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	hartrees
Energy at 0K	-282.637631
Energy at 298.15K	-282.643934
HF Energy	-282.032113
Nuclear repulsion energy	218.314689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3161	0.23
2	A	3284	3135	1.73
3	A	3177	3033	6.13
4	A	3163	3019	7.08
5	A	3096	2955	7.81
6	A	1621	1547	8.61
7	A	1579	1507	7.93
8	A	1578	1506	21.96
9	A	1499	1431	4.40
10	A	1402	1338	16.58
11	A	1348	1287	14.58
12	A	1233	1177	11.20
13	A	1174	1121	6.53
14	A	1138	1086	4.01
15	A	1070	1021	2.64
16	A	1045	998	3.45
17	A	947	904	6.73
18	A	923	881	4.02
19	A	867	827	8.72
20	A	846	807	9.33
21	A	808	771	43.93
22	A	649	619	1.05
23	A	641	612	1.08
24	A	607	579	0.63
25	A	326	311	1.74
26	A	241	230	3.47
27	A	92	87	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	0.016	-0.000
H2	-2.497	-0.517	0.889
H3	-2.566	1.025	-0.000
H4	-2.497	-0.518	-0.888
C5	-0.645	0.108	-0.000
O6	0.061	-1.109	0.000
N7	1.519	-0.783	-0.000
C8	1.543	0.566	-0.000
H9	2.501	1.063	0.000
C10	0.236	1.158	0.000
H11	-0.004	2.209	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0946	1.0938	1.0946	1.5017	2.4751	3.7488	3.7272	4.7617	2.6401	3.0641
H2	1.0946		1.7809	1.7767	2.1474	2.7720	4.1219	4.2758	5.3170	3.3269	3.7994
H3	1.0938	1.7809		1.7809	2.1287	3.3846	4.4672	4.1342	5.0678	2.8057	2.8224
H4	1.0946	1.7767	1.7809		2.1474	2.7717	4.1217	4.2758	5.3171	3.3271	3.7998
C5	1.5017	2.1474	2.1287	2.1474		1.4073	2.3402	2.2349	3.2879	1.3710	2.1966
O6	2.4751	2.7720	3.3846	2.7717	1.4073		1.4943	2.2368	3.2672	2.2747	3.3194
N7	3.7488	4.1219	4.4672	4.1217	2.3402	1.4943		1.3493	2.0907	2.3268	3.3576
C8	3.7272	4.2758	4.1342	4.2758	2.2349	2.2368	1.3493		1.0798	1.4342	2.2567
H9	4.7617	5.3170	5.0678	5.3171	3.2879	3.2672	2.0907	1.0798		2.2672	2.7557
C10	2.6401	3.3269	2.8057	3.3271	1.3710	2.2747	2.3268	1.4342	2.2672		1.0780
H11	3.0641	3.7994	2.8224	3.7998	2.1966	3.3194	3.3576	2.2567	2.7557	1.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.570	C1	C5	C10	133.524
H2	C1	H3	108.935	H2	C1	H4	108.498
H2	C1	C5	110.623	H3	C1	H4	108.935
H3	C1	C5	109.190	H4	C1	C5	110.621
C5	O6	N7	107.474	C5	C10	C8	105.608
C5	C10	H11	127.104	O6	C5	C10	109.907
O6	N7	C8	103.624	N7	C8	H9	118.370
N7	C8	C10	113.388	C8	C10	H11	127.288
H9	C8	C10	128.242

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.596	-0.671
2	H	0.227	0.193
3	H	0.210	0.198
4	H	0.227	0.193
5	C	0.331	0.550
6	O	-0.340	-0.143
7	N	-0.178	-0.325
8	C	0.011	0.278
9	H	0.240	0.097
10	C	-0.344	-0.615
11	H	0.213	0.246

	x	y	z	Total
	-1.772	2.745	0.000	3.267
CHELPG
AIM
ESP	-1.752	2.680	0.000	3.202

	x	y	z
x	8.645	0.446	0.000
y	0.446	6.675	0.000
z	0.000	0.000	3.113

<r²>	141.324
(<r²>)^1/2	11.888

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

using model chemistry: MP2/3-21G

States and conformations

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