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	hartrees
Energy at 0K	-283.692642
Energy at 298.15K	-283.699415
Nuclear repulsion energy	226.837710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3111	1.01
2	A	3411	3085	10.46
3	A	3286	2972	20.77
4	A	3260	2948	18.32
5	A	3202	2896	19.91
6	A	1807	1635	40.19
7	A	1705	1542	88.05
8	A	1621	1466	7.79
9	A	1610	1456	7.64
10	A	1549	1401	4.86
11	A	1505	1361	13.07
12	A	1377	1245	39.44
13	A	1316	1190	14.21
14	A	1173	1061	3.11
15	A	1148	1038	10.67
16	A	1115	1008	12.45
17	A	1099	994	0.06
18	A	1055	954	17.74
19	A	1034	936	3.07
20	A	1010	914	23.25
21	A	887	803	50.00
22	A	713	645	2.75
23	A	703	636	0.84
24	A	700	633	1.89
25	A	359	324	2.71
26	A	277	250	3.05
27	A	132	119	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.091	0.010	0.000
H2	2.433	-0.528	-0.876
H3	2.536	0.996	-0.000
H4	2.433	-0.528	0.877
C5	0.606	0.109	-0.000
O6	-0.071	-1.027	-0.000
N7	-1.407	-0.774	0.000
C8	-1.523	0.499	0.000
H9	-2.501	0.937	0.000
C10	-0.250	1.144	-0.000
H11	-0.030	2.189	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0837	1.0814	1.0837	1.4886	2.3982	3.5849	3.6472	4.6847	2.6014	3.0415
H2	1.0837		1.7610	1.7527	2.1241	2.6994	3.9463	4.1801	5.2210	3.2807	3.7714
H3	1.0814	1.7610		1.7610	2.1238	3.2996	4.3215	4.0890	5.0369	2.7895	2.8299
H4	1.0837	1.7527	1.7610		2.1241	2.6997	3.9464	4.1800	5.2208	3.2805	3.7709
C5	1.4886	2.1241	2.1238	2.1241		1.3224	2.1979	2.1644	3.2153	1.3432	2.1758
O6	2.3982	2.6994	3.2996	2.6997	1.3224		1.3597	2.1063	3.1242	2.1785	3.2169
N7	3.5849	3.9463	4.3215	3.9464	2.1979	1.3597		1.2777	2.0303	2.2397	3.2674
C8	3.6472	4.1801	4.0890	4.1800	2.1644	2.1063	1.2777		1.0715	1.4273	2.2554
H9	4.6847	5.2210	5.0369	5.2208	3.2153	3.1242	2.0303	1.0715		2.2605	2.7701
C10	2.6014	3.2807	2.7895	3.2805	1.3432	2.1785	2.2397	1.4273	2.2605		1.0683
H11	3.0415	3.7714	2.8299	3.7709	2.1758	3.2169	3.2674	2.2554	2.7701	1.0683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.993	C1	C5	C10	133.387
H2	C1	H3	108.855	H2	C1	H4	107.930
H2	C1	C5	110.341	H3	C1	H4	108.853
H3	C1	C5	110.460	H4	C1	C5	110.340
C5	O6	N7	110.055	C5	C10	C8	102.706
C5	C10	H11	128.549	O6	C5	C10	109.620
O6	N7	C8	105.952	N7	C8	H9	119.337
N7	C8	C10	111.667	C8	C10	H11	128.745
H9	C8	C10	128.996

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.663	-0.482	-0.715
2	H	0.247	0.136	0.198
3	H	0.235	0.151	0.212
4	H	0.247	0.136	0.198
5	C	0.435	0.557	0.620
6	O	-0.315	-0.135	-0.120
7	N	-0.149	-0.451	-0.447
8	C	0.043	0.405	0.357
9	H	0.244	0.065	0.098
10	C	-0.553	-0.586	-0.640
11	H	0.228	0.204	0.239

	x	y	z	Total
	1.870	2.854	0.000	3.413
CHELPG
AIM
ESP	1.850	2.841	0.001	3.390

	x	y	z
x	8.630	-0.534	0.000
y	-0.534	7.153	-0.000
z	0.000	-0.000	4.242

<r²>	133.571
(<r²>)^1/2	11.557

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

using model chemistry: HF/6-311G*

States and conformations

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