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	hartrees
Energy at 0K	-283.737502
Energy at 298.15K	-283.744300
HF Energy	-283.737502
Nuclear repulsion energy	226.348413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3100	1.13
2	A	3403	3078	0.20
3	A	3268	2957	11.02
4	A	3225	2918	18.25
5	A	3175	2872	18.69
6	A	1799	1628	46.01
7	A	1640	1484	20.43
8	A	1603	1450	11.03
9	A	1601	1448	7.09
10	A	1569	1419	62.33
11	A	1530	1384	6.75
12	A	1401	1267	8.67
13	A	1264	1143	25.28
14	A	1186	1073	6.64
15	A	1164	1053	1.77
16	A	1124	1017	4.15
17	A	1051	951	43.39
18	A	1045	945	1.52
19	A	1044	945	1.30
20	A	992	898	9.15
21	A	874	790	56.22
22	A	729	660	0.27
23	A	700	633	8.91
24	A	652	590	6.57
25	A	361	327	7.47
26	A	302	273	5.17
27	A	144	130	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.118	0.030	0.000
H2	2.491	0.547	0.876
H3	2.498	-0.981	0.000
H4	2.491	0.547	-0.876
C5	-1.470	0.552	0.000
O6	-1.351	-0.757	0.000
N7	-0.028	-1.083	-0.000
C8	0.625	0.017	0.000
C9	-0.270	1.136	-0.000
H10	-0.036	2.177	-0.000
H11	-2.465	0.942	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0831	1.0795	1.0831	3.6265	3.5572	2.4169	1.4928	2.6320	3.0414	4.6731
H2	1.0831		1.7608	1.7513	4.0574	4.1508	3.1251	2.1281	2.9562	3.1323	5.0484
H3	1.0795	1.7608		1.7608	4.2538	3.8549	2.5272	2.1216	3.4845	4.0484	5.3222
H4	1.0831	1.7513	1.7608		4.0574	4.1508	3.1250	2.1280	2.9561	3.1321	5.0485
C5	3.6265	4.0574	4.2538	4.0574		1.3147	2.1802	2.1630	1.3352	2.1674	1.0684
O6	3.5572	4.1508	3.8549	4.1508	1.3147		1.3626	2.1226	2.1804	3.2152	2.0323
N7	2.4169	3.1251	2.5272	3.1250	2.1802	1.3626		1.2790	2.2320	3.2592	3.1687
C8	1.4928	2.1281	2.1216	2.1280	2.1630	2.1226	1.2790		1.4332	2.2586	3.2259
C9	2.6320	2.9562	3.4845	2.9561	1.3352	2.1804	2.2320	1.4332		1.0664	2.2035
H10	3.0414	3.1323	4.0484	3.1321	2.1674	3.2152	3.2592	2.2586	1.0664		2.7245
H11	4.6731	5.0484	5.3222	5.0485	1.0684	2.0323	3.1687	3.2259	2.2035	2.7245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.185	C1	C8	C9	128.179
H2	C1	H3	109.015	H2	C1	H4	107.882
H2	C1	C8	110.393	H3	C1	H4	109.015
H3	C1	C8	110.092	H4	C1	C8	110.392
C5	O6	N7	109.029	C5	C9	C8	102.707
C5	C9	H10	128.626	O6	C5	C9	110.734
O6	C5	H11	116.663	O6	N7	C8	106.895
N7	C8	C9	110.635	C8	C9	H10	128.667
C9	C5	H11	132.603

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

using model chemistry: HF/daug-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	-0.880
2	H	0.271
3	H	0.694
4	H	0.271
5	C	-1.162
6	O	-1.427
7	N	-0.701
8	C	1.667
9	C	-0.775
10	H	0.676
11	H	1.368

	x	y	z	Total
	0.618	3.131	0.001	3.191
CHELPG
AIM
ESP

	x	y	z
x	9.626	-0.004	-0.000
y	-0.004	7.938	0.000
z	-0.000	0.000	5.703

<r²>	134.568
(<r²>)^1/2	11.600

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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