1997
O6	2.4509	2.7449	3.3556	2.7440	1.3671		1.4155	2.1664	3.1864	2.2268	3.2663
N7	3.6829	4.0408	4.4175	4.0403	2.2805	1.4155		1.3127	2.0597	2.2937	3.3176
C8	3.7240	4.2559	4.1601	4.2559	2.2261	2.1664	1.3127		1.0710	1.4508	2.2693
H9	4.7574	5.2943	5.1020	5.2944	3.2738	3.1864	2.0597	1.0710		2.2790	2.7760
C10	2.6499	3.3278	2.8350	3.3283	1.3729	2.2268	2.2937	1.4508	2.2790		1.0688
H11	3.0891	3.8184	2.8794	3.8193	2.1997	3.2663	3.3176	2.2693	2.7760	1.0688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.144	C1	C5	C10	134.133
H2	C1	H3	109.086	H2	C1	H4	107.976
H2	C1	C5	110.226	H3	C1	H4	109.089
H3	C1	C5	110.197	H4	C1	C5	110.220
C5	O6	N7	110.066	C5	C10	C8	104.031
C5	C10	H11	128.116	O6	C5	C10	108.723
O6	N7	C8	105.075	N7	C8	H9	119.214
N7	C8	C10	112.104	C8	C10	H11	127.852
H9	C8	C10	128.681

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

using model chemistry: HF/CEP-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	-0.192
2	H	0.140
3	H	0.134
4	H	0.140
5	C	-0.239
6	O	-0.258
7	N	0.115
8	C	-0.457
9	H	0.276
10	C	0.029
11	H	0.313

	x	y	z	Total
	-2.011	3.762	0.000	4.266
CHELPG
AIM
ESP

	x	y	z
x	8.714	0.525	-0.000
y	0.525	7.131	0.000
z	-0.000	0.000	3.918

<r²>	113.070
(<r²>)^1/2	10.633

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

using model chemistry: HF/CEP-31G

States and conformations

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