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	hartrees
Energy at 0K	-285.241755
Energy at 298.15K	-285.248176
Nuclear repulsion energy	224.957187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3157	0.15
2	A	3289	3122	4.29
3	A	3193	3031	6.82
4	A	3157	2997	6.50
5	A	3089	2932	11.59
6	A	1685	1600	35.90
7	A	1564	1485	45.16
8	A	1517	1440	8.09
9	A	1504	1427	8.33
10	A	1439	1366	1.50
11	A	1406	1335	8.15
12	A	1301	1235	21.78
13	A	1233	1171	9.06
14	A	1078	1023	4.64
15	A	1074	1020	1.85
16	A	1042	989	14.95
17	A	1030	978	0.49
18	A	965	916	8.34
19	A	932	885	14.78
20	A	914	867	4.42
21	A	810	768	33.39
22	A	671	637	0.46
23	A	654	621	3.03
24	A	651	618	0.36
25	A	332	315	2.18
26	A	253	241	2.07
27	A	101	95	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	0.015	-0.000
H2	2.450	-0.525	-0.882
H3	2.537	1.010	-0.001
H4	2.450	-0.524	0.882
C5	0.617	0.112	-0.000
O6	-0.065	-1.043	0.000
N7	-1.420	-0.789	0.000
C8	-1.523	0.513	-0.000
H9	-2.507	0.959	-0.000
C10	-0.260	1.150	0.000
H11	-0.041	2.205	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0929	1.0896	1.0929	1.4817	2.4050	3.6061	3.6519	4.6981	2.6150	3.0595
H2	1.0929		1.7722	1.7641	2.1319	2.7151	3.9785	4.1997	5.2491	3.3061	3.7992
H3	1.0896	1.7722		1.7722	2.1204	3.3150	4.3475	4.0905	5.0448	2.8013	2.8416
H4	1.0929	1.7641	1.7722		2.1319	2.7154	3.9787	4.1996	5.2490	3.3058	3.7987
C5	1.4817	2.1319	2.1204	2.1319		1.3415	2.2274	2.1765	3.2364	1.3589	2.1936
O6	2.4050	2.7151	3.3150	2.7154	1.3415		1.3792	2.1322	3.1581	2.2023	3.2484
N7	3.6061	3.9785	4.3475	3.9787	2.2274	1.3792		1.3055	2.0580	2.2596	3.2964
C8	3.6519	4.1997	4.0905	4.1996	2.1765	2.1322	1.3055		1.0808	1.4142	2.2494
H9	4.6981	5.2491	5.0448	5.2490	3.2364	3.1581	2.0580	1.0808		2.2549	2.7633
C10	2.6150	3.3061	2.8013	3.3058	1.3589	2.2023	2.2596	1.4142	2.2549		1.0773
H11	3.0595	3.7992	2.8416	3.7987	2.1936	3.2484	3.2964	2.2494	2.7633	1.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.747	C1	C5	C10	133.973
H2	C1	H3	108.583	H2	C1	H4	107.624
H2	C1	C5	110.898	H3	C1	H4	108.582
H3	C1	C5	110.167	H4	C1	C5	110.899
C5	O6	N7	109.898	C5	C10	C8	103.394
C5	C10	H11	128.050	O6	C5	C10	109.279
O6	N7	C8	105.126	N7	C8	H9	118.876
N7	C8	C10	112.303	C8	C10	H11	128.556
H9	C8	C10	128.821

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

using model chemistry: B1B95/6-31G*

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	-0.561
2	H	0.203
3	H	0.190
4	H	0.203
5	C	0.393
6	O	-0.366
7	N	-0.155
8	C	0.029
9	H	0.187
10	C	-0.299
11	H	0.175

	x	y	z	Total
	1.910	2.554	0.000	3.190
CHELPG
AIM
ESP

	x	y	z
x	9.168	-0.396	0.000
y	-0.396	7.127	0.000
z	0.000	0.000	3.856

<r²>	134.454
(<r²>)^1/2	11.595

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

using model chemistry: B1B95/6-31G*

States and conformations

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