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	hartrees
Energy at 0K	-285.265137
Energy at 298.15K	-285.271480
Nuclear repulsion energy	220.506796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3190	0.19
2	A	3289	3164	1.99
3	A	3155	3035	9.58
4	A	3120	3001	9.20
5	A	3058	2942	12.78
6	A	1646	1583	37.43
7	A	1530	1472	13.99
8	A	1520	1462	10.57
9	A	1498	1441	31.46
10	A	1467	1411	1.22
11	A	1365	1313	6.74
12	A	1247	1200	22.44
13	A	1231	1184	10.20
14	A	1108	1066	7.42
15	A	1077	1036	5.27
16	A	1042	1002	2.20
17	A	969	932	6.99
18	A	933	898	6.84
19	A	931	896	3.41
20	A	836	804	42.12
21	A	774	745	13.01
22	A	657	632	0.32
23	A	650	626	1.33
24	A	613	590	1.27
25	A	332	319	2.84
26	A	249	239	2.91
27	A	97	93	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.126	0.017	0.000
H2	2.484	-0.524	-0.883
H3	2.570	1.016	-0.000
H4	2.484	-0.523	0.883
C5	0.642	0.110	-0.000
O6	-0.058	-1.082	-0.000
N7	-1.494	-0.782	0.000
C8	-1.538	0.543	0.000
H9	-2.502	1.028	0.000
C10	-0.246	1.152	-0.000
H11	-0.021	2.205	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0958	1.0926	1.0958	1.4868	2.4448	3.7076	3.7012	4.7374	2.6295	3.0656
H2	1.0958		1.7767	1.7662	2.1390	2.7482	4.0837	4.2539	5.2967	3.3231	3.8086
H3	1.0926	1.7767		1.7767	2.1298	3.3621	4.4442	4.1345	5.0721	2.8193	2.8512
H4	1.0958	1.7662	1.7767		2.1390	2.7485	4.0838	4.2538	5.2966	3.3230	3.8084
C5	1.4868	2.1390	2.1298	2.1390		1.3823	2.3154	2.2225	3.2757	1.3690	2.1976
O6	2.4448	2.7482	3.3621	2.7485	1.3823		1.4676	2.1983	3.2294	2.2417	3.2873
N7	3.7076	4.0837	4.4442	4.0838	2.3154	1.4676		1.3266	2.0723	2.3020	3.3309
C8	3.7012	4.2539	4.1345	4.2538	2.2225	2.1983	1.3266		1.0796	1.4276	2.2494
H9	4.7374	5.2967	5.0721	5.2966	3.2757	3.2294	2.0723	1.0796		2.2595	2.7459
C10	2.6295	3.3231	2.8193	3.3230	1.3690	2.2417	2.3020	1.4276	2.2595		1.0770
H11	3.0656	3.8086	2.8512	3.8084	2.1976	3.2873	3.3309	2.2494	2.7459	1.0770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.837	C1	C5	C10	134.034
H2	C1	H3	108.554	H2	C1	H4	107.388
H2	C1	C5	110.928	H3	C1	H4	108.553
H3	C1	C5	110.388	H4	C1	C5	110.930
C5	O6	N7	108.636	C5	C10	C8	105.234
C5	C10	H11	127.500	O6	C5	C10	109.129
O6	N7	C8	103.649	N7	C8	H9	118.550
N7	C8	C10	113.352	C8	C10	H11	127.266
H9	C8	C10	128.098

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

using model chemistry: B3LYP/6-31G

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	-0.453
2	H	0.182
3	H	0.161
4	H	0.182
5	C	0.316
6	O	-0.425
7	N	-0.130
8	C	-0.001
9	H	0.180
10	C	-0.167
11	H	0.155

	x	y	z	Total
	2.012	3.181	0.000	3.764
CHELPG
AIM
ESP

	x	y	z
x	9.380	-0.411	0.001
y	-0.411	7.203	0.000
z	0.001	0.000	3.589

<r²>	139.045
(<r²>)^1/2	11.792

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

using model chemistry: B3LYP/6-31G

States and conformations

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