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	hartrees
Energy at 0K	-283.538385
Energy at 298.15K	-283.545103
Nuclear repulsion energy	223.207328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3157	0.29
2	A	3487	3138	4.16
3	A	3331	2998	22.18
4	A	3305	2974	17.84
5	A	3223	2900	23.21
6	A	1780	1602	52.44
7	A	1663	1497	57.56
8	A	1637	1473	19.62
9	A	1628	1465	12.52
10	A	1581	1422	1.34
11	A	1472	1325	9.16
12	A	1355	1220	32.99
13	A	1316	1184	31.83
14	A	1204	1083	7.77
15	A	1134	1021	5.67
16	A	1132	1019	6.22
17	A	1055	950	11.73
18	A	1053	947	1.67
19	A	1023	921	9.37
20	A	965	868	34.65
21	A	930	837	69.59
22	A	711	640	1.47
23	A	700	630	0.93
24	A	672	604	1.24
25	A	353	318	4.43
26	A	274	247	5.24
27	A	126	114	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-2.119	0.011	-0.000
H2	-2.458	-0.529	0.875
H3	-2.566	0.994	-0.001
H4	-2.458	-0.530	-0.875
C5	-0.632	0.114	0.000
O6	0.070	-1.053	0.000
N7	1.454	-0.779	0.000
C8	1.540	0.521	-0.000
H9	2.501	0.984	-0.000
C10	0.245	1.149	0.000
H11	0.032	2.191	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0827	1.0804	1.0827	1.4901	2.4333	3.6591	3.6944	4.7207	2.6237	3.0620
H2	1.0827		1.7601	1.7502	2.1243	2.7259	4.0166	4.2254	5.2574	3.2996	3.7893
H3	1.0804	1.7601		1.7601	2.1246	3.3373	4.3939	4.1334	5.0666	2.8157	2.8599
H4	1.0827	1.7502	1.7601		2.1242	2.7253	4.0161	4.2253	5.2574	3.2998	3.7898
C5	1.4901	2.1243	2.1246	2.1242		1.3618	2.2696	2.2103	3.2513	1.3566	2.1802
O6	2.4333	2.7259	3.3373	2.7253	1.3618		1.4110	2.1541	3.1712	2.2083	3.2439
N7	3.6591	4.0166	4.3939	4.0161	2.2696	1.4110		1.3036	2.0504	2.2754	3.2933
C8	3.6944	4.2254	4.1334	4.2253	2.2103	2.1541	1.3036		1.0659	1.4387	2.2503
H9	4.7207	5.2574	5.0666	5.2574	3.2513	3.1712	2.0504	1.0659		2.2612	2.7484
C10	2.6237	3.2996	2.8157	3.2998	1.3566	2.2083	2.2754	1.4387	2.2612		1.0640
H11	3.0620	3.7893	2.8599	3.7898	2.1802	3.2439	3.2933	2.2503	2.7484	1.0640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.053	C1	C5	C10	134.291
H2	C1	H3	108.917	H2	C1	H4	107.853
H2	C1	C5	110.308	H3	C1	H4	108.919
H3	C1	C5	110.481	H4	C1	C5	110.302
C5	O6	N7	109.858	C5	C10	C8	104.468
C5	C10	H11	128.086	O6	C5	C10	108.655
O6	N7	C8	104.966	N7	C8	H9	119.507
N7	C8	C10	112.053	C8	C10	H11	127.446
H9	C8	C10	128.440

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

using model chemistry: HF/LANL2DZ

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	-0.605
2	H	0.218
3	H	0.197
4	H	0.218
5	C	0.474
6	O	-0.400
7	N	-0.003
8	C	-0.150
9	H	0.249
10	C	-0.446
11	H	0.248

	x	y	z	Total
	-2.027	3.619	0.000	4.147
CHELPG
AIM
ESP

	x	y	z
x	8.426	0.518	-0.000
y	0.518	7.092	0.000
z	-0.000	0.000	3.893

<r²>	137.423
(<r²>)^1/2	11.723

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

using model chemistry: HF/LANL2DZ

States and conformations

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