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	hartrees
Energy at 0K	-51.352895
Energy at 298.15K	-51.359273
Nuclear repulsion energy	114.376958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3188	1.31
2	A	3245	3163	0.37
3	A	3119	3039	12.34
4	A	3080	3001	23.32
5	A	3006	2929	23.55
6	A	1563	1523	25.38
7	A	1507	1469	12.36
8	A	1505	1467	17.93
9	A	1445	1408	20.54
10	A	1433	1397	1.05
11	A	1393	1357	24.08
12	A	1272	1240	0.51
13	A	1126	1097	14.41
14	A	1080	1052	2.70
15	A	1038	1012	18.08
16	A	1026	1000	1.29
17	A	969	945	2.26
18	A	896	873	1.46
19	A	883	861	1.00
20	A	831	810	23.15
21	A	797	776	66.72
22	A	643	626	0.03
23	A	639	623	8.34
24	A	568	554	4.54
25	A	328	320	7.28
26	A	263	257	4.73
27	A	129	126	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.143	0.029	0.000
H2	2.529	0.545	0.888
H3	2.523	-0.997	-0.002
H4	2.529	0.548	-0.886
C5	-1.539	0.599	-0.000
O6	-1.451	-0.787	0.000
N7	-0.029	-1.156	-0.000
C8	0.631	0.020	-0.000
C9	-0.279	1.152	0.000
H10	-0.014	2.199	-0.000
H11	-2.539	1.009	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0975	1.0939	1.0975	3.7258	3.6849	2.4734	1.5117	2.6693	3.0591	4.7833
H2	1.0975		1.7800	1.7744	4.1645	4.2898	3.1975	2.1604	3.0070	3.1606	5.1664
H3	1.0939	1.7800		1.7800	4.3645	3.9794	2.5566	2.1481	3.5311	4.0800	5.4451
H4	1.0975	1.7744	1.7800		4.1642	4.2905	3.1986	2.1605	3.0060	3.1587	5.1660
C5	3.7258	4.1645	4.3645	4.1642		1.3887	2.3156	2.2460	1.3764	2.2108	1.0807
O6	3.6849	4.2898	3.9794	4.2905	1.3887		1.4694	2.2328	2.2657	3.3137	2.0999
N7	2.4734	3.1975	2.5566	3.1986	2.3156	1.4694		1.3485	2.3217	3.3549	3.3151
C8	1.5117	2.1604	2.1481	2.1605	2.2460	2.2328	1.3485		1.4522	2.2719	3.3207
C9	2.6693	3.0070	3.5311	3.0060	1.3764	2.2657	2.3217	1.4522		1.0798	2.2649
H10	3.0591	3.1606	4.0800	3.1587	2.2108	3.3137	3.3549	2.2719	1.0798		2.7920
H11	4.7833	5.1664	5.4451	5.1660	1.0807	2.0999	3.3151	3.3207	2.2649	2.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.604	C1	C8	C9	128.465
H2	C1	H3	108.642	H2	C1	H4	107.883
H2	C1	C8	110.785	H3	C1	H4	108.643
H3	C1	C8	110.025	H4	C1	C8	110.790
C5	O6	N7	108.198	C5	C9	C8	105.095
C5	C9	H10	127.920	O6	C5	C9	110.046
O6	C5	H11	115.940	O6	N7	C8	104.729
N7	C8	C9	111.932	C8	C9	H10	126.985
C9	C5	H11	134.014

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

using model chemistry: B3LYP/CEP-121G

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	-0.625
2	H	0.173
3	H	0.189
4	H	0.173
5	C	-0.161
6	O	-0.185
7	N	0.106
8	C	-0.097
9	C	0.019
10	H	0.206
11	H	0.200

	x	y	z	Total
	1.016	3.615	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	9.946	-0.112	0.003
y	-0.112	7.918	0.001
z	0.003	0.001	4.696

<r²>	115.879
(<r²>)^1/2	10.765

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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