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	hartrees
Energy at 0K	-283.631911
Energy at 298.15K	-283.638687
HF Energy	-283.631911
Nuclear repulsion energy	225.859217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3125	2.79
2	A	3454	3103	0.28
3	A	3315	2979	11.25
4	A	3274	2941	22.09
5	A	3217	2891	19.90
6	A	1826	1641	37.30
7	A	1661	1492	22.17
8	A	1629	1464	5.01
9	A	1626	1461	6.63
10	A	1591	1430	58.06
11	A	1554	1396	11.26
12	A	1412	1269	6.48
13	A	1278	1148	20.52
14	A	1198	1077	6.99
15	A	1174	1055	2.48
16	A	1137	1021	3.09
17	A	1061	953	39.45
18	A	1056	948	9.75
19	A	1037	932	0.42
20	A	997	896	11.15
21	A	879	790	46.89
22	A	730	656	1.59
23	A	705	633	8.85
24	A	652	586	8.70
25	A	361	324	7.26
26	A	300	269	4.76
27	A	138	124	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.121	0.030	0.000
H2	2.498	0.545	0.877
H3	2.501	-0.983	0.000
H4	2.498	0.545	-0.877
C5	-1.473	0.555	0.000
O6	-1.353	-0.759	0.000
N7	-0.028	-1.087	-0.000
C8	0.625	0.018	0.000
C9	-0.269	1.139	-0.000
H10	-0.030	2.181	-0.000
H11	-2.471	0.940	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0848	1.0815	1.0848	3.6327	3.5623	2.4221	1.4965	2.6353	3.0419	4.6818
H2	1.0848		1.7621	1.7536	4.0670	4.1592	3.1330	2.1345	2.9630	3.1357	5.0614
H3	1.0815	1.7621		1.7621	4.2616	3.8602	2.5312	2.1265	3.4896	4.0513	5.3310
H4	1.0848	1.7536	1.7621		4.0671	4.1592	3.1328	2.1345	2.9629	3.1356	5.0616
C5	3.6327	4.0670	4.2616	4.0671		1.3196	2.1877	2.1658	1.3382	2.1740	1.0694
O6	3.5623	4.1592	3.8602	4.1592	1.3196		1.3648	2.1246	2.1854	3.2236	2.0337
N7	2.4221	3.1330	2.5312	3.1328	2.1877	1.3648		1.2835	2.2392	3.2678	3.1744
C8	1.4965	2.1345	2.1265	2.1345	2.1658	2.1246	1.2835		1.4339	2.2596	3.2303
C9	2.6353	2.9630	3.4896	2.9629	1.3382	2.1854	2.2392	1.4339		1.0689	2.2111
H10	3.0419	3.1357	4.0513	3.1356	2.1740	3.2236	3.2678	2.2596	1.0689		2.7390
H11	4.6818	5.0614	5.3310	5.0616	1.0694	2.0337	3.1744	3.2303	2.2111	2.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.017	C1	C8	C9	128.125
H2	C1	H3	108.857	H2	C1	H4	107.847
H2	C1	C8	110.556	H3	C1	H4	108.856
H3	C1	C8	110.112	H4	C1	C8	110.553
C5	O6	N7	109.159	C5	C9	C8	102.702
C5	C9	H10	128.822	O6	C5	C9	110.626
O6	C5	H11	116.308	O6	N7	C8	106.654
N7	C8	C9	110.858	C8	C9	H10	128.476
C9	C5	H11	133.066

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: HF/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	-0.527
2	H	0.187
3	H	0.210
4	H	0.187
5	C	0.209
6	O	-0.441
7	N	-0.188
8	C	0.295
9	C	-0.390
10	H	0.224
11	H	0.235

	x	y	z	Total
	-0.554	3.252	0.000	3.299
CHELPG	-0.499	3.202	0.001	3.241
AIM	-2.265	-2.135	0.004	3.113
ESP	-0.536	3.224	0.001	3.268

	x	y	z
x	8.383	-0.144	-0.000
y	-0.144	6.743	-0.001
z	-0.000	-0.001	3.784

<r²>	134.831
(<r²>)^1/2	11.612

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)