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	hartrees
Energy at 0K	-285.351301
Energy at 298.15K	-285.357749
Nuclear repulsion energy	224.868298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3152	0.27
2	A	3238	3114	2.83
3	A	3146	3025	6.37
4	A	3106	2987	5.92
5	A	3047	2930	12.23
6	A	1648	1585	39.85
7	A	1529	1470	47.44
8	A	1482	1425	9.70
9	A	1468	1412	8.02
10	A	1408	1354	0.78
11	A	1378	1325	7.73
12	A	1271	1222	23.31
13	A	1214	1168	9.09
14	A	1061	1020	3.20
15	A	1055	1015	3.76
16	A	1027	988	10.50
17	A	1006	968	1.45
18	A	949	912	8.31
19	A	917	882	16.18
20	A	915	880	4.55
21	A	806	775	39.37
22	A	666	641	0.27
23	A	656	631	1.12
24	A	651	626	2.13
25	A	337	324	2.15
26	A	254	244	2.29
27	A	101	97	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.095	0.016	-0.000
H2	-2.450	-0.522	0.882
H3	-2.535	1.011	-0.001
H4	-2.450	-0.523	-0.881
C5	-0.618	0.109	-0.000
O6	0.065	-1.047	0.000
N7	1.425	-0.784	-0.000
C8	1.523	0.516	-0.000
H9	2.505	0.964	-0.000
C10	0.257	1.148	0.000
H11	0.032	2.200	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0919	1.0883	1.0918	1.4806	2.4072	3.6102	3.6527	4.6974	2.6106	3.0493
H2	1.0919		1.7708	1.7623	2.1293	2.7163	3.9832	4.2002	5.2483	3.3007	3.7881
H3	1.0883	1.7708		1.7709	2.1190	3.3158	4.3483	4.0883	5.0407	2.7955	2.8294
H4	1.0918	1.7623	1.7709		2.1292	2.7157	3.9827	4.2002	5.2484	3.3011	3.7888
C5	1.4806	2.1293	2.1190	2.1292		1.3423	2.2297	2.1790	3.2380	1.3580	2.1897
O6	2.4072	2.7163	3.3158	2.7157	1.3423		1.3854	2.1372	3.1623	2.2029	3.2469
N7	3.6102	3.9832	4.3483	3.9827	2.2297	1.3854		1.3038	2.0553	2.2578	3.2934
C8	3.6527	4.2002	4.0883	4.2002	2.1790	2.1372	1.3038		1.0799	1.4150	2.2492
H9	4.6974	5.2483	5.0407	5.2484	3.2380	3.1623	2.0553	1.0799		2.2558	2.7646
C10	2.6106	3.3007	2.7955	3.3011	1.3580	2.2029	2.2578	1.4150	2.2558		1.0760
H11	3.0493	3.7881	2.8294	3.7888	2.1897	3.2469	3.2934	2.2492	2.7646	1.0760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.946	C1	C5	C10	133.720
H2	C1	H3	108.634	H2	C1	H4	107.614
H2	C1	C5	110.828	H3	C1	H4	108.638
H3	C1	C5	110.220	H4	C1	C5	110.823
C5	O6	N7	109.649	C5	C10	C8	103.571
C5	C10	H11	127.844	O6	C5	C10	109.334
O6	N7	C8	105.219	N7	C8	H9	118.848
N7	C8	C10	112.226	C8	C10	H11	128.585
H9	C8	C10	128.926

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.253
2	H	0.110
3	H	0.101
4	H	0.110
5	C	0.193
6	O	-0.110
7	N	-0.090
8	C	-0.047
9	H	0.117
10	C	-0.257
11	H	0.125

	x	y	z	Total
	-1.960	2.511	0.000	3.185
CHELPG
AIM
ESP

<r²>	134.777
(<r²>)^1/2	11.609

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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