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	hartrees
Energy at 0K	-285.467903
Energy at 298.15K	-285.474343
HF Energy	-285.467903
Nuclear repulsion energy	224.184037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3160	0.27
2	A	3229	3124	2.27
3	A	3126	3025	7.42
4	A	3088	2988	6.49
5	A	3038	2940	13.02
6	A	1635	1582	37.59
7	A	1514	1465	49.43
8	A	1489	1440	11.82
9	A	1477	1429	7.60
10	A	1418	1372	0.41
11	A	1369	1325	6.69
12	A	1254	1214	25.46
13	A	1212	1173	8.18
14	A	1069	1035	2.01
15	A	1051	1017	4.92
16	A	1026	992	7.35
17	A	999	966	2.54
18	A	938	908	10.17
19	A	920	890	4.81
20	A	884	855	15.84
21	A	805	779	41.49
22	A	660	638	0.19
23	A	654	633	0.57
24	A	643	622	2.36
25	A	338	327	2.27
26	A	253	244	2.26
27	A	109	105	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	0.019	-0.000
H2	2.456	-0.519	-0.881
H3	2.538	1.014	-0.001
H4	2.456	-0.518	0.881
C5	0.617	0.109	-0.000
O6	-0.063	-1.049	0.000
N7	-1.424	-0.784	0.000
C8	-1.533	0.513	-0.000
H9	-2.513	0.964	-0.000
C10	-0.258	1.149	-0.000
H11	-0.039	2.201	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0906	1.0871	1.0906	1.4879	2.4141	3.6168	3.6691	4.7112	2.6174	3.0577
H2	1.0906		1.7702	1.7620	2.1329	2.7200	3.9873	4.2132	5.2593	3.3050	3.7945
H3	1.0871	1.7702		1.7701	2.1234	3.3199	4.3512	4.1021	5.0513	2.7995	2.8373
H4	1.0906	1.7620	1.7701		2.1329	2.7204	3.9875	4.2131	5.2592	3.3047	3.7938
C5	1.4879	2.1329	2.1234	2.1329		1.3431	2.2283	2.1881	3.2449	1.3594	2.1922
O6	2.4141	2.7200	3.3199	2.7204	1.3431		1.3870	2.1450	3.1709	2.2066	3.2498
N7	3.6168	3.9873	4.3512	3.9875	2.2283	1.3870		1.3011	2.0589	2.2572	3.2901
C8	3.6691	4.2132	4.1021	4.2131	2.1881	2.1450	1.3011		1.0786	1.4249	2.2541
H9	4.7112	5.2593	5.0513	5.2592	3.2449	3.1709	2.0589	1.0786		2.2623	2.7656
C10	2.6174	3.3050	2.7995	3.3047	1.3594	2.2066	2.2572	1.4249	2.2623		1.0743
H11	3.0577	3.7945	2.8373	3.7938	2.1922	3.2498	3.2901	2.2541	2.7656	1.0743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.930	C1	C5	C10	133.594
H2	C1	H3	108.756	H2	C1	H4	107.767
H2	C1	C5	110.684	H3	C1	H4	108.755
H3	C1	C5	110.128	H4	C1	C5	110.683
C5	O6	N7	109.400	C5	C10	C8	103.578
C5	C10	H11	128.143	O6	C5	C10	109.477
O6	N7	C8	105.830	N7	C8	H9	119.527
N7	C8	C10	111.716	C8	C10	H11	128.279
H9	C8	C10	128.758

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

using model chemistry: B3LYPultrafine/aug-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	-0.633
2	H	0.220
3	H	0.203
4	H	0.220
5	C	0.546
6	O	-0.362
7	N	-0.441
8	C	-0.226
9	H	0.578
10	C	-0.411
11	H	0.307

	x	y	z	Total
	1.989	2.671	-0.001	3.330
CHELPG
AIM
ESP

	x	y	z
x	10.902	-0.251	0.000
y	-0.251	8.592	-0.000
z	0.000	-0.000	5.974

<r²>	135.875
(<r²>)^1/2	11.657

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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