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	hartrees
Energy at 0K	-285.025026
Energy at 298.15K	-285.031229
Nuclear repulsion energy	222.219502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3177	0.40
2	A	3186	3141	4.23
3	A	3095	3051	6.59
4	A	3055	3011	7.16
5	A	2994	2951	13.81
6	A	1607	1584	32.31
7	A	1483	1462	34.89
8	A	1468	1447	9.79
9	A	1455	1434	8.49
10	A	1389	1369	0.69
11	A	1341	1322	5.56
12	A	1237	1219	15.60
13	A	1184	1167	9.44
14	A	1040	1025	4.64
15	A	1036	1021	4.15
16	A	997	983	8.86
17	A	973	959	0.76
18	A	911	898	7.98
19	A	868	856	12.73
20	A	855	843	5.44
21	A	768	757	30.16
22	A	648	639	0.30
23	A	626	617	2.94
24	A	621	612	0.38
25	A	324	319	1.97
26	A	241	238	1.97
27	A	78	77	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.114	0.016	0.000
H2	2.478	-0.528	-0.889
H3	2.560	1.021	-0.000
H4	2.478	-0.527	0.890
C5	0.627	0.113	-0.000
O6	-0.062	-1.061	0.000
N7	-1.447	-0.796	0.000
C8	-1.535	0.525	-0.000
H9	-2.526	0.981	-0.000
C10	-0.262	1.161	-0.000
H11	-0.036	2.225	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1038	1.1003	1.1038	1.4908	2.4285	3.6525	3.6844	4.7399	2.6378	3.0833
H2	1.1038		1.7880	1.7792	2.1514	2.7439	4.0333	4.2428	5.3019	3.3391	3.8328
H3	1.1003	1.7880		1.7880	2.1364	3.3490	4.4001	4.1250	5.0867	2.8255	2.8619
H4	1.1038	1.7792	1.7880		2.1515	2.7443	4.0334	4.2427	5.3018	3.3388	3.8324
C5	1.4908	2.1514	2.1364	2.1515		1.3612	2.2640	2.2003	3.2703	1.3741	2.2139
O6	2.4285	2.7439	3.3490	2.7443	1.3612		1.4094	2.1641	3.2001	2.2311	3.2864
N7	3.6525	4.0333	4.4001	4.0334	2.2640	1.4094		1.3243	2.0795	2.2882	3.3347
C8	3.6844	4.2428	4.1250	4.2427	2.2003	2.1641	1.3243		1.0914	1.4230	2.2664
H9	4.7399	5.3019	5.0867	5.3018	3.2703	3.2001	2.0795	1.0914		2.2716	2.7837
C10	2.6378	3.3391	2.8255	3.3388	1.3741	2.2311	2.2882	1.4230	2.2716		1.0878
H11	3.0833	3.8328	2.8619	3.8324	2.2139	3.2864	3.3347	2.2664	2.7837	1.0878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.673	C1	C5	C10	134.023
H2	C1	H3	108.427	H2	C1	H4	107.397
H2	C1	C5	111.155	H3	C1	H4	108.426
H3	C1	C5	110.171	H4	C1	C5	111.156
C5	O6	N7	109.588	C5	C10	C8	103.732
C5	C10	H11	127.744	O6	C5	C10	109.304
O6	N7	C8	104.632	N7	C8	H9	118.505
N7	C8	C10	112.743	C8	C10	H11	128.524
H9	C8	C10	128.752

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

using model chemistry: PBEPBE/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	-0.574
2	H	0.199
3	H	0.187
4	H	0.199
5	C	0.393
6	O	-0.327
7	N	-0.161
8	C	0.030
9	H	0.169
10	C	-0.266
11	H	0.153

	x	y	z	Total
	1.934	2.443	-0.000	3.115
CHELPG
AIM
ESP

	x	y	z
x	9.754	-0.380	0.000
y	-0.380	7.368	-0.000
z	0.000	-0.000	3.931

<r²>	137.136
(<r²>)^1/2	11.710

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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