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	hartrees
Energy at 0K	-285.462334
Energy at 298.15K	-285.468816
Nuclear repulsion energy	223.636653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3163	0.46
2	A	3250	3141	0.07
3	A	3128	3024	6.43
4	A	3088	2985	11.82
5	A	3039	2937	14.81
6	A	1615	1561	29.31
7	A	1498	1448	10.00
8	A	1486	1436	7.16
9	A	1479	1430	8.58
10	A	1441	1392	42.21
11	A	1412	1365	2.62
12	A	1297	1254	2.78
13	A	1150	1111	19.47
14	A	1087	1051	9.88
15	A	1068	1033	2.04
16	A	1036	1002	2.54
17	A	978	945	1.78
18	A	932	901	0.23
19	A	890	860	0.51
20	A	890	860	27.67
21	A	789	762	45.37
22	A	670	648	0.23
23	A	659	637	5.64
24	A	613	593	4.31
25	A	338	327	6.60
26	A	274	265	4.90
27	A	128	123	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.026	-0.000
H2	2.514	0.541	0.881
H3	2.502	-0.995	-0.000
H4	2.515	0.542	-0.880
C5	-1.481	0.573	-0.000
O6	-1.380	-0.762	0.000
N7	-0.023	-1.106	0.000
C8	0.635	0.025	-0.000
C9	-0.254	1.141	0.000
H10	-0.007	2.187	0.000
H11	-2.480	0.974	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0910	1.0876	1.0910	3.6492	3.5951	2.4306	1.4925	2.6292	3.0375	4.7039
H2	1.0910		1.7705	1.7605	4.0912	4.2004	3.1511	2.1390	2.9665	3.1377	5.0902
H3	1.0876	1.7705		1.7706	4.2804	3.8892	2.5280	2.1274	3.4867	4.0524	5.3571
H4	1.0910	1.7605	1.7706		4.0912	4.2006	3.1515	2.1390	2.9663	3.1372	5.0901
C5	3.6492	4.0912	4.2804	4.0912		1.3397	2.2235	2.1855	1.3515	2.1851	1.0768
O6	3.5951	4.2004	3.8892	4.2006	1.3397		1.3995	2.1633	2.2115	3.2535	2.0554
N7	2.4306	3.1511	2.5280	3.1515	2.2235	1.3995		1.3084	2.2586	3.2932	3.2189
C8	1.4925	2.1390	2.1274	2.1390	2.1855	2.1633	1.3084		1.4268	2.2558	3.2564
C9	2.6292	2.9665	3.4867	2.9663	1.3515	2.2115	2.2586	1.4268		1.0751	2.2324
H10	3.0375	3.1377	4.0524	3.1372	2.1851	3.2535	3.2932	2.2558	1.0751		2.7545
H11	4.7039	5.0902	5.3571	5.0901	1.0768	2.0554	3.2189	3.2564	2.2324	2.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.268	C1	C8	C9	128.475
H2	C1	H3	108.720	H2	C1	H4	107.577
H2	C1	C8	110.822	H3	C1	H4	108.721
H3	C1	C8	110.098	H4	C1	C8	110.825
C5	O6	N7	108.509	C5	C9	C8	103.715
C5	C9	H10	128.085	O6	C5	C9	110.519
O6	C5	H11	116.130	O6	N7	C8	106.000
N7	C8	C9	111.257	C8	C9	H10	128.200
C9	C5	H11	133.351

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.292	-0.525
2	H	0.103	0.139
3	H	0.114	0.147
4	H	0.103	0.139
5	C	0.046	0.197
6	O	-0.122	-0.091
7	N	-0.068	-0.436
8	C	0.106	0.677
9	C	-0.255	-0.563
10	H	0.128	0.213
11	H	0.136	0.103

	x	y	z	Total
	0.563	2.891	0.000	2.946
CHELPG
AIM
ESP	0.532	2.857	-0.000	2.906

	x	y	z
x	10.061	-0.168	-0.002
y	-0.168	7.963	-0.002
z	-0.002	-0.002	5.092

<r²>	136.663
(<r²>)^1/2	11.690

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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