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	hartrees
Energy at 0K	-285.474398
Energy at 298.15K	-285.480826
HF Energy	-285.474398
Nuclear repulsion energy	224.257316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3150	0.27
2	A	3234	3113	2.67
3	A	3131	3014	7.84
4	A	3092	2977	6.91
5	A	3041	2928	12.99
6	A	1637	1576	37.75
7	A	1516	1460	48.03
8	A	1489	1433	11.45
9	A	1477	1422	7.52
10	A	1419	1366	0.45
11	A	1372	1320	6.78
12	A	1256	1209	25.38
13	A	1215	1169	8.23
14	A	1069	1029	2.29
15	A	1053	1014	4.68
16	A	1027	988	7.90
17	A	1000	962	2.12
18	A	942	906	10.41
19	A	919	884	4.46
20	A	890	857	15.84
21	A	809	779	40.27
22	A	661	636	0.21
23	A	656	632	0.82
24	A	645	621	2.36
25	A	338	325	2.19
26	A	253	243	2.23
27	A	107	103	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.104	0.014	0.000
H2	2.457	-0.524	-0.881
H3	2.546	1.009	-0.000
H4	2.457	-0.523	0.881
C5	0.623	0.111	-0.000
O6	-0.065	-1.048	0.000
N7	-1.437	-0.785	-0.000
C8	-1.527	0.519	0.000
H9	-2.507	0.970	0.000
C10	-0.257	1.146	-0.000
H11	-0.033	2.197	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0909	1.0881	1.0909	1.4844	2.4156	3.6302	3.6663	4.7091	2.6186	3.0547
H2	1.0909		1.7698	1.7622	2.1314	2.7228	4.0010	4.2117	5.2582	3.3062	3.7919
H3	1.0881	1.7698		1.7698	2.1219	3.3237	4.3678	4.1021	5.0526	2.8063	2.8392
H4	1.0909	1.7622	1.7698		2.1314	2.7231	4.0012	4.2116	5.2581	3.3060	3.7916
C5	1.4844	2.1314	2.1219	2.1314		1.3479	2.2463	2.1886	3.2456	1.3583	2.1864
O6	2.4156	2.7228	3.3237	2.7231	1.3479		1.3966	2.1429	3.1673	2.2016	3.2445
N7	3.6302	4.0010	4.3678	4.0012	2.2463	1.3966		1.3070	2.0551	2.2621	3.2953
C8	3.6663	4.2117	4.1021	4.2116	2.1886	2.1429	1.3070		1.0785	1.4158	2.2463
H9	4.7091	5.2582	5.0526	5.2581	3.2456	3.1673	2.0551	1.0785		2.2564	2.7612
C10	2.6186	3.3062	2.8063	3.3060	1.3583	2.2016	2.2621	1.4158	2.2564		1.0748
H11	3.0547	3.7919	2.8392	3.7916	2.1864	3.2445	3.2953	2.2463	2.7612	1.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.971	C1	C5	C10	134.142
H2	C1	H3	108.624	H2	C1	H4	107.743
H2	C1	C5	110.791	H3	C1	H4	108.624
H3	C1	C5	110.188	H4	C1	C5	110.791
C5	O6	N7	109.854	C5	C10	C8	104.147
C5	C10	H11	127.560	O6	C5	C10	108.886
O6	N7	C8	104.815	N7	C8	H9	118.662
N7	C8	C10	112.297	C8	C10	H11	128.294
H9	C8	C10	129.041

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.243
2	H	0.109
3	H	0.093
4	H	0.109
5	C	0.169
6	O	-0.140
7	N	-0.122
8	C	-0.052
9	H	0.131
10	C	-0.187
11	H	0.133

	x	y	z	Total
	1.971	2.617	-0.001	3.277
CHELPG
AIM
ESP

	x	y	z
x	10.437	-0.340	0.000
y	-0.340	8.185	-0.000
z	0.000	-0.000	5.495

<r²>	135.742
(<r²>)^1/2	11.651

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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