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	hartrees
Energy at 0K	-283.737041
Energy at 298.15K	-283.743859
Nuclear repulsion energy	226.360122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3119	1.14
2	A	3403	3098	0.19
3	A	3268	2976	11.06
4	A	3226	2937	18.27
5	A	3175	2890	18.65
6	A	1800	1638	46.05
7	A	1640	1493	20.59
8	A	1603	1459	11.12
9	A	1601	1457	7.10
10	A	1569	1429	62.34
11	A	1530	1393	6.73
12	A	1401	1276	8.63
13	A	1263	1150	25.10
14	A	1186	1079	6.79
15	A	1164	1060	1.77
16	A	1124	1024	4.16
17	A	1052	958	43.38
18	A	1044	951	1.44
19	A	1044	950	1.51
20	A	993	904	9.22
21	A	873	795	56.25
22	A	729	664	0.27
23	A	700	637	8.91
24	A	652	594	6.58
25	A	361	329	7.48
26	A	301	274	5.18
27	A	142	130	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.118	0.030	-0.000
H2	2.491	0.546	0.876
H3	2.498	-0.981	-0.000
H4	2.491	0.547	-0.875
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	-0.269	1.136	0.000
H10	-0.035	2.176	0.000
H11	-2.464	0.943	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0831	1.0795	1.0831	3.6259	3.5570	2.4172	1.4927	2.6312	3.0402	4.6725
H2	1.0831		1.7607	1.7513	4.0566	4.1504	3.1251	2.1279	2.9552	3.1309	5.0476
H3	1.0795	1.7607		1.7607	4.2539	3.8555	2.5282	2.1218	3.4841	4.0475	5.3222
H4	1.0831	1.7513	1.7607		4.0564	4.1505	3.1254	2.1279	2.9550	3.1304	5.0475
C5	3.6259	4.0566	4.2539	4.0564		1.3149	2.1802	2.1627	1.3351	2.1674	1.0683
O6	3.5570	4.1504	3.8555	4.1505	1.3149		1.3624	2.1223	2.1804	3.2153	2.0322
N7	2.4172	3.1251	2.5282	3.1254	2.1802	1.3624		1.2790	2.2320	3.2593	3.1685
C8	1.4927	2.1279	2.1218	2.1279	2.1627	2.1223	1.2790		1.4330	2.2584	3.2256
C9	2.6312	2.9552	3.4841	2.9550	1.3351	2.1804	2.2320	1.4330		1.0664	2.2036
H10	3.0402	3.1309	4.0475	3.1304	2.1674	3.2153	3.2593	2.2584	1.0664		2.7249
H11	4.6725	5.0476	5.3222	5.0475	1.0683	2.0322	3.1685	3.2256	2.2036	2.7249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.220	C1	C8	C9	128.131
H2	C1	H3	109.004	H2	C1	H4	107.885
H2	C1	C8	110.390	H3	C1	H4	109.004
H3	C1	C8	110.116	H4	C1	C8	110.390
C5	O6	N7	109.029	C5	C9	C8	102.702
C5	C9	H10	128.635	O6	C5	C9	110.731
O6	C5	H11	116.640	O6	N7	C8	106.889
N7	C8	C9	110.649	C8	C9	H10	128.664
C9	C5	H11	132.629

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

using model chemistry: HF/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	-0.815
2	H	0.298
3	H	0.299
4	H	0.298
5	C	-0.660
6	O	-0.356
7	N	-0.548
8	C	0.745
9	C	-0.465
10	H	0.491
11	H	0.713

	x	y	z	Total
	0.620	3.135	-0.000	3.195
CHELPG
AIM
ESP

	x	y	z
x	9.620	-0.003	0.000
y	-0.003	7.933	0.000
z	0.000	0.000	5.700

<r²>	134.553
(<r²>)^1/2	11.600

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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