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	hartrees
Energy at 0K	-283.662030
Energy at 298.15K	-283.668382
Nuclear repulsion energy	221.054754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3335	3184	0.64
2	A	3293	3144	1.70
3	A	3179	3036	4.13
4	A	3141	2999	4.21
5	A	3081	2942	5.37
6	A	1637	1563	34.49
7	A	1540	1471	19.24
8	A	1535	1466	10.96
9	A	1466	1400	26.10
10	A	1463	1397	6.05
11	A	1359	1297	7.65
12	A	1240	1184	18.94
13	A	1222	1167	12.23
14	A	1111	1061	11.50
15	A	1070	1022	6.58
16	A	1041	994	2.45
17	A	971	927	5.84
18	A	943	901	2.46
19	A	931	889	4.97
20	A	854	815	52.41
21	A	848	810	9.39
22	A	660	630	0.81
23	A	654	625	0.52
24	A	612	584	1.59
25	A	320	305	2.45
26	A	248	237	4.00
27	A	93	89	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.118	0.015	0.000
H2	2.470	-0.524	-0.884
H3	2.549	1.017	-0.000
H4	2.470	-0.523	0.884
C5	0.636	0.098	-0.000
O6	-0.064	-1.089	0.000
N7	-1.502	-0.770	-0.000
C8	-1.523	0.552	0.000
H9	-2.477	1.053	0.000
C10	-0.231	1.147	-0.000
H11	0.009	2.193	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0938	1.0904	1.0938	1.4843	2.4456	3.7047	3.6811	4.7113	2.6075	3.0323
H2	1.0938		1.7785	1.7683	2.1289	2.7426	4.0770	4.2297	5.2676	3.2970	3.7719
H3	1.0904	1.7785		1.7785	2.1216	3.3557	4.4275	4.0985	5.0262	2.7824	2.7992
H4	1.0938	1.7683	1.7785		2.1289	2.7429	4.0772	4.2296	5.2674	3.2967	3.7715
C5	1.4843	2.1289	2.1216	2.1289		1.3782	2.3080	2.2070	3.2567	1.3607	2.1871
O6	2.4456	2.7426	3.3557	2.7429	1.3782		1.4734	2.1963	3.2265	2.2421	3.2830
N7	3.7047	4.0770	4.4275	4.0772	2.3080	1.4734		1.3221	2.0666	2.3001	3.3260
C8	3.6811	4.2297	4.0985	4.2296	2.2070	2.1963	1.3221		1.0772	1.4229	2.2450
H9	4.7113	5.2676	5.0262	5.2674	3.2567	3.2265	2.0666	1.0772		2.2487	2.7353
C10	2.6075	3.2970	2.7824	3.2967	1.3607	2.2421	2.3001	1.4229	2.2487		1.0734
H11	3.0323	3.7719	2.7992	3.7715	2.1871	3.2830	3.3260	2.2450	2.7353	1.0734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.328	C1	C5	C10	132.789
H2	C1	H3	109.028	H2	C1	H4	107.864
H2	C1	C5	110.415	H3	C1	H4	109.028
H3	C1	C5	110.041	H4	C1	C5	110.416
C5	O6	N7	108.022	C5	C10	C8	104.879
C5	C10	H11	127.533	O6	C5	C10	109.883
O6	N7	C8	103.429	N7	C8	H9	118.585
N7	C8	C10	113.787	C8	C10	H11	127.588
H9	C8	C10	127.628

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

using model chemistry: B1B95/3-21G*

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	-0.664
2	H	0.255
3	H	0.235
4	H	0.255
5	C	0.358
6	O	-0.385
7	N	-0.221
8	C	0.042
9	H	0.257
10	C	-0.350
11	H	0.218

	x	y	z	Total
	1.959	2.859	0.000	3.466
CHELPG
AIM
ESP

	x	y	z
x	8.879	-0.444	0.000
y	-0.444	6.695	0.000
z	0.000	0.000	3.163

<r²>	138.041
(<r²>)^1/2	11.749

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

using model chemistry: B1B95/3-21G*

States and conformations

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