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	hartrees
Energy at 0K	-285.025025
Energy at 298.15K	-285.031244
Nuclear repulsion energy	222.216670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3169	0.39
2	A	3186	3133	4.23
3	A	3095	3044	6.59
4	A	3055	3004	7.16
5	A	2994	2945	13.82
6	A	1607	1581	32.20
7	A	1483	1459	34.92
8	A	1468	1444	9.87
9	A	1455	1431	8.49
10	A	1389	1366	0.68
11	A	1341	1319	5.55
12	A	1237	1216	15.59
13	A	1184	1164	9.49
14	A	1040	1023	4.62
15	A	1036	1019	4.12
16	A	997	981	8.92
17	A	973	957	0.74
18	A	910	895	7.99
19	A	868	854	12.71
20	A	856	841	5.46
21	A	768	756	30.14
22	A	648	637	0.30
23	A	626	616	3.00
24	A	621	611	0.32
25	A	324	318	1.97
26	A	242	238	1.97
27	A	87	86	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.115	0.016	0.000
H2	2.478	-0.528	-0.889
H3	2.560	1.022	-0.000
H4	2.479	-0.527	0.890
C5	0.627	0.113	-0.000
O6	-0.063	-1.061	0.000
N7	-1.447	-0.796	0.000
C8	-1.534	0.525	-0.000
H9	-2.526	0.982	-0.000
C10	-0.261	1.161	-0.000
H11	-0.035	2.225	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1038	1.1003	1.1038	1.4908	2.4288	3.6528	3.6844	4.7398	2.6375	3.0829
H2	1.1038		1.7880	1.7793	2.1516	2.7446	4.0339	4.2430	5.3021	3.3390	3.8324
H3	1.1003	1.7880		1.7880	2.1361	3.3490	4.3998	4.1242	5.0858	2.8246	2.8606
H4	1.1038	1.7793	1.7880		2.1516	2.7450	4.0341	4.2430	5.3020	3.3388	3.8320
C5	1.4908	2.1516	2.1361	2.1516		1.3613	2.2641	2.2004	3.2703	1.3741	2.2139
O6	2.4288	2.7446	3.3490	2.7450	1.3613		1.4095	2.1641	3.2002	2.2311	3.2864
N7	3.6528	4.0339	4.3998	4.0341	2.2641	1.4095		1.3243	2.0795	2.2882	3.3346
C8	3.6844	4.2430	4.1242	4.2430	2.2004	2.1641	1.3243		1.0914	1.4230	2.2663
H9	4.7398	5.3021	5.0858	5.3020	3.2703	3.2002	2.0795	1.0914		2.2715	2.7835
C10	2.6375	3.3390	2.8246	3.3388	1.3741	2.2311	2.2882	1.4230	2.2715		1.0878
H11	3.0829	3.8324	2.8606	3.8320	2.2139	3.2864	3.3346	2.2663	2.7835	1.0878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.699	C1	C5	C10	133.999
H2	C1	H3	108.429	H2	C1	H4	107.402
H2	C1	C5	111.165	H3	C1	H4	108.428
H3	C1	C5	110.143	H4	C1	C5	111.165
C5	O6	N7	109.585	C5	C10	C8	103.736
C5	C10	H11	127.743	O6	C5	C10	109.302
O6	N7	C8	104.631	N7	C8	H9	118.506
N7	C8	C10	112.745	C8	C10	H11	128.521
H9	C8	C10	128.748

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

using model chemistry: PBEPBEultrafine/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
	1.935	2.443	-0.000	3.116
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>	137.139
(<r²>)^1/2	11.711

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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