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	hartrees
Energy at 0K	-285.258804
Energy at 298.15K	-285.265199
Nuclear repulsion energy	224.160116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3164	0.14
2	A	3263	3127	3.38
3	A	3171	3039	6.65
4	A	3134	3003	6.71
5	A	3065	2937	13.05
6	A	1663	1593	34.91
7	A	1543	1479	44.68
8	A	1495	1433	8.30
9	A	1481	1419	8.14
10	A	1418	1359	1.21
11	A	1388	1331	7.56
12	A	1282	1229	21.18
13	A	1222	1171	9.51
14	A	1065	1020	2.76
15	A	1064	1019	4.83
16	A	1030	987	12.36
17	A	1015	973	1.09
18	A	952	913	6.80
19	A	925	886	15.80
20	A	906	869	4.59
21	A	804	771	33.61
22	A	667	639	0.35
23	A	651	624	2.79
24	A	646	619	0.64
25	A	335	321	2.27
26	A	252	242	2.14
27	A	91	87	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.102	0.015	-0.000
H2	-2.458	-0.525	0.883
H3	-2.544	1.012	-0.000
H4	-2.457	-0.525	-0.883
C5	-0.620	0.112	-0.000
O6	0.065	-1.048	0.000
N7	1.428	-0.790	-0.000
C8	1.527	0.517	-0.000
H9	2.512	0.966	0.000
C10	0.260	1.154	0.000
H11	0.037	2.210	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0947	1.0913	1.0947	1.4852	2.4132	3.6205	3.6633	4.7110	2.6218	3.0647
H2	1.0947		1.7751	1.7668	2.1363	2.7234	3.9938	4.2123	5.2634	3.3139	3.8055
H3	1.0913	1.7751		1.7751	2.1252	3.3247	4.3625	4.1017	5.0571	2.8080	2.8460
H4	1.0947	1.7668	1.7751		2.1362	2.7232	3.9935	4.2122	5.2633	3.3140	3.8056
C5	1.4852	2.1363	2.1252	2.1362		1.3466	2.2376	2.1846	3.2464	1.3636	2.1984
O6	2.4132	2.7234	3.3247	2.7232	1.3466		1.3875	2.1417	3.1697	2.2104	3.2578
N7	3.6205	3.9938	4.3625	3.9935	2.2376	1.3875		1.3106	2.0639	2.2679	3.3065
C8	3.6633	4.2123	4.1017	4.2122	2.1846	2.1417	1.3106		1.0828	1.4183	2.2551
H9	4.7110	5.2634	5.0571	5.2633	3.2464	3.1697	2.0639	1.0828		2.2602	2.7699
C10	2.6218	3.3139	2.8080	3.3140	1.3636	2.2104	2.2679	1.4183	2.2602		1.0791
H11	3.0647	3.8055	2.8460	3.8056	2.1984	3.2578	3.3065	2.2551	2.7699	1.0791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.812	C1	C5	C10	133.902
H2	C1	H3	108.584	H2	C1	H4	107.603
H2	C1	C5	110.890	H3	C1	H4	108.588
H3	C1	C5	110.204	H4	C1	C5	110.884
C5	O6	N7	109.838	C5	C10	C8	103.479
C5	C10	H11	127.932	O6	C5	C10	109.286
O6	N7	C8	105.041	N7	C8	H9	118.847
N7	C8	C10	112.356	C8	C10	H11	128.589
H9	C8	C10	128.797

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

using model chemistry: B3PW91/6-31G**

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	-0.450
2	H	0.170
3	H	0.155
4	H	0.170
5	C	0.378
6	O	-0.361
7	N	-0.170
8	C	0.079
9	H	0.151
10	C	-0.260
11	H	0.136

	x	y	z	Total
	-1.950	2.561	-0.000	3.219
CHELPG
AIM
ESP

<r²>	135.220
(<r²>)^1/2	11.628

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

using model chemistry: B3PW91/6-31G**

States and conformations

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