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	hartrees
Energy at 0K	-285.347733
Energy at 298.15K	-285.354179
Nuclear repulsion energy	225.057050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3150	0.47
2	A	3266	3117	4.97
3	A	3169	3025	10.18
4	A	3133	2990	10.01
5	A	3071	2931	14.73
6	A	1670	1594	38.21
7	A	1553	1482	48.93
8	A	1509	1440	10.24
9	A	1495	1427	10.54
10	A	1430	1365	1.66
11	A	1397	1333	8.23
12	A	1287	1228	26.48
13	A	1228	1172	10.65
14	A	1075	1026	3.89
15	A	1068	1020	3.23
16	A	1041	994	11.99
17	A	1022	976	1.36
18	A	964	920	7.13
19	A	935	892	17.70
20	A	908	867	5.29
21	A	812	775	41.30
22	A	672	642	0.31
23	A	659	629	1.93
24	A	654	624	1.07
25	A	337	321	2.36
26	A	255	243	2.78
27	A	97	93	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.094	0.015	-0.000
H2	-2.449	-0.524	0.881
H3	-2.540	1.008	-0.001
H4	-2.449	-0.525	-0.881
C5	-0.617	0.110	0.000
O6	0.066	-1.043	0.000
N7	1.421	-0.786	-0.000
C8	1.523	0.513	-0.000
H9	2.509	0.956	0.000
C10	0.258	1.150	0.000
H11	0.035	2.203	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0921	1.0889	1.0921	1.4807	2.4051	3.6048	3.6517	4.6984	2.6117	3.0538
H2	1.0921		1.7700	1.7619	2.1301	2.7151	3.9776	4.1993	5.2489	3.3025	3.7932
H3	1.0889	1.7700		1.7701	2.1223	3.3160	4.3476	4.0930	5.0489	2.8012	2.8389
H4	1.0921	1.7619	1.7701		2.1300	2.7146	3.9772	4.1992	5.2489	3.3027	3.7936
C5	1.4807	2.1301	2.1223	2.1300		1.3401	2.2256	2.1776	3.2380	1.3583	2.1923
O6	2.4051	2.7151	3.3160	2.7146	1.3401		1.3790	2.1321	3.1567	2.2009	3.2466
N7	3.6048	3.9776	4.3476	3.9772	2.2256	1.3790		1.3029	2.0537	2.2576	3.2945
C8	3.6517	4.1993	4.0930	4.1992	2.1776	2.1321	1.3029		1.0805	1.4163	2.2519
H9	4.6984	5.2489	5.0489	5.2489	3.2380	3.1567	2.0537	1.0805		2.2593	2.7703
C10	2.6117	3.3025	2.8012	3.3027	1.3583	2.2009	2.2576	1.4163	2.2593		1.0771
H11	3.0538	3.7932	2.8389	3.7936	2.1923	3.2466	3.2945	2.2519	2.7703	1.0771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.910	C1	C5	C10	133.791
H2	C1	H3	108.505	H2	C1	H4	107.542
H2	C1	C5	110.875	H3	C1	H4	108.508
H3	C1	C5	110.443	H4	C1	C5	110.870
C5	O6	N7	109.859	C5	C10	C8	103.386
C5	C10	H11	127.986	O6	C5	C10	109.300
O6	N7	C8	105.277	N7	C8	H9	118.714
N7	C8	C10	112.177	C8	C10	H11	128.628
H9	C8	C10	129.108

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

using model chemistry: mPW1PW91/6-311G*

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	-0.708
2	H	0.257
3	H	0.247
4	H	0.257
5	C	0.344
6	O	-0.226
7	N	-0.144
8	C	-0.004
9	H	0.228
10	C	-0.464
11	H	0.215

	x	y	z	Total
	-1.928	2.616	-0.000	3.249
CHELPG
AIM
ESP

<r²>	134.677
(<r²>)^1/2	11.605

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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