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	hartrees
Energy at 0K	-285.455260
Energy at 298.15K	-285.461701
HF Energy	-285.455260
Nuclear repulsion energy	223.370077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3165	0.12
2	A	3258	3145	0.02
3	A	3134	3026	6.21
4	A	3095	2988	11.65
5	A	3043	2938	15.01
6	A	1614	1559	29.27
7	A	1499	1448	11.17
8	A	1487	1435	9.86
9	A	1478	1427	5.77
10	A	1439	1389	45.05
11	A	1414	1365	3.93
12	A	1297	1252	2.40
13	A	1148	1108	21.41
14	A	1085	1048	12.65
15	A	1067	1030	1.29
16	A	1037	1001	1.64
17	A	979	946	1.66
18	A	930	898	0.44
19	A	882	851	29.18
20	A	879	848	0.59
21	A	782	755	49.87
22	A	659	636	6.02
23	A	656	633	0.26
24	A	605	584	3.89
25	A	341	329	7.03
26	A	270	260	4.96
27	A	122	117	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.085	0.016	-0.001
H2	2.462	0.207	1.005
H3	2.475	-0.944	-0.340
H4	2.453	0.799	-0.663
C5	-1.447	0.605	-0.001
O6	-1.365	-0.744	0.002
N7	-0.076	-1.090	-0.002
C8	0.621	0.006	0.000
C9	-0.202	1.092	0.002
H10	0.072	2.094	-0.005
H11	-2.352	1.116	-0.005

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0905	1.0905	1.0904	3.5800	3.5321	2.4270	1.4637	2.5273	2.8930	4.5712
H2	1.0905		1.7703	1.7698	4.0551	4.0685	3.0224	2.1064	2.9805	3.2077	5.0019
H3	1.0905	1.7703		1.7734	4.2303	3.8604	2.5776	2.1110	3.3809	3.8881	5.2594
H4	1.0904	1.7698	1.7734		3.9602	4.1714	3.2254	2.1042	2.7531	2.7890	4.8605
C5	3.5800	4.0551	4.2303	3.9602		1.3515	2.1800	2.1527	1.3359	2.1266	1.0399
O6	3.5321	4.0685	3.8604	4.1714	1.3515		1.3346	2.1225	2.1726	3.1808	2.1060
N7	2.4270	3.0224	2.5776	3.2254	2.1800	1.3346		1.2984	2.1852	3.1874	3.1701
C8	1.4637	2.1064	2.1110	2.1042	2.1527	2.1225	1.2984		1.3628	2.1593	3.1738
C9	2.5273	2.9805	3.3809	2.7531	1.3359	2.1726	2.1852	1.3628		1.0392	2.1500
H10	2.8930	3.2077	3.8881	2.7890	2.1266	3.1808	3.1874	2.1593	1.0392		2.6139
H11	4.5712	5.0019	5.2594	4.8605	1.0399	2.1060	3.1701	3.1738	2.1500	2.6139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	122.860	C1	C8	C9	126.763
H2	C1	H3	108.519	H2	C1	H4	108.484
H2	C1	C8	110.267	H3	C1	H4	108.804
H3	C1	C8	110.627	H4	C1	C8	110.085
C5	O6	N7	108.499	C5	C9	C8	105.811
C5	C9	H10	126.656	O6	C5	C9	107.886
O6	C5	H11	122.907	O6	N7	C8	107.426
N7	C8	C9	110.377	C8	C9	H10	127.529
C9	C5	H11	129.206

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

using model chemistry: B3LYP/TZVP

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	-0.424
2	H	0.138
3	H	0.154
4	H	0.138
5	C	-0.060
6	O	-0.094
7	N	-0.029
8	C	-0.021
9	C	-0.082
10	H	0.143
11	H	0.136

	x	y	z	Total
	0.618	3.080	0.000	3.141
CHELPG
AIM
ESP

	x	y	z
x	9.912	-0.091	0.000
y	-0.091	8.066	0.000
z	0.000	0.000	5.304

<r²>	137.061
(<r²>)^1/2	11.707

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

using model chemistry: B3LYP/TZVP

States and conformations

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