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	hartrees
Energy at 0K	-285.312292
Energy at 298.15K	-285.318704
Nuclear repulsion energy	224.558343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3156	0.64
2	A	3243	3122	4.94
3	A	3149	3031	9.88
4	A	3113	2996	9.97
5	A	3052	2938	15.18
6	A	1654	1592	37.22
7	A	1535	1478	46.89
8	A	1501	1445	10.85
9	A	1487	1432	10.42
10	A	1422	1369	1.26
11	A	1384	1333	7.63
12	A	1273	1226	25.68
13	A	1219	1174	10.56
14	A	1069	1029	3.89
15	A	1061	1022	3.90
16	A	1032	994	10.36
17	A	1011	973	1.24
18	A	952	916	7.49
19	A	921	887	17.43
20	A	899	865	5.32
21	A	806	776	41.35
22	A	667	642	0.29
23	A	655	630	1.87
24	A	648	624	1.16
25	A	335	323	2.37
26	A	252	243	2.75
27	A	96	93	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.098	0.015	0.000
H2	-2.455	-0.523	0.883
H3	-2.544	1.010	-0.001
H4	-2.455	-0.526	-0.881
C5	-0.619	0.110	0.000
O6	0.066	-1.046	-0.000
N7	1.426	-0.786	0.000
C8	1.525	0.516	-0.000
H9	2.512	0.961	-0.000
C10	0.258	1.151	-0.000
H11	0.034	2.206	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0937	1.0905	1.0937	1.4826	2.4101	3.6144	3.6578	4.7059	2.6156	3.0577
H2	1.0937		1.7722	1.7641	2.1338	2.7217	3.9891	4.2074	5.2584	3.3080	3.7984
H3	1.0905	1.7722		1.7722	2.1254	3.3225	4.3578	4.0991	5.0559	2.8055	2.8424
H4	1.0937	1.7641	1.7722		2.1335	2.7202	3.9884	4.2072	5.2584	3.3083	3.7992
C5	1.4826	2.1338	2.1254	2.1335		1.3436	2.2328	2.1819	3.2439	1.3607	2.1956
O6	2.4101	2.7217	3.3225	2.7202	1.3436		1.3852	2.1378	3.1642	2.2055	3.2527
N7	3.6144	3.9891	4.3578	3.9884	2.2328	1.3852		1.3059	2.0570	2.2623	3.3005
C8	3.6578	4.2074	4.0991	4.2072	2.1819	2.1378	1.3059		1.0823	1.4175	2.2539
H9	4.7059	5.2584	5.0559	5.2584	3.2439	3.1642	2.0570	1.0823		2.2617	2.7726
C10	2.6156	3.3080	2.8055	3.3083	1.3607	2.2055	2.2623	1.4175	2.2617		1.0788
H11	3.0577	3.7984	2.8424	3.7992	2.1956	3.2527	3.3005	2.2539	2.7726	1.0788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.938	C1	C5	C10	133.781
H2	C1	H3	108.461	H2	C1	H4	107.510
H2	C1	C5	110.931	H3	C1	H4	108.467
H3	C1	C5	110.456	H4	C1	C5	110.912
C5	O6	N7	109.802	C5	C10	C8	103.488
C5	C10	H11	127.938	O6	C5	C10	109.281
O6	N7	C8	105.157	N7	C8	H9	118.636
N7	C8	C10	112.272	C8	C10	H11	128.574
H9	C8	C10	129.091

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

using model chemistry: B3PW91/6-311G*

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	-0.706
2	H	0.255
3	H	0.246
4	H	0.255
5	C	0.340
6	O	-0.224
7	N	-0.143
8	C	-0.009
9	H	0.228
10	C	-0.456
11	H	0.215

	x	y	z	Total
	-1.934	2.617	-0.000	3.254
CHELPG
AIM
ESP

<r²>	135.165
(<r²>)^1/2	11.626

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

using model chemistry: B3PW91/6-311G*

States and conformations

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