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	hartrees
Energy at 0K	-283.842628
Energy at 298.15K	-283.849041
Nuclear repulsion energy	224.791967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3174	0.52
2	A	3198	3147	0.35
3	A	3097	3048	0.84
4	A	3062	3013	3.13
5	A	2990	2942	7.78
6	A	1595	1569	28.85
7	A	1490	1467	6.73
8	A	1462	1439	32.69
9	A	1405	1383	9.03
10	A	1393	1371	19.04
11	A	1335	1313	3.93
12	A	1268	1248	0.16
13	A	1157	1139	11.16
14	A	1051	1034	12.35
15	A	1017	1001	4.35
16	A	1014	998	5.05
17	A	987	971	11.45
18	A	942	927	0.16
19	A	907	892	12.05
20	A	826	813	0.29
21	A	765	753	37.99
22	A	669	658	3.58
23	A	665	654	0.01
24	A	623	613	3.07
25	A	323	318	6.86
26	A	272	268	5.27
27	A	135	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.108	0.020	0.000
H2	2.515	0.533	0.887
H3	2.468	-1.019	0.000
H4	2.515	0.533	-0.887
C5	-1.475	0.565	0.000
O6	-1.359	-0.762	0.000
N7	-0.033	-1.098	-0.000
C8	0.634	0.036	0.000
C9	-0.249	1.142	-0.000
H10	-0.006	2.201	-0.000
H11	-2.493	0.951	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1025	1.0999	1.1025	3.6245	3.5539	2.4153	1.4745	2.6108	3.0371	4.6945
H2	1.1025		1.7886	1.7745	4.0875	4.1794	3.1524	2.1382	2.9663	3.1500	5.1030
H3	1.0999	1.7886		1.7885	4.2494	3.8351	2.5019	2.1161	3.4720	4.0606	5.3378
H4	1.1025	1.7745	1.7885		4.0875	4.1793	3.1520	2.1382	2.9660	3.1498	5.1031
C5	3.6245	4.0875	4.2494	4.0875		1.3320	2.2010	2.1743	1.3552	2.1992	1.0886
O6	3.5539	4.1794	3.8351	4.1793	1.3320		1.3676	2.1463	2.2039	3.2573	2.0545
N7	2.4153	3.1524	2.5019	3.1520	2.2010	1.3676		1.3153	2.2504	3.2987	3.2015
C8	1.4745	2.1382	2.1161	2.1382	2.1743	2.1463	1.3153		1.4154	2.2572	3.2580
C9	2.6108	2.9663	3.4720	2.9660	1.3552	2.2039	2.2504	1.4154		1.0863	2.2521
H10	3.0371	3.1500	4.0606	3.1498	2.1992	3.2573	3.2987	2.2572	1.0863		2.7840
H11	4.6945	5.1030	5.3378	5.1031	1.0886	2.0545	3.2015	3.2580	2.2521	2.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.830	C1	C8	C9	129.222
H2	C1	H3	108.600	H2	C1	H4	107.178
H2	C1	C8	111.328	H3	C1	H4	108.600
H3	C1	C8	109.710	H4	C1	C8	111.327
C5	O6	N7	109.230	C5	C9	C8	103.379
C5	C9	H10	128.176	O6	C5	C9	110.198
O6	C5	H11	115.785	O6	N7	C8	106.245
N7	C8	C9	110.948	C8	C9	H10	128.444
C9	C5	H11	134.017

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.609
2	H	0.173
3	H	0.184
4	H	0.173
5	C	-0.001
6	O	-0.093
7	N	-0.174
8	C	0.346
9	C	-0.328
10	H	0.151
11	H	0.176

	x	y	z	Total
	0.416	2.718	0.001	2.750
CHELPG
AIM
ESP

	x	y	z
x	9.651	-0.221	-0.000
y	-0.221	7.486	0.000
z	-0.000	0.000	4.402

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)